Mission Statement
The activities of the research group are aimed at doing leading-edge basic research in the fields of theoretical and computational chemistry, in particular molecular quantum chemistry, computational molecular spectroscopy, first-principles thermochemistry, and reaction kinetics. Regular utilization and extension of algorithms from interdisciplinary areas, such as mathematical statistics, informatics, and information technology, during the investigation of complex chemical systems, and elevation of existing knowledge into new heights by bridging several of these areas is expected. The group develops generally applicable methods and techniques, with special emphasis on related high-level computer codes, which help to understand our wider natural environment (e.g., combustion systems, star formation, and exoplanets), as well as to protect the quality of life (e.g., via an improved scientific understanding of the greenhouse effect on earth and research and development related to climate changes). Establishment of modern, active chemical databases is another core activity of the group. Some of the databases are built upon data mining using novel methods of discrete mathematics, especially noteworthy are those related to high-resolution molecular spectroscopy (spectroscopic networks). The databases include a searchable bibliographical chemical kinetics data collection, a database of high temperature gas kinetics elementary reactions with information on the available experimental data and an assessment of the uncertainty of the rate parameters. Another database includes raw experimental data in the field of combustion chemistry. These specialized databases are cross referenced with each other and with the spectroscopic and thermodynamics databases. All the methods, codes, and databases developed are made available to the general public for the benefit of interested scientists and engineers.
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Prof. Dr. Attila G. Császár Office: 539 Phone: 1629 Email: attila.csaszar at ttk.elte.hu Website: link |
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Dr. Tibor Furtenbacher Office: 538 Phone: -- Email: furtibu at gmail.com Website: link |
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Dr. Péter Árendás Office: -- Phone: -- Email: mreti88 at gmail.com Website: -- |
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Dr. Csaba Fábri Office: 5.116 Phone: 6505 Email: fabrics2 at gmail.com Website: link |
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Dr. Tamás Szidarovszky Office: 5.116 Phone: 6505 Email: tamas821 at gmail.com Website: link |
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Dr. Roland Tóbiás Office: 5.116 Phone: 6505 Email: tobiroli at gmail.com Website: -- |
Quantum Chemistry
Some 30 years ago, Richards [1], and later Schaefer [2,3],
categorized the development of computational quantum chemistry into three ages,
which was accepted by the research community right away.
In the first age of quantum chemistry, the crude computations based on quantum mechanics
were able to provide only qualitative explanations of relevant experiments,
and the agreement between theory and experiment was within let’s say an order of magnitude.
This period lasted up until about the 1950s.
In the second age, the tools of quantum chemistry were developed at a very fast pace.
The availability of digital computers greatly influenced the development of the field
and theory started to offer not only insight into the principles behind the measured
properties but also semi-quantitative results, able to help or even shape measurements.
Then, the year 1978 was chosen as the start of the mature,
third age of quantum chemistry, whereby theory has become able to make
quantitative predictions and thus challenge (or even overrule) experiments
and/or their interpretations.
It has to be pointed out, however, that within this scheme quantum chemistry was
basically identified as electronic structure theory and thus only the development
of electronic structure theory was considered when the successes of
quantum chemistry were discussed.
Of course, the other important branch of quantum chemistry besides electronic structure theory
deals with the motion of the nuclei within the molecule, probed usually
through high-resolution molecular spectroscopy or by following chemical reactions [4].
While electronic structure theory has been quite successful in yielding quantities which
can be related, usually at an elementary level, to experimental observables,
truly quantitative agreement with experiments can only be expected if the motions
of the nuclei are also considered.
It is hoped in this context that we are in, or at least entering,
the fourth age of quantum chemistry [5], whereby quantum chemistry,
now inclusive of both electronic structure and nuclear motion theories,
would quantitatively bridge the gap between ‘effective’, experimental observables and
‘equilibrium’ computed quantities at arbitrary temperatures of interest and provides results
in full quantitative agreement with the best measurements,
help to overrule incorrect measurements, and substitute experiments when
they are too expensive or otherwise impossible to perform.
We may even say tentatively that the fourth age of quantum chemistry started
in one subfield of nuclear motion theory, in molecular spectroscopy, when we could first
demonstrate convincingly [6] that “third-age” electronic-structure techniques can be used
to get spectroscopic accuracy, defined as 1 cm–1 on average,
from purely first-principles computations for the complete experimentally measured spectra of all the
isotopologues of a polyatomic and polyelectronic molecule, water,
via variational nuclear motion computations.
Related publications:
(1) Richards, G. Nature 1979, 278, 507.
(2) Schaefer, H. F. Chimia 1989, 43, 1.
(3) Schaefer, H. F. Science 1986, 231, 1100.
(4) A. G. Császár, G. Czakó, T. Furtenbacher, and E. Mátyus, An Active Database Approach to Complete Rotational-Vibrational Spectra of Small Molecules, Ann. Rep. Comp. Chem. 2007, 3, 155-176.
(5) A. G. Császár, C. Fábri, T. Szidarovszky, E. Mátyus, T. Furtenbacher, and G. Czakó, Fourth Age of Quantum Chemistry: Molecules in Motion, Phys. Chem. Chem. Phys. 2012, 14(3), 1085-1106.
(6) O. L. Polyansky, A. G. Császár, S. V. Shirin, N. F. Zobov, P. Barletta, J. Tennyson, D. W. Schwenke, and P. J. Knowles, High-Accuracy Ab Initio Rotation-Vibration Transitions for Water, Science 2003, 299, 539-542.
Spectroscopy
Hugh Ross, in his famous book The Fingerprint of God (Whitaker House, 1989),
summarized several important questions related to modern science:
(1) Is our universe finite or infinite in size and content?
(2) Has this universe been here forever or did it have a beginning?
(3) Was the universe created?
(4) If the universe was not created, how did it get here?
(5) If the universe was created, how was this creation accomplished,
and what can we learn about the agent and events of creation?
(6) Who or what governs the laws and constants of physics?
(7) Are such laws the products of chance or have they been designed?
(8) How do the laws and constants of physics relate to the support and development of life?
(9) Is there any knowable existence beyond the apparently observed dimensions of the universe?
(10) Do we expect the universe to expand forever, or is a period of contraction to be followed
by a big crunch?
While answers to some of these questions lie outside of the territory of chemistry,
chemistry should help answering some of the last questions where molecules play a decisive role.
It is generally accepted that almost all present-day knowledge about the structure and properties
of molecules comes via studies of their spectra.
Although laboratory measurements are usually considered to be the prime sources
for the relevant information, there are a number of occasions where theory has played,
and will continue to play, a central role in the understanding of properties of molecules and their spectra.
Cutting-edge studies in spectroscopy help to answer more mandane questions than those raised
above but these questions and answers are still highly interesting to those studying nature.
Astronomical environments, such as those found in interstellar media,
are very different from those on Earth.
This dissimilarity leads to a fundamentally different chemistry and to the production
of species that can be hard to create in the laboratory.
Theory can play an important role in predicting the main features of the spectra
of such species or looking for possible spectral matches in other solar systems
and in the atmospheres of exoplanets.
The detailed understanding of the chemistry taking place in astronomical environments
is central to understand a couple of less grand but still important questions:
(1) How did the solar systems form?
(2) Will the understanding of chemistry on earth help to understand chemistry in
diverse astronomical objects?
(3) How did the building blocks of life form on earth and outside of earth?
(4) How did life begin on earth?
(5) Would understanding of the origin of life on earth help to understand the origin
of life and its building blocks in other solar systems and on exoplanets?
Theoretical high-resolution molecular spectroscopy offers important contributions
toward answering at least parts of these questions.
Another important point is that even when laboratory spectra have been
recorded for a particular species, this data may only be partial.
One such situation, which is particularly common for unstable or reactive species,
is that wavelengths can be measured to high accuracy but there is no or extremely
limited information on transition probabilities and line strengths.
To understand these one needs to compute potential energy (PES)
and property (like the dipole moment surface, DMS) hypersurfaces [1,2]
which can be obtained with modern techniques of electronic structure theory.
Computing accurate and global PESs and DMSs is still a considerable challenge for polyatomic systems.
It must be realized that many modelling applications are particularly demanding on spectroscopic data.
For example, to model the role of triatomic species,
such as H2O [3] or [H,C,N], which are important components of O-rich and C-rich cool stars, respectively,
may require up to a billion vibration-rotation transitions.
The laboratory measurement and analysis of a dataset of transitions of this size
is completely impractical.
Computational molecular spectroscopy, with its fourth-age quantum chemical techniques [4],
come to the rescue and allows the straightforward determination of huge molecular linelists.
Related publications:
[1] A. G. Császár, W. D. Allen, Y. Yamaguchi, and H. F. Schaefer III,
Ab Initio Determination of Accurate Potential Energy Hypersurfaces for the Ground Electronic States
of Molecules, in Computational Molecular Spectroscopy, 2000, eds. P. Jensen and P. R. Bunker,
Wiley: New York.
[2] A. G. Császár, G. Tarczay, M. L. Leininger, O. L. Polyansky, J. Tennyson, and W. D. Allen,
Dream or Reality: Complete Basis Set Full Configuration Interaction Potential Energy Hypersurfaces,
in Spectroscopy from Space, edited by J. Demaison, K. Sarka, and E. A. Cohen (Kluwer, Dordrecht, 2001),
pp. 317-339.
[3] O. L. Polyansky, A. G. Császár, S. V. Shirin, N. F. Zobov, P. Barletta, J. Tennyson,
D. W. Schwenke, and P. J. Knowles, High-Accuracy Ab Initio Rotation-Vibration Transitions of Water,
Science 2003, 299, 539-542.
[4] A. G. Császár, C. Fábri, T. Szidarovszky, E. Mátyus, T. Furtenbacher, and G. Czakó,
Fourth Age of Quantum Chemistry: Molecules in Motion, Phys. Chem. Chem. Phys. 2012, 14(3), 1085-1106.
Reaction Kinetics
Detailed reaction mechanisms may contain from several hundred to several tens of
thousands of reaction steps. Such detailed reaction mechanisms are widely used
in science and engineering for the description of combustion systems, atmospheric chemistry,
process engineering, and even biological processes. The reaction mechanisms
contain a large number of reaction rate parameters, and they may also contain many
spectroscopic and thermodynamic data.
Studies in reaction kinetics in the research group are centered around the
investigation of uncertainty [1, 2]. Experimental data are collected from
the literature and the uncertainty of these data is assessed. Such
experimental data include the results of direct measurements, when the rate
coefficients are measured directly, and indirect measurements.
In combustion systems such indirect measurements include determinations of
laminar flame velocity and ignition delay time. Fitting reaction kinetic and
thermodynamic parameters of detailed reaction mechanisms to direct and
indirect experimental data allows a new, more accurate determination of
important physico-chemical parameters [3, 4]. Another important result of
such parameter fitting studies is the determination of the correlated
uncertainty of the parameters of these mechanisms.
Successful application of detailed reaction mechanisms depends on
the reliability of the simulation results, which can be quantified by their
uncertainty. The methods of uncertainty analysis [3, 5] allow the
calculation of the uncertainty of model results based on the uncertainty of
model parameters. The obtained uncertainty information is important for all
users of detailed reaction mechanisms.
Related publications:
[1] T. Turányi, T. Nagy, I. Gy. Zsély, M. Cserháti, T. Varga, B.T. Szabó,
I. Sedyó, P. T. Kiss, A. Zempléni, H. J. Curran, Determination of rate
parameters based on both direct and indirect measurements,
Int.J.Chem.Kinet., 2012, 44, 284-302.
[2] T. Nagy, T. Turányi, Uncertainty of Arrhenius parameters, Int. J. Chem.
Kinet., 2011, 43, 359-378.
[3] A.S. Tomlin, T. Turányi, Investigation and improvement of reaction
mechanisms using sensitivity analysis and optimization, Chapter 16 in:
Development of detailed chemical kinetic models for cleaner combustion,
editors: F. Battin-Leclerc, E. Blurock, J. Simmie, pp. 411-445, Springer,
Heidelberg, 2013
[4] I. Gy. Zsély, T. Varga, T. Nagy, M. Cserháti, T. Turányi, S. Peukert, M.
Braun-Unkhoff, C. Naumann, U. Riedel, Determination of rate parameters of
cyclohexane and 1-hexene decomposition reactions, Energy, 2012, 43 , 85-93.
[5] J. Zádor, I. Gy. Zsély, T. Turányi, M. Ratto, S. Tarantola, A. Saltelli,
Local and global uncertainty analyses of a methane flame model, J. Phys.
Chem. A, 2005, 109, 9795-9807.
Thermochemistry
NEAT [1], standing for
„network of computed reaction anthalpies leading to atom-based thermochemistry”,
is a simple and fast, weighted, linear least-squares refinement protocol and code
for inverting the information contained in a network of quantum chemically computed 0 K
reaction enthalpies.
This inversion yields internally consistent 0 K enthalpies of formation for
the species of the network.
The refinement takes advantage of the fact that the accuracy of computed enthalpies
depends strongly on the quantum-chemical protocol employed for their determination.
Different protocols suffer from different sources of error;
thus, the reaction enthalpies computed by them have “random” residual errors.
Since it is much more natural for quantum-chemical energy and enthalpy results,
including reaction enthalpies, to be based on the electronic ground states of
the atoms and not on the historically preferred elemental states,
and since these two possible protocols can be converted into each other straightforwardly,
it is proposed that first-principles thermochemistry should employ the
ground electronic states of atoms.
In this scheme, called atom-based thermochemistry (AT),
the enthalpy of formation of a gaseous compound corresponds simply to the
total atomization energy of the species;
it is always positive, and it reflects the bonding strength within the molecule.
The inversion protocol developed and based on AT is termed NEAT, which represents
the fact that the protocol proceeds from a network of computed reaction enthalpies
toward atom-based thermochemistry, most directly to atom-based enthalpies of formation.
First-principles thermochemistry relies on advanced techniques of electronic structure theory
to compute accurate electronic thermochemical quantities,
while for the determination of temperature-dependent, effective quantities one needs
the techniques of nuclear motion theory.
One of the key questions in electronic structure theory concerns the accuracy of the
computed molecular quantities, including relative energies.
The composite focal-point analysis (FPA) approach developed some two decades ago by us [2-5]
provides a clean way to determine the uncertainties of computed relative energies.
Another important area of the application of quantum chemistry in thermochemistry concerns the determination of accurate
partition functions and related thermochemical data of small(er) molecules with well-defined uncertainties. The traditional
approaches rely either on simple model assumptions or on effective Hamiltonians fitted to experimental data. Thus, they give
poor results with unknown uncertainties especially at higher temperatures. Based on the joint use of the in-house MARVEL protocol
and nuclear motion computations, the explicit summation technique based on accurate rovibrational energy levels with known
uncertainties offers a clean and accurate way to determine thermochemical quantities over a wide temperature range (T lt 6000 K)
which could be used in many scientific and engineering applications.
Related publications:
[1] A. G. Császár and T. Furtenbacher,
From a Network of Computed Reaction Enthalpies to Atom-Based Thermochemistry (NEAT),
Chem. Eur. J. 2010, 16(16), 4826-4835.
[2] W. D. Allen, A. L. L. East, and A. G. Császár,
Structures and Conformations of Non-Rigid Molecules, edited by J. Laane, M. Dakkouri,
B. van der Veken and H. Oberhammer (Kluwer, Dordrecht, 1993), pp. 343-373.
[3] A. G. Császár, W. D. Allen, and H. F. Schaefer, III,
In Pursuit of the Ab Initio Limit for Conformational Energy Prototypes, J. Chem. Phys. 1998,
108, 9751-9764.
[4] A. G. Császár, W. D. Allen, Y. Yamaguchi, and H. F. Schaefer III,
Ab Initio Determination of Accurate Potential Energy Hypersurfaces for the
Ground Electronic States of Molecules, in Computational Molecular Spectroscopy, 2000,
eds. P. Jensen and P. R. Bunker, Wiley: New York.
[5] A. G. Császár, G. Tarczay, M. L. Leininger, O. L. Polyansky, J. Tennyson, and W. D. Allen,
Dream or Reality: Complete Basis Set Full Configuration Interaction Potential Energy Hypersurfaces,
in Spectroscopy from Space, edited by J. Demaison, K. Sarka, and E. A. Cohen
(Kluwer, Dordrecht, 2001), pp. 317-339.
Publication highlighted by EditorsJun 5, 2024
A research article entitled “Coupling polyatomic molecules to lossy nanocavities: Lindblad vs Schrödinger description” (https://doi.org/10.1063/5.0205048) has been chosen to be promoted as an Editor’s Pick in the Journal of Chemical Physics. The article compares quantum-dynamical descriptions based on the time-dependent Schrödinger and Lindblad master equations for a molecule coupled to a lossy nanocavity.
Publication in the Journal of Physical Chemistry LettersApril 23, 2024
A research article entitled “Impact of Cavity on Molecular Ionization Spectra” (https://doi.org/10.1021/acs.jpclett.4c00247) was published in the Journal of Physical Chemistry Letters, a leading-edge research journal of the Americal Chemical Society. The article presents the very first investigation of molecular ionization spectra in a cavity environment.
New Feature Article April 10, 2024
A Focused Review titled “Classical and quantum light-induced non-adiabaticity in molecular systems” (https://doi.org/10.1116/5.0191522) was published in AVS Quantum Science, a journal of the American Institute of Physics. The Editors have chosen to promote our work as a Feature Article.
Best Chemistry ScientistApril 27, 2023
Research.com, a leading academic platform for researchers, has released the 2023 Edition of the Ranking of Best Scientists in the field of Chemistry. Attila G. Császár has ranked #2 in Hungary and #4504 in the world. He has also been recognized with the Chemistry Leader Award for 2023. The ranking is based on D-index (Discipline H-index) metric, which only includes papers and citation values for an examined discipline.
The full ranking for Hungary is available here.
The full world ranking is available here.
Top downloaded article March 30, 2023
Our article titled “Topological aspects of cavity-induced degeneracies in polyatomic molecules” (https://doi.org/10.1002/qua.26750) is among the most downloaded papers in International Journal of Quantum Chemistry.
Publication in Chemical Communications November 21, 2022
A research article entitled “Radiative emission of polaritons controlled by light-induced geometric phase” (https://doi.org/10.1039/D2CC04222C) was published in Chemical Communications, a journal of the Royal Society of Chemistry publishing results of outstanding urgency and significance across the chemical sciences. Our communication highlights the impact of light-induced geometric phase effects on ultrafast radiative emission from the lower molecular polaritonic state.
Publication in the Journal of Physical Chemistry Letters January 27, 2022
A research article entitled “Probing Light-Induced Conical Intersections by Monitoring Multidimensional Polaritonic Surfaces” (https://doi.org/10.1021/acs.jpclett.1c03465) was published in the Journal of Physical Chemistry Letters, a leading-edge research journal of the Americal Chemical Society. The article demonstrates that the time-resolved ultrafast radiative emission of an optical cavity can be utilized to follow both nuclear wavepacket dynamics on, and nonadiabatic population transfer between, molecular polaritonic surfaces.
Publication in Chemical Science January 28, 2021
An Edge Article entitled “Born–Oppenheimer approximation in optical cavities: from success to breakdown” (https://doi.org/10.1039/D0SC05164K) was published in Chemical Science, a flagship journal of the Royal Society of Chemistry. The paper became part of the Editor’s Choice – Graeme Day and 2020 Chemical Science HOT Article Collection themed collections. Our work takes an important step towards a better understanding of the Born-Oppenheimer approximation applied to molecular polaritonic states.
On the cover of Journal of Physical and Chemical Reference DataJan 11, 2021
A research article authored by members of KKRK was featured on the front cover of the Journal of Physical and Chemical Reference Data. The paper gives an update to the W2020 database of validated experimental transitions and accurate empirical energy levels of water isotopologues. The W2020 database now contains almost all of the transitions required for a successful spectroscopic modeling of atmospheric water vapor.
A "2020 Hot PCCP article"Jun 10, 2020
A research article co-authored by three members of KKRK has been recognized by the Editors of Physical Chemistry Chemical Physics (PCCP) as a 2020 Hot PCCP article. The perspective-style article titled "Rotational–vibrational resonance states" presents a number of different theoretical approaches and computational methods to describe the metastable rovibrational resonance states of polyatomic molecules.
Academic Youth PrizeJan 15, 2020
Tamás Szidarovszky, a member of KKRK received the Academic Youth Prize from the leaders of the Hungarian Academy of Sciences. The Academic Youth Prize was founded by the Secretary General of the Hungarian Academy of Sciences in 1972 to encourage the professional work of young researchers and to acknowledge outstanding scientific achievements.
Publication in the Journal of Physical Chemistry Letters (JPCL)Aug 30, 2019
As a result of a joint research project between KKRK and scientists at the University of Cologne, a paper titled "Infrared Signatures of the HHen+ and DHen+ (n = 3–6) Complexes" was published in the prestigious journal of JPCL. The published article contains the first experimental characterization of vibrational fundamentals of the He–X+–He (X = H, D) chromophore of the in situ prepared HHen+ and DHen+ (n = 3–6) complexes. The experimental results are supported and verified by first-principles quantum-chemical computations.
Contributing to Strong Field ChemistryAug 15, 2019
A research article co-authored by two members of KKRK (Tamás Szidarovszky and Attila G. Császár) has been included in the virtual issue of the American Chemical Society (ACS) titled "Strong Field Chemistry". The collection was published jointly by The Journal of Physical Chemistry A and The Journal of Physical Chemistry Letters to highlight the progress and to show the future direction of this important field. The selected article co-authored by KKRK members contains the theoretical framework for computing the absorption and stimulated emission spectrum of molecules dressed by laser light, and shows how the presence of a so-called light-induced conical intersection affects the rovibronic spectrum.
Participation at ISUILS 2019Aug 10, 2019
Tamás Szidarovszky, a member of KKRK was invited to give a presentation at the International Symposium of Ultrafast and Intense Laser Science 2019 held in Kushiro, Japan. He gave a talk about the theoretical simulations on the strong-field Fourier transform spectroscopy of H2O+ and D2O+ cations, which were carried out under a joint project between KKRK and the group of Professor Kaoru Yamanouchi at The University of Tokyo.
Excellent Researcher AwardJun 1, 2019
Tamás Szidarovszky, a researcher of KKRK has received the "Excellent Researcher of the Institute of Chemistry, Eötvös Loránd University" award. The annual prize is awarded to a scientist of the institute, who demonstrated outstanding scientific results in the preceding year. The two publications of KKRK forming the basis of this year's award are titled "Direct signatures of light-induced conical intersections on the field-dressed spectrum of Na2" and "Conical intersections induced by quantum light: field-dressed spectra from the weak to the ultrastrong coupling regimes".
In the FameLab finalsMay 15, 2019
Tamás Szidarovszky, a researcher of KKRK has reached the finals of FameLab Hungary. FameLab is a global science communication competition, in which participants have three minutes to present a scientific topic to the judges and audience. Tamás's talk was on the physics of drums, the presentation can be seen here (starting at around 54:00).
Publication highlighted by EditorsJan 10, 2019
A research article co-authored by two members of KKRK has been chosen to be promoted as an Editor’s Pick in the Journal of Chemical Physics. The article titled “Controlling tunneling in ammonia isotopomers” reports the first full-dimensional rotational-vibrational investigation of the coherent inhibition and enhancement of tunneling in ammonia isotopomers by laser fields.
Publication in the Journal of Physical Chemistry Letters (JPCL)Oct 30, 2018
As a result of a joint research project between KKRK and scientists at the University of Debrecen, a paper titled "Conical intersections induced by quantum light: field-dressed spectra from the weak to the ultrastrong coupling regimes" was published in the prestigious journal of JPCL. The published article contains the theoretical framework for computing the absorption and stimulated emission spectrum of molecules dressed by the quantized radiation field of a microscopic cavity.
Publication among top 10 most read papers of JPCRDSept 25, 2018
A research article co-authored by members of KKRK is among the top 10 most read papers of The Journal of Physical Chemistry Reference Data in 2018. The paper demonstrates state-of-the-art determination of thermochemical functions for heavy water and its substituent isotopologues. The accurate data published can be used to predict the gas-phase thermodynamic properties of heavy water at very low, or elevated temperatures.
Invited talk at CESTC2018Sept 16, 2018
A member of KKRK was invited to give a talk at the 16th Central European Symposium on Theoretical Chemistry (CESTC2018) held in Srni (Czeck Republic) between the 9th and 12th of September 2018. The topic of the lecture was the theoretical description and computation of the rovibronic spectrum of so-called light-dressed molecules, which are formed when molecules interact with long laser pulses or the radiation field of microscopic optical or plasmonic cavities. Investigating the spectrum of light-dressed molecules reveals much of the physical nature of these systems and provides valuable spectroscopic data on the molecules not observable in classical gas-phase spectroscopy.
The first application of quantum graphs to the vibrational quantum dynamics of moleculesAug 1, 2018
Two members of KKRK (Csaba Fábri and Attila G. Császár) have published a Communication titled Vibrational quantum graphs and their application to the quantum dynamics of CH5+ in Physical Chemistry Chemical Physics. The paper describes the very first application of the quantum-graph model to the vibrational quantum dynamics of molecules and demonstrates that the simple and intuitive quantum-graph model is able to decipher the complex and unique vibrational quantum dynamics of CH5+. Csaba Fábri presented a poster (AMOC 2018), an invited talk (3rd COST MOLIM General Meeting) and a contributed talk (Internal Symposium on Molecular Spectroscopy) about the topic.
Building strong ties with Prof. Bill PoirierJul 5, 2018
On June 27, 2018, Prof. Bill Poirier (Texas Tech University, Lubbock, TX), a previous visitor to the KKRK group, received a two-year supplement for his existing NSF CHE 1665370 grant, entitled Massively Parallel Quantum Dynamics: Computing many accurate quantum states for real molecular applications. The supplement is aimed at establishing a strong collaboration between Poirier, Jonathan Tennyson (UCL, London), and Attila G. Császár and the KKRK team. The joint effort is directed toward enabling algorithmic improvements, joint code development and outreach activities, and the significant extension of the computational quantum dynamics user base. The collaboration will begin to explore the development of a common syntax for quantum dynamical rovibrational spectroscopy computations for the benefit of the various user communities currently impacted by the well-established quantum dynamics codes of the collaborators.
KKRK lecture at COST Traning SchoolJul 2, 2018
A member of KKRK was invited to give a lecture at the COST Training School "Bridging experiment and theory in precision spectroscopy" held in Toruń (Poland) between the 26th and 30th of June 2018. The topic of the lecture was the theoretical description and computation of metastable quantum states (also called quasibound or resonance states), which play a fundamental role in a large variety of chemical and physical processes.
A "Hot" and "Highly Cited" KKRK paperJul 1, 2018
A research article co-authored by two members of KKRK has been recognized in the Web of Science core collection both as a "Hot Paper" and a "Highly Cited Paper" (a hot paper represents a top 0.1% paper in the research field). The article titled "The HITRAN2016 molecular spectroscopic database" describes the contents of the 2016 edition of the canonical HITRAN molecular spectroscopic information system, which is one of the most popular and widely used databases of the scientific and engineering communities. The compilation can be accessed at www.hitran.org.
Contribution of KKRK to ISUILS 2018May 18, 2018
Tamás Szidarovszky, a member of KKRK became a co-chair of the International Symposium of Ultrafast and Intense Laser Science 2018. The conference is to be held between October 14th and 19th, 2018, in Visegrád, Hungary.
Publication in the Journal of Physical Chemistry Letters (JPCL)May 7, 2018
As a result of a joint research project between KKRK and scientists at the University of Debrecen, a paper titled "Direct signatures of light-induced conical intersections on the field-dressed spectrum of Na2" was published in the prestigious journal of JPCL. The published article contains the theoretical framework for computing the absorption and stimulated emission spectrum of molecules dressed by laser light, and shows how the presence of a so-called light-induced conical intersection effects the rovibronic spectrum.
KKRK member awarded for reviewer activities by an Elsevier journalApr 15, 2018
Tamás Szidarovszky, a member of KKRK has been awarded a Certificate of Outstanding Contribution in Reviewing by the Karbala International Journal of Modern Science.
Distinguished Scientist visiting KKRKMar 21, 2018
Professor Kaoru Yamanouchi from The University of Tokyo will visit our laboratory in April this year. During his visit Professor Yamanouchi will discuss with us ongoing as well as potential future collaborations between KKRK and the Yamanouchi Laboratory. We are looking forward to welcoming you in Hungary Professor Yamanouchi!
Publication highlighted as Editor's choice articleMar 15, 2018
A research article co-authored by members of KKRK was selected as Editor's choice at The Journal of Physical Chemistry Reference Data. The paper demonstrates state-of-the-art determination of thermochemical fucntions for heavy water and its substituent isotopologues. The accurate data published can be used to predict the gas-phase thermodynamic properties of heavy water at very low, or elevated temperatures.
AMOC 2018 organized by KKRK membersMar 1, 2018
Researchers of KKRK are organizing the third AMOC (Anharmonicity in Medium-Sized Molecules and Clusters) conference this year, to be held in Budapest between April 16-19. The first two meetings were held in Paris and Madrid in 2012 and 2015, respectively. The AMOC conferences are designed to facilitate a deep and critical discussion of all topics related to anharmonicity in a broad sense in a friendly and welcoming atmosphere.
MOLIM 2018 in BudapestFeb 10, 2018
The 3rd General Meeting of our COST action CM1405, MOLIM will take place in Budapest between April 19 and 21, 2018. Following the well-established traditions of MOLIM, with the two previous meetings taking place in Paris (August 27 - 29, 2015) and Dubrovnik (October 10-12, 2016), there will be talks given by members of the four Working Groups and the three Task Forces of MOLIM as well as by young scientists who made significant contributions to the successes of our Action.
Publication in the HITRAN2016 Special IssueDec 31, 2017
Researchers of KKRK participated in a joint international work contributing to the HITRAN2016 Special Issue of the Journal of Quantitative Spectroscopy and Radiative Transfer. The publication presents total internal partition functions for 166 isotopologues of 51 molecules important in planetary atmospheres.
Invited talk at APCTCC8Dec 18, 2017
Professor Attila Császár gave an invited talk at the 88th Asia-Pacific Conference of Theoretical and Computational Chemistry (December 15-17, 2017, Mumbai, India) with the title "Molecules in Motion".
Short Term Scientific Mission at ETH ZürichNov 15, 2017
Csaba Fábri, a member of KKRK completed a Short Term Scientific Mission (STSM) at ETH Zürich between 2017-10-26 and 2017-11-09. STSMs aim to promote exchange (mobility) and allow scientists, especially Early Career Investigators, to visit an active research group in another MOLIM-participating country in order to foster collaboration, share knowledge, learn a new technique, and undertake research of common interest. The title of the STSM work plan of Csaba Fábri is "Time-dependent quantum dynamics of achiral and chiral molecules under coherent irradiation".
Invited talkNov 12, 2017
Professor Attila Császár gave an invited talk at the 25th International Conference on Current Trends in Computational Chemistry (November 9-11, 2017, Jackson, MS, USA) with the title "Molecules in Motion".
Participation at ISUILS 2017Nov 10, 2017
Tamás Szidarovszky, a member of KKRK was invited to be a discussion leader at the International Symposium of Ultrafast and Intense Laser Science 2017. He gave an introductory talk on the topic of molecules in intense laser fields, and presented a poster with the title "LIMAO: Cross-platform software for simulating laser-induced alignment and orientation dynamics of linear-, symmetric- and asymmetric tops" representing a joint project between KKRK and the group of Professor Kaoru Yamanouchi at The University of Tokyo.
Publication highlighted as Editor's choice articleNov 1, 2017
A research article co-authored by members of KKRK was selected as Editor's choice in the October 7, 2017 issue of The Journal of Chemical Physics. The paper demonstrates a state-of-the-art approach for describing and understanding the nuclear motion of highly flexible, so-called astructural polyatomic molecules. Numerical results are presented for the CH5+ cation.
Invited talkOct 5, 2017
Professor Attila Császár gave an invited talk at the MOLIM Workshop on Intermolecular Interactions (October 2-4, 2017, Santiago de Compostela, Spain) with the title "The Fairyland of Molecular Complexes".
Invited talk at WATOCSep 2, 2017
Professor Attila Császár gave an invited talk at the 11th Triennial Congress of the World Association of Theoretical and Computational Chemists (August 27-Sept. 1, Munich, Germany) with the title "Astructural Molecules".
Invited talk at the Telluride WorkshopJul 22, 2017
Professor Attila Császár gave an invited talk at the Telluride Workshop on Spectroscopy and Dynamics of Coupled Anharmonic Vibrations of Floppy Molecular Systems (July 17-21, 2017, Telluride, CO, USA) with the title "The Chemical Fairyland of Loosely Bound Molecules".
Postdoctoral grant of the National Research, Development and Innovation Office awarded to KKRK researchersJul 10, 2017
Csaba Fábri and Tamás Szidarovszky, two researchers of KKRK were awarded with the prestigious postdoctoral grant of the National Research, Development and Innovation Office. The title of Csaba Fábri's project is "Development of novel methods in quantum molecular dynamics", while the title of Tamás Szidarovszky's project is "Rovibrational control of polyatomic molecules using laser fields".
On the cover: Complex rovibrational dynamics of the ArNO+ complexMar 1, 2017
A research article authored by members of KKRK was featured on the front cover of the journal Physical Chemistry Chemical Physics. The paper presents a detailed analysis of the bound and metastable rovibrational states of the weakly-bound ArNO+ complex based on high-quality quantum mechanical simulations.
Distinguished Guest Scientist at KKRK: Prof. Bill PoirierFeb 1, 2017
Professor Bill Poirier from Texas Tech University will stay in our group as a Hungarian Academy of Sciences Distinguished Guest Scientist until July this year. During his stay at KKRK, Professor Poirier will be involved in a joint project with KKRK, which focuses on the critical evaluation and validation of the complete set of previously published experimental rotational-vibrational line positions for the four stable sulphur isotopologues of the semirigid SO2 molecule. Professor Poirier will also give a lecture serier on quantum dynamics at the Eötvös Loránd University during the spring semester. Welcome to our group Bill!
On the cover: Small Molecules - Big DataNov 20, 2016
A research article authored by members of KKRK was featured on the front cover of The Journal of Physical Chemistry A. The paper focuses on the large-scale spectroscopic networks generated by the rovibronic spectra of molecules. The efficient MARVEL (Measured Active Rotational–Vibrational Energy Levels) approach developed at KKRK as well as the merits of the graph theoretical approach to specroscopy are discussed in the article.
Helping IAPWSSept 20, 2017
The International Association for the Properties of Water and Steam (IAPWS) plans to update its standard equation of state for the thermodynamic properties of heavy water, D2O. To help this effort, the KKRK team published highly-accurate thermodynamic data in the prestigeous Journal of Physical and Chemical Reference Data of NIST (National Institute of Standards and Technology of the USA), most importantly temperature-dependent ideal-gas partition functions in the 0-6000 K interval, for three heavy-water isotopologues, forming the basis of the Vienna Standard Mean Ocean Water (VSMOW). The results obtained, based on the joint use of nine million experimental and computed rovibrational energy levels determined by the KKRK team, have a number of terrestrial and extraterrestrial applications.
Math/Chem/Comp, MC2-29Nov 18, 2016
The 29th International Course and Conference on the Interfaces among Mathematics, Chemistry and Computer Sciences (Math/Chem/Comp, MC2-29) will be held between June 19–25, 2017, in Dubrovnik, Croatia under the joint auspices of the Inter-University Center, Dubrovnik, Croatia, the University of Zagreb, and the Rudjer Bošković Institute, Zagreb, Croatia. The first circular of the meeting has just become available.
Spectroscopic networks on the front cover of J. Phys. Chem. ANov 17, 2016
The cover of the November 17, 2016 issue of the ACS journal J. Phys. Chem. A depicts an image associated with a review-like paper, entitled Small Molecules - Big Data, of three founding members of KKRK, Dr. Attila G. Császár, Dr. Tibor Furtenbacher, and Péter Árendás (working hard on finishing up his PhD thesis). According to the authors the marriage of high-resolution molecular spectroscopy and modern network theory offers several new and promising tools for improving our understanding of the complex nuclear dynamics of even small molecular systems. Furthermore, via the MARVEL approach built upon spectroscopic networks and developed extensively within KKRK, the network-theoretical approach serves well the needs of a wide range of modelers and engineers by helping the verification and systematization of line-by-line data deposited in spectroscopic databases (like HITRAN).
Solving a long-time puzzle for the CH4.H2O dimerSep 7, 2016
The September 7, 2016 issue of Phys. Chem. Chem. Phys. contains a research article co-authored by members of KKRK advertized on the inside back cover of the journal. The paper, prepared in collaboration with researchers from the University of Cambridge, UK, reports sophisticated quantum dynamical computations on the weakly bound, highly fluxional methane–water dimer and successfully interprets high-resolution far-infrared spectroscopic measurements which were left unexplained for more than two decades. At the same time, this collaborative research effort validates the intermolecular model potentials of this prototype of the water hydrocarbon interactions.
Mr. János Sarka wins prestigeous research awardAug 31, 2016
The research proposal of Mr. János Sarka, a member of KKRK, entitled "Investigation of rotational-vibrational energy levels of complex chemical systems based on variational nuclear motion computations" received support from the prestigeous ÚNKP program (New National Program of Excellence). The award will allow János to carry out research up until the end of June 2017 as a predoctoral fellow. Congratulations!
Lecture of Prof. Thierry StoecklinFeb 26, 2016
Prof. Thierry Stoecklin (Université de Bordeaux I) gave a successful lecture with the title "Vibrational sympathetic cooling of BaCl+ by Ca atoms: A theoretical study".
Titular member of IUPACFeb 09, 2016
For the term 2016-2017, the Physical and Biophysical Chemistry Division (I) of IUPAC, the International Union of Pure and Applied Chemistry, appointed Attila G. Császár, the head of the research group, as a Titular Member (TM). After being an Associate Member between 2012-2015, Attila continues serving IUPAC's Division I in his new, more responsible role.
János Sarka won an ACS Poster AwardMay 05, 2015
János Sarka, a second-year PhD student of ELTE and a member of the MTA-ELTE Complex Chemical Systems Research Group, has won the award of the American Chemical Society and the Journal of Physical Chemistry for his poster presentation "Higher-lying vibrational states of the H(5-n)Dn+ (n = 0-5) molecular ions" at the conference "Anharmonicity in medium-sized molecules and clusters", AMOC2015, held in Madrid, Spain between April 26-30, 2015. Co-authors of the poster were Dr. Csaba Fábri (ETH Zürich) and Prof. Attila G. Császár, the head of the research group. Congratulations to János for his outstanding achievement.
Molecules in MotionNovember 17, 2014
The COST action MOLIM (Molecules in Motion), proposed by Attila G. Csaszar, was approved for funding for the next four years. This is only the second approved COST action which was proposed by a Hungarian chemist and the first where the emphasis is tilted toward theoretical chemistry.
MOLIM, a multifaceted, multilinked, highly interdisciplinary COST Action will provide leadership for the development of computational tools for molecular sciences including determination of properties of complex non- and quasi-periodic systems, for the coupling of electronic and nuclear motions, and for the application of the new tools to experimental problems of an outstanding nature. MOLIM will also become the ground for the emergence of the next generation of chemists who will be users of the next generation of chemistry tools. The Action will start in March 2015 and will involve about 100 researchers from about 25 countries from the EU and the neighboring countries.
The First "Highly Cited Paper" of the Research GroupSeptember 17, 2014
Essential Science Indicators of Thomson Reuters listed the "Highly Cited Papers" of 2014. This prestigeous list contains the paper C. Fábri, E. Mátyus, and A. G. Császár, Numerically Constructed Internal-Coordinate Hamiltonian with Eckart Embedding and Its Application for the Inversion Tunnelling of Ammonia, Spectrochim. Acta A 2014, 119, 84-89 (http://dx.doi.org/10.1016/j.saa.2013.03.090) , the first "highly cited paper" of the Research Group.
Tamás Szidarovszky won the JSPS Postdoctoral FellowshipAugust 25, 2014
Tamás Szidarovszky, a fellow researcher of the ELTE-MTA Research Group on Complex Chemical Systems has received the prestigious JSPS (Japanese Society for the Promotion of Science) Postdoctoral Fellowship for his application titled "Dynamics of H2 in a molecular complex in intense laser fields". The research project is hosted by Professor Kaoru Yamanouchi from The University of Tokyo.
Highly Cited PapersAugust 04, 2014
Recently Thomson Reuters started a new service identifying papers with an unusually high number of citations in the scientific literature (the top 1% of the papers published). In Essential Science Indicators they list "Highly Cited Papers", which are top cited papers over the past 10 years in each of 22 scientific fields. From Hungary, 673 papers appear on this list (containing 60806 entries), of which 33 papers are in chemistry. Five of these Highly Cited Papers are co-authored by Attila G. Csaszar, one from 2004 (J. Chem. Phys. 2004, 121, 11599), 2005 (J. Phys. Chem. Ref. Data 2005, 34, 573), 2006 (J. Chem. Phys. 2006, 125, 064108), 2012 (Phys. Rev. Lett. 2012, 108, 023002), and 2013 (J. Quant. Spectr. Rad. Transfer 2013, 117, 29). Tamas Szidarovszky is a co-author of the 2012, while Csaba Fabri and Tibor Furtenbacher are co-authors of the 2013 publication (http://dx.doi.org/10.1016/j.jqsrt.2012.10.002, http://dx.doi.org/10.1103/PhysRevLett.108.023002).
Simple molecules as complex systemsApril 11, 2014
The article published in the open access journal of Nature Publishing Group (NPG) Scientific Reports provides several new ideas about the utilization of network theory in high-resolution molecular spectroscopy. The freely available article is based on the recent TDK work of Mr. Péter Árendás and contains beautiful visual representations of the first-principles spectroscopic networks of H216O in absorption and a minimum-weight spanning tree of the rotational transitions of the first three bands of para-H216O.
Highly cited publicationsMarch 25, 2014
On the list of "most cited articles published since 2009" in the Journal of Quantitative Spectroscopy and Radiative Transfer two articles co-authored by Tibor Furtenbacher and Attila G. Császár appear at the 7th and 13th places. Both articles have been published on water spectroscopy by an IUPAC Task Group established in 2004. The two articles appeared in the journal in 2009 and 2010:
Publication successMarch 20, 2014
The IUPAC Technical Report "A database of water transitions from experiment and theory", co-authored by Attila Csaszar, is the second "most downloaded article" of 2014 in the IUPAC-owned journal Pure and Applied Chemistry. The article overviews the activities of an IUPAC Task Group established in 2004 and contains several recommendations about the spectroscopy of water vapor.
Tamás Szidarovszky won the Erdős Pál Young Researcher FellowshipMarch 17, 2014
Tamás Szidarovszky, a fellow researcher of the ELTE-MTA Research Group on Complex Chemical Systems has received the Erdős Pál
Young Researcher Fellowship for his application titled "Molecules beyond dissociation: non-hermitian quantum chemistry".
Congratulations!
Attila Csaszar delivers the 2014 Robert S. Mulliken LectureMarch 7, 2014
The Center for Computational Quantum Chemistry (CCQC) of the University of Georgia has a couple of prestigious Named Lectures Series, including the Robert S. Mulliken Lectures. Attila Császár was invited to Athens, GA to present the 2014 Robert S. Mulliken Lecture on March 7, 2014. A plaque presented to Attila at the beginning of his lecture explained the invitation by his many pioneering contributions to theoretical chemistry. The title of the presentation was The fourth age of quantum chemistry Molecules in motion. The Mulliken Lecture overviewed the many recent developments achieved in the MTA-ELTE Research Group on Complex Chemical Systems and the Laboratory of Molecular Structure and Dynamics within the fields of nuclear motion theory and quantum chemistry. The impressive list of previous Robert S. Mulliken lecturers includes Nobel laureates Dudley R. Herschbach (2001), Yuan T. Lee (2002), and Rudolph A. Marcus (2006).
The first publication of the GroupNov 28, 2013
The first publication of the Research Group appeared in the prestigious journal of the Royal Society, Chemical Science (2013, 4, 4362), http://dx.doi.org/10.1039/C3SC52157E. The article entitled "Dynamics of the F- + CH3CL -> Cl- + CH3F SN2 reacion on a chemically accurate potential energy surface" is featured on the back cover of the Journal.
New research group establishedJune 09, 2013
Prof. Attila Császár received a prestigious 5-year grant from the Hungarian Academy of Sciences (MTA) to establish a new research group, called MTA-ELTE Research Group on Complex Chemical Systems, at Eötvös University (ELTE).
Publications in 2013
- I. Szabó, A. G. Császár, and G. Czakó, Dynamics of the F- + CH3Cl → Cl- + CH3F SN2 Reaction on a Chemically Accurate Potential Energy Surface, Chem. Sci. 2013, 4, 4362-4370. (http://dx.doi.org/10.1039/C3SC52157E)
- H. D. Rudolph, J. Demaison, and A. G. Császár, Accurate Determination of the Deformation of the Benzene Ring upon Substitution: Equilibrium Structures of Benzonitrile and Phenylacetylene, J. Phys. Chem. A 2013, 117, 12969-12982. (http://dx.doi.org/10.1021/jp408208s)
- T. Furtenbacher, T. Szidarovszky, E. Mátyus, C. Fábri, and A. G. Császár, Analysis of the Rotational-Vibrational States of the Molecular Ion H3+, J. Chem. Theory Comput. 2013, 9, 5471-5478. (http://dx.doi.org/10.1021/ct4004355)
- J. Demaison, A. G. Császár, P. Groner, H. D. Rudolph, and N. C. Craig, Semiexperimental Equilibrium Structures of cis,cis- and trans,trans-1,4-Difluorobutadiene by the Mixed Estimation Method and Definitive Relative Energies of the Isomers, J. Phys. Chem. A 2013, 117(49), 13166-13175. (http://dx.doi.org/10.1021/jp4098183)
Lectures at scientific meetings in 2013
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Meeting of the Hungarian Section of the Combustion Institute, November 26, 2013, Budapest, Hungary
Carsten Olm
Etil-jodid pirolízismodelljének vizsgálata, -
23rd International Symposium on Gas Kinetics, November 26, 2013, Szeged, Hungary
Carsten Olm, Jenny D. Nauclér, Alexander A. Konnov, Sandra Hartl, Christian Hasse, Florian Rau, Tamás Turányi
Laminar burning velocities of C2H5OH+O2 in different bath gases and an investigation of the general performance of several ethanol -
MTA Reakciókinetikai és Fotokémiai Munkabizottság ülése, September 26-27, 2013, Mátraháza, Hungary
Varga T., Zsély I. Gy., Turányi T., T. Bentz, and M. Olzmann
Etil-jodid pirolízismodelljének vizsgálata, -
COST Action CM0901, IVth Annual Meeting, September 16-18, 2013, Perugia, Italy
T. Varga, I. Gy. Zsély, T. Turányi, T. Bentz, and M. Olzmann
Kinetic analysis of ethyl iodide pyrolysis based on shock tube measurements -
COST Action CM0901, IVth Annual Meeting, September 16-18, 2013, Perugia, Italy
C. Olm, T. Varga, I. Gy. Zsély, É. Valkó, T. Nagy, and T. Turányi
Optimization and uncertainty quantification of a wet CO combustion mechanism -
COST Action CM0901, IVth Annual Meeting, September 16-18, 2013, Perugia, Italy
T. Varga, T. Nagy, R. Pálvölgyi, I. Gy. Zsély,C. Olm, G. Vincze, and É. Valkó, H. J. Curran, T. Turányi
Development of a hydrogen combustion mechanism using an optimization approach -
The 23rd
Colloquium on High Resolution Molecular Spectroscopy,
Aug. 25-30, 2013, Budapest, Hungary
Tibor Furtenbacher and Attila G. Császár
An improved implementation of MARVEL -
The VIIIth
Congress of the International Society of Theoretical Chemical Physics,
Aug. 25-31, 2013, Budapest, Hungary
Tibor Furtenbacher and Attila G. Császár
Networks in thermochemistry and spectroscopy -
The 23rd
Colloquium on High Resolution Molecular Spectroscopy,
Aug. 25-30, 2013, Budapest, Hungary
Tamás Szidarovszky and Attila G. Császár
Low-lying quasibound states of H216O
Publications in 2014
- T. Furtenbacher, P. Árendás, G. Mellau, and A. G. Császár, Simple Molecules as Complex Systems, Sci. Rep. 2014, 4, 4654. (http://dx.doi.org/10.1038/srep04654)
- J. Tennyson, P. F. Bernath, L. R. Brown, A. Campargue, A. G. Császár, L. Daumont, R. R. Gamache, J. T. Hodges, O. V. Naumenko, O. L. Polyansky, L. S. Rothman, A. C. Vandaele, N. F. Zobov, N. Dénes, A. Z. Fazliev, T. Furtenbacher, I. E. Gordon, S.-M. Hu, T. Szidarovszky, and I. A. Vasilenko, IUPAC Critical Evaluation of the Rotational-Vibrational Spectra of Water Vapor. Part IV. Energy Levels and Transition Wavenumbers for D216O, D217O, and D218O, J. Quant. Spectr. Rad. Transfer 2014, 142, 93-108. (http://dx.doi.org/10.1016/j.jqsrt.2014.03.019)
- J. Tennyson, P. F. Bernath, L. R. Brown, A. Campargue, A. G. Császár, L. Daumont, R. R. Gamache, J. T. Hodges, O. V. Naumenko, O. L. Polyansky, L. S. Rothman, A. C. Vandaele, and N. F. Zobov, A Database of Water Transitions from Experiment and Theory (IUPAC Technical Report), Pure Appl. Chem. 2014, 86(1), 71-83. (http://dx.doi.org/10.1515/pac-2014-5012)
- C. Fábri, J. Sarka, and A. G. Császár, Communication: Rigidity of the molecular ion H5+, J. Chem. Phys. 2014, 140, 051101. (http://dx.doi.org/10.1063/1.4864360)
- T. Szidarovszky and A. G. Császár, Grid-based Empirical Improvement of Molecular Potential Energy Surfaces, J. Phys. Chem. A 2014, 118, 6256-6265. (http://dx.doi.org/10.1021/jp504348f)
- C. Fábri, T. Furtenbacher, and A. G. Császár, A hybrid variational-perturbational nuclear motion algorithm, Mol. Phys. 2014, 118(18), 2462-2467.
- E. Mátyus, T. Szidarovszky, and A. G. Császár, Modelling Non-Adiabatic Effects in H3+: Solution of the Rovibrational Schrödinger Equation with Motion-Dependent Masses and Mass Surfaces, J. Chem. Phys. 2014, 114, 154111. (http://dx.doi.org/doi:10.1063/1.4897566)
- J. Tennyson, P. F. Bernath, A. Campargue, A. G. Császár, L. Daumont, R. R. Gamache, J. T. Hodges, D. Lisak, O. V. Naumenko, L. S. Rothman, H. Tran, N. F. Zobov, J. Buldyreva, C. D. Boone, M. D. De Vizia, L. Gianfrani, J.-M. Hartmann, R. McPheat, D. Weidmann, J. Murray, N. H. Ngo, and O. L. Polyansky, Recommended Isolated-Line Profile for Representing High-Resolution Spectroscopic Transitions (IUPAC Technical Report), Pure Appl. Chem. 2014, 86, 1931-1943. (http://dx.doi.org/10.1515/pac-2014-0208)
- G. Czakó, A. G. Császár, and H. F. Schaefer, Surprising Quenching of the Spin-Orbit Interaction Significantly Diminishes H2O...X [X = F, Cl, Br, I] Dissociation Energies, J. Phys. Chem. A (David R. Yarkony Festschrift) 2014, 118, 11956-11961. (http://dx.doi.org/10.1021/jp506287z)
- T. Varga, I. Gy. Zsély, T. Turányi, T. Bentz, M. Olzmann, Kinetic analysis of ethyl iodide pyrolysis based on shock tube measurements,Int.J. Chem. Kinet., 46, 295-304 (2014). (DOI: 10.1002/kin.20829)
- C. Olm, I. Gy. Zsély, R. Pálvölgyi, T. Varga, T. Nagy, H. J. Curran, T. Turányi, Comparison of the performance of several recent hydrogen combustion mechanisms, Combust. Flame, 161, 2219-2234(2014).(http://dx.doi.org/10.1016/j.combustflame.2014.03.006)
Lectures at scientific meetings in 2014
- MTA Reakciókinetikai és Fotokémiai Munkabizottsága, November 6-7, 2014, Mátrafüred, Hungary
Bruck József, Varga Tamás, Nagy Tibor, Zsély István Gyula, Turányi Tamás
Mérési adatsorok hibái hatásának vizsgálata differenciális entrópia segítségével égéskinetikai modelleknél - MTA Reakciókinetikai és Fotokémiai Munkabizottsága, November 6-7, 2014, Mátrafüred, Hungary
Carsten Olm, István Gy. Zsély, Varga Tamás, Tamás Turányi
Comparative investigation of recently published syngas combustion mechanism - MTA Reakciókinetikai és Fotokémiai Munkabizottsága, November 6-7, 2014, Mátrafüred, Hungary
Varga Tamás, Carsten Olm, Zsély István Gyula, Nagy Tibor, Valkó Éva, Pálvölgyi Róbert, Turányi Tamás
Szintézisgáz égési mechanizmusának fejlesztése egy hierarchikus optimalizálási módszerrel - MTA Reakciókinetikai és Fotokémiai Munkabizottsága, November 6-7, 2014, Mátrafüred, Hungary
Samu Viktor, Varga Tamás, Turányi Tamás
Etán pirolizisét és égését leiró mechanizmus fejlesztése lökéshullámcső-kísérletek eredménye alapján -
COST CoDECS Annual Meeting, Oct. 23-27, 2014, Bratislava, Slovakia
Attila G. Császár
Computational Spectroscopy of Hn+ Systems (n = 2, 3, 5) - Meeting of the Hungarian Section of the Combustion Institute, October 28, 2014, Budapest, Hungary
Carsten Olm, István Gy. Zsély, Tamás Varga, Tamás Turányi
Comparative investigation of recently published syngas combustion mechanisms - Meeting of the Hungarian Section of the Combustion Institute October, 28, 2014, Budapest, Hungary
Tamás Varga, Carsten Olm, Zsély István Gyula, Nagy Tibor, Valkó Éva, Pálvölgyi Róbert, Turányi Tamás
Szintézisgáz égési mechanizmusának fejlesztése egy hierarchikus optimalizálási módszerrel -
10th International Congress of the World Association of Theoretical and Computational Chemists (WATOC 2014), October 5-10, 2014, Santiago de Chile
Attila G. Császár
On nuclear motions in Hn+ systems (n = 2, 3, 5) - 8th International Seminar on Flame Structure, September 21-24, 2014, Berlin, Germany
Carsten Olm, I. Gy. Zsély, Tamás Varga, H. J. Curran, T. Turányi
A comprehensive comparison of the performance of several recent syngas combustion mechanisms - 8th International Seminar on Flame Structure, September 21-24, 2014, Berlin, Germany
Tamás Varga, Carsten Olm, István Gy. Zsély, Tibor Nagy, Éva Valkó, Róbert Pálvölgyi, Henry J. Curran, Tamás Turányi
Development of a syngas combustion mechanism based on a hierarchical optimization approach - 23rd International Conference on High Resolution Molecular Spectroscopy (Praha conference series), September 2-6, 2014, Bologna, Italy,
János Sarka, Csaba Fábri, Attila G. Császár
The rovibrational spectroscopy of H5+ - 35th International Symposium on Combustion, August 3-8, 2014, San Francisco, USA
Tamás Varga, Tibor Nagy, Carsten Olm, István Gy. Zsély, Róbert Pálvölgyi, Éva Valkó, Gergely Vincze, Mátyás Cserháti, Henry J. Curran, Tamás Turányi
Optimization of a hydrogen combustion mechanism using both direct and indirect measurements - 35th International Symposium on Combustion, August 3-8, 2014, San Francisco, USA
József Bruck, Tamás Varga, István Gy. Zsély, Tamás Turányi
Using differential entropy as a data discrimination tool at the development of detailed reaction mechanisms - 35th International Symposium on Combustion, August 3-8, 2014, San Francisco, USA
Tibor Nagy, Éva Valkó, Inez. Sedyó, István Gy. Zsély, Michael. J. Pilling, Tamás Turányi
Uncertainty of the rate parameters of several important elementary reactions of the H2 and wet CO combustion systems - 35th International Symposium on Combustion, August 3-8, 2014, San Francisco, USA
Carsten Olm, Róbert Pálvölgyi, Tamás Varga, Éva Valkó, Henry J. Curran, Tamás Turányi
Investigation of the performance of several methanol combustion mechanisms - 35th International Symposium on Combustion, August 3-8, 2014, San Francisco, USA
Tamás Varga, Carsten Olm, István Gy. Zsély, Róbert Pálvölgyi, Éva Valkó, Henry J. Curran, Tamás Turányi
Development of a syngas combustion mechanism based on a hierarchical optimization approach - 35th International Symposium on Combustion, August 3-8, 2014, San Francisco, USA
Viktor Samu, Tamás Varga, Kenneth Brezinsky, Aleksander Fridly, Tamás Turányi
Investigation of ethane pyrolysis and oxidation at high pressures using global optimization based on shock tube data - 35th International Symposium on Combustion, August 3-8, 2014, San Francisco, USA
Carsten Olm, Jenny D. Nauclér, Alexander A. Konnov, Sandra Hartl, Christian Hasse, Florian Rau, Tamás Turányi
Laminar burning velocities of C2H5OH+O2 in different bath gases and an investigation of the general performance of several ethanol combustion mechanisms - 23rd International Symposium on Gas Kinetics, July 20-24, 2014, Szeged, Hungary
Tamás Varga, Tibor Nagy, Carsten Olm, Róbert Pálvölgyi, Éva Valkó, István Gy. Zsély, Tamás Turányi
Obtaining real rate parameters from indirect experimental data - 23rd International Symposium on Gas Kinetics, July 20-24, 2014, Szeged, Hungary
József Bruck, Tamás Varga, István Gy. Zsély, Tamás Turányi
Using differential entropy as a data discrimination tool at the development of detailed reaction mechanisms - 23rd International Symposium on Gas Kinetics, July 20-24, 2014, Szeged, Hungary
Tibor Nagy, Éva Valkó, Inez. Sedyó, István Gy. Zsély, Michael. J. Pilling, Tamás Turányi
Uncertainty of the rate parameters of several important elementary reactions of the H2 and wet CO combustion systems - 23rd International Symposium on Gas Kinetics, July 20-24, 2014, Szeged, Hungary
Carsten Olm, Róbert Pálvölgyi, Tamás Varga, Éva Valkó, Henry J. Curran, Tamás Turányi
Investigation of the performance of several methanol combustion mechanisms - 23rd International Symposium on Gas Kinetics, July 20-24, 2014, Szeged, Hungary
Tamás Varga, Carsten Olm, István Gy. Zsély, Róbert Pálvölgyi, Éva Valkó, Henry J. Curran, Tamás Turányi
Development of a syngas combustion mechanism based on a hierarchical optimization approach - 23rd International Symposium on Gas Kinetics, July 20-24, 2014, Szeged, Hungary
Viktor Samu, Tamás Varga, Kenneth Brezinsky, Aleksander Fridly, Tamás Turányi
Investigation of ethane pyrolysis and oxidation at high pressures using global optimization based on shock tube data -
Spectroscopy and Dynamics of Coupled Anharmonic Vibrations of Floppy Molecular Systems, July 14 - 18, 2014, Telluride, CO, USA
Attila G. Császár
Rovibrational energy levels of H3+ and H5+ -
IAEA/ITAMP Workshop on Uncertainty Assessment for Atomic and Molecular Data, Harvard-Smithsonian Center for Astrophysics, July 7-9, 2014, Cambridge, MA, USA
Attila G. Császár
Uncertainties of molecular structural parameters -
13th International HITRAN Conference (united with the 12th ASA conference), 23-25 June 2014, Cambridge, Massachusetts, USA
Jonathan Tennyson, Peter F. Bernath, Alain Campargue, Attila G. Császár et al.
Recommended isolated-line profile for representing high-resolution spectroscopic transitions -
13th International HITRAN Conference (united with the 12th ASA conference), 23-25 June 2014, Cambridge, Massachusetts, USA
Attila G. Császár, Tibor Furtenbacher et al.
The IUPAC Database of Rotational-Vibrational Energy Levels and Transitions of Water Isotopologues from Experiment and Theory -
13th International HITRAN Conference (united with the 12th ASA conference), 23-25 June 2014, Cambridge, Massachusetts, USA
Attila G. Császár, Tibor Furtenbacher, Péter Árendás, Geoirg Mellau
Simple Molecules as Complex Systems - 69th Internal Symposium on Molecular Spectroscopy, 16-20 June 2014, Champaign-Urbana, Illinois, USA
Csaba Fábri, Attila G. Császár, János Sarka
Rigidity of the molecular ion H5+ - Mini-symposium of Working Group 5 of the COST CoDECS action “Molecules in Motion”, June 10 – 12, 2014, Dragør, Denmark
Attila G. Császár
On nuclear motions in Hn+ (n = 2, 3, and 5) systems - Mini-symposium of Working Group 5 of the COST CoDECS action “Molecules in Motion”, June 10 – 12, 2014, Dragør, Denmark
Tamás Szidarovszky
Non-Hermitian quantum chemistry - Mini-symposium of Working Group 5 of the COST CoDECS action “Molecules in Motion”, June 10 – 12, 2014, Dragør, Denmark
Tibor Furtenbacher
Simple molecules as complex systems -
International Symposium on Frontiers of Theoretical and Computational Chemistry, May 5-6, 2014, Shenzhen, China,
Attila G. Császár
The fourth age of quantum chemistry - molecules in motion -
25th Symposium on Molecular Structure and Dynamics at Dallas, March 1-4, 2014, Dallas, TX, USA
Attila G. Császár
Spectroscopic networks: small molecules as complex systems
Publications in 2015
- A. G. Császár and T. Furtenbacher, Zero-Cost Estimation of Zero-Point Energies, J. Phys. Chem. A 2015, 119, 10229-10240. (http://dx.doi.org/10.1021/acs.jpca.5b07156)
- P. R. Schreiner, J. P. Wagner, H. P. Reisenauer, D. Gerbig, D. Ley, J. Sarka, A. G. Császár, A. Vaughn, and W. D. Allen, Domino Tunneling, J. Am. Chem. Soc. 2015, 137, 7828-7834. (http://dx.doi.org/10.1021/jacs.5b03322)
- J. Sarka, C. Fábri, T. Szidarovszky, A. G. Császár, Z. Lin, and A. B. McCoy, Modeling Rotations, Vibrations, and Rovibrational Couplings in Astructural Molecules - A Case Study Based on the H5+ Molecular Ion, Mol. Phys. (Nicholas C. Handy Special Issue) 2015, 113, 1873-1883. (http://dx.doi.org/10.1080/00268976.2015.1020074)
- A. R. Al Derzi, T. Furtenbacher, J. Tennyson, S. N. Yurchenko, and A. G. Császár, MARVEL Analysis of the Measured High-Resolution Spectra of 14NH3, J. Quant. Spectrosc. Rad. Transfer 2015, 116, 117-130.(http://dx.doi.org/10.1016/j.jqsrt.2015.03.034)
- A. G. Császár, J. Demaison, and H. D. Rudolph, Equilibrium Structures of Three-, Four-, Five-, Six-, and Seven-Membered Unsaturated N-containing Heterocycles, J. Phys. Chem. A (Special Issue on the 25th Austin Symposium on Molecular Structure and Dynamics) 2015, 119, 1731-1746.(http://dx.doi.org/10.1021/jp5084168)
- T. Szidarovszky and A. G. Császár, Toward Accurate Thermochemistry of the 24MgH, 25MgH, and 26MgH Molecules at Elevated Temperatures: Corrections Due to Unbound States, J. Chem. Phys. 2015, 142, 014103. (http://dx.doi.org/10.1063/1.4904858)
- T. Varga, T. Nagy, C. Olm, I.Gy. Zsély, R. Pálvölgyi, É. Valkó, G. Vincze, M. Cserháti, H.J. Curran, T. Turányi, Optimization of a hydrogen combustion mechanism using both direct and indirect measurements, Proc. Combust. Inst., 35, 589-596(2015). (http://dx.doi.org/10.1016/j.proci.2014.06.071)
- C. Olm, I. Gy. Zsély, T. Varga, H. J. Curran, T.Turányi, Comparison of the performance of several recent syngas combustion mechanisms, Combustion and Flame 162 (2015) 1793–1812. (http://dx.doi.org/10.1016/j.combustflame.2014.12.001)
- T. Nagy, É. Valkó, I. Sedyó, I. Gy. Zsély, M. J. Pilling, T. Turányi, Uncertainty of the rate parameters of several important elementary reactions of the H2 and syngas combustion systems, Combustion and Flame 162 (2015) 2059–2076. (http://dx.doi.org/10.1016/j.combustflame.2015.01.005)
Lectures at scientific meetings in 2015
- Anharmonicity in medium-sized molecules and clusters, April 26-30, 2015, Madrid, Spain
János Sarka, Csaba Fábri, Attila G. Császár
Higher-lying vibrational states of the H5-nDn+ (n = 0-5) molecular ions - Optimization of an ethanol combustion mechanism against laminar burning velocity, ignition delay time and species concentration data, LBV2015: On the importance of the accurate measurement of Laminar Burning Velocity, March 23-24, 2015, Rouen, France
Carsten Olm, Tamás Varga, Éva Valkó, Sandra Hartl, Christian Hasse, Tamás Turányi - Uncertainty of the rate parameters of several important elementary reactions of the H2 and syngas combustion systems,
MTA Reakciókinetikai és Fotokémiai Munkabizottsága,
Debrecen, 2015. március 26.-27.
Nagy Tibor, Valkó Éva, Sedyó Inez, Zsély István Gyula, Michael J. Pilling, Turányi Tamás - ReSpecTh: a joint reaction kinetics, spectroscopy, and thermodynamics information system,
European Combustion Meeting – 2015,
March 30–April 2, 2015, Budapest, Hungary
Tamás Varga, Tamás Turányi, Eszter Czinki, Tibor Furtenbacher, Attila G. Császár - Development of an ethanol combustion mechanism based on a hierarchical optimization approach,
European Combustion Meeting – 2015, March 30–April 2, 2015, Budapest, Hungary
Carsten Olm, Tamás Varga, Éva Valkó, Sandra Hartl, Christian Hasse, Tamás Turányi - Investigation of the effect of correlated uncertain rate parameters on a model of hydrogen combustion using a generalized HDMR method, European Combustion Meeting – 2015, March 30–April 2, 2015, Budapest, Hungary
Éva Valkó, Alison S. Tomlin, Tamás Varga, Tamás Turányi - Investigations of available experimental and modeling data on the oxidative coupling and partial oxidation of methane, European Combustion Meeting – 2015, March 30–April 2, 2015, Budapest, Hungary
Róbert Pálvölgyi, Tamás Varga, Tamás Turányi - Uncertainty of the rate parameters of several important elementary reactions of the H2 and syngas combustion systems, 3rd Topical Workshop , March 30, 2015, Budapest, Hungary
T. Nagy, É. Valkó, I. Sedyó, I.Gy. Zsély, M.J. Pilling, T. Turányi - Uncertainty quantification of the rate parameters of the syngas combustion system, 15th International Conference on Numerical Combustion, Avignon, France, April 19-22, 2015
T. Varga, C. Olm, I.G. Zsély, T. Nagy, É. Valkó, R. Palvolgyi, H.J. Curran, T. Turányi - Investigation of the effect of correlated uncertain rate parameters on a model of hydrogen combustion using a generalized HDMR method, 15th International Conference on Numerical Combustion, Avignon, France, April 19-22, 2015
É. Valkó, A. Tomlin, T. Varga, T. Turányi - Comparison of the performance of several recent hydrogen and syngas combustion mechanisms, 15th International Conference on Numerical Combustion, Avignon, France, April 19-22, 2015
C. Olm, I.G. Zsély, R. Pálvölgyi, T. Varga, T. Nagy, H.J. Curran, T. Turányi - Optimization of combustion mechanisms: from hydrogen to ethanol, Seminar at the Department of Chemistry, Universidade Federal Rural de Rio de Janeiro, Rio de Janeiro, Brazil, 3 September, 2015
Tamás Turányi, Tamás Varga, Carsten Olm, Tibor Nagy, István Gy. Zsély, Éva Valkó, Róbert Pálvölgyi
Publications in 2016
- T. Furtenbacher, T. Szidarovszky, J. Hruby, A. A. Kyuberis, N. F. Zobov, O. L. Polyansky, J. Tennyson, and A. G. Császár, Definitive Ideal-Gas Thermochemical Functions of the H216O Molecule, J. Phys. Chem. Ref. Data 2016, 45, 043104.(http://dx.doi.org/10.1063/1.4967723)
- P. Árendás, F. Bencs, Z. Blázsik, and Cs. Szabó, Compositions of Complements of Graphs, Integers 2016, 16, A29 (PDF)
- A. G. Császár and T. Furtenbacher, Promoting and Inhibiting Tunneling via Nuclear Motions, Phys. Chem. Chem. Phys. 2016, 18, 1092-1104.(http://dx.doi.org/10.1039/c5cp04270d)
- P. Árendás, T. Furtenbacher, and A. G. Császár, On Spectra of Spectra, J. Math. Chem. 2016, 54, 806-822.(http://dx.doi.org/10.1007/s10910-016-0591-1)
- A. G. Császár, G. Chambaud, R. Linguerri, and M. Hochlaf, Les mouvements des molécules: des outils en développement pour explorer la matiere, Act. Chim. J. 2016, 404, 22-27.
- J. Sarka and A. G. Császár, Interpretation of the Vibrational Energy Level Structure of the Astructural Molecular Ion H5+ and All of Its Deuterated Isotopomers, J. Chem. Phys. 2016, 144, 154309.(http://dx.doi.org/10.1063/1.4946808)
- Y. Ajali, T. Trabelsi, O. Denis-Alpiraz, T. Stoecklin, A. G. Császár, M. Mogren Al-Mogren, J. S. Francisco, and M. Hochlaf, Vibrational Memory in Quantum Localized States, Phys. Rev. A 2016, 93, 052514. ( http://dx.doi.org/10.1103/PhysRevA.93.052514)
- T. Furtenbacher, I. Szabó, A. G. Császár, P. F. Bernath, S. N. Yurchenko, and J. Tennyson, Experimental Energy Levels and the Related High-Temperature Partition Function of the 12C2 Molecule, Astrophys. J. Suppl. 2016, 224, 44. ( http://dx.doi.org/10.3847/0067-0049/224/2/44)
- J. Sarka, D. Lauvergnat, V. Brites, A. G. Császár, and C. Léonard, Rovibrational Energy Levels of the F-(H2O) and F-(D2O) Complexes, Phys. Chem. Chem. Phys. 2016, 18, 17678-17690. (http://dx.doi.org/10.1039/C6CP02874H)
- H. Chung, B. J. Braams, K. Bartschat, A. G. Császár, G. W. F. Drake, T. Kirchner, V. Kokoouline, and J. Tennyson, Uncertainty Estimates for Theoretical Atomic and Molecular Data, J. Phys. D 2016, 49, 363002. ( http://stacks.iop.org/0022-3727/49/i=36/a=363002)
- J. Sarka, A. G. Császár, S. C. Althorpe, D. J. Wales, and E. Mátyus, Rovibrational Transitions of the Methane-Water Dimer from Intermolecular Quantum Dynamical Computations, Phys. Chem. Chem. Phys. 2016, 18, 22816-22826. (http://dx.doi.org/10.1039/c6cp03062a)
- A. G. Császár, T. Furtenbacher, and P. Árendás, Small Molecules – Big Data, J. Phys. Chem. A 2016, 120, 8949–8969. (http://dx.doi.org/10.1021/acs.jpca.6b02293)
- T. Varga, C. Olm, T. Nagy, I. Gy. Zsély, É. Valkó, R. Pálvölgyi, H. J. Curran, T. Turányi Development of a joint hydrogen and syngas combustion mechanism based on an optimization approach Int.J.Chem.Kinet., 48, 407–422 (2016)
- C. Olm, T. Varga, É. Valkó, S, Hartl, C. Hasse, T. Turányi Development of an ethanol combustion mechanism based on a hierarchical optimization approach Int.J.Chem.Kinet., 48, 423–441 (2016)
- V. Samu, T. Varga, K. Brezinsky, T. Turányi Investigation of ethane pyrolysis and oxidation at high pressures using global optimization based on shock tube data Proc. Combust. Inst., in press (2017)
- É. Valkó, T. Varga, A.S. Tomlin, T. Turányi Investigation of the effect of correlated uncertain rate parameters on a model of hydrogen combustion using a generalized HDMR methodusing a generalized HDMR method Proc. Combust. Inst., in press (2017)
- É. Valkó, T. Varga, A.S. Tomlin, Á. Busai, T. Turányi, Általánosított HDMR-módszer alkalmazása korrelált bizonytalan paraméterek hatásának vizsgálatára, Alkalmazott Matematikai Lapok, 33, 139-157 (2016) (http://aml.math.bme.hu/wp-content/uploads/2017/03/33_Valko.pdf)
Lectures at scientific meetings in 2016
- BIRS (Banff International Research Station for Mathematical Innovation and Discovery)
workshop: Exploiting New Advances in Mathematics to Improve Calculations in Quantum
Molecular Dynamics, January 24 - 29, 2016, Banff, Canada
Attila G. Császár
Mathematical tools applied to high-resolution molecular spectroscopy - 26 th Austin Symposium on Molecular Structure and Dynamics, March 5-7, 2016, Dallas, TX,
USA
Attila G. Császár, János Sarka
Structure and dynamics of astructural molecules - 28 th Math/Chem/Comp konferencia, June 20 – 25, 2016, Dubrovnik, Croatia
Attila G. Császár
Spectroscopic networks: small molecules as complex systems - ISTCP IX 2016 Conference, July 17-22, 2016, Grand Forks, ND, USA
Attila G. Császár, Tibor Furtenbacher, Tamás Szidarovszky
High-accuracy high-temperature thermochemical functions - Technical Meeting on Uncertainty Assessment and Benchmark Experiments for Atomic and
Molecular Data for Fusion Applications, December 19–21, 2016, Vienna, Austria
Attila G. Császár
Uncertainty quantification of ideal-gas thermochemical functions -
Workshop on Data Collection and Mining toward the Virtual Chemistry of Smart Energy Carriers
5-6 April 2016, Naples, Italy
Tamás Turányi, István Gy. Zsély, Tamás Varga, Carsten Olm, Tibor Nagy, Róbert Pálvölgyi, Éva Valkó, Ágota Busai
ReSpecTh: a joint reaction kinetics, spectroscopy, and thermochemistry information system -
Adria - Danube Combustion Meeting (ADCM 2016)
Wiener Neustadt, Austria, 7-8 April, 2016
Tamás Turányi, István Gy. Zsély, Tamás Varga, Carsten Olm, Tibor Nagy, Róbert Pálvölgyi, Éva Valkó, Ágota Busai
Validation of detailed combustion mechanisms: Software tools and data collections -
Adria - Danube Combustion Meeting (ADCM 2016)
Wiener Neustadt, Austria, 7-8 April, 2016
Carsten Olm, Tamás Varga, Éva Valkó, Sandra Hartl, Christian Hasse, Tamás Turányi
Optimization of detailed combustion mechanisms for C1/C2 oxygenate fuels -
Adria - Danube Combustion Meeting (ADCM 2016)
Wiener Neustadt, Austria, 7-8 April, 2016
Tamás Varga, Róbert Pálvölgyi, Ágota Busai, Éva Valkó, Carsten Olm, István Gy. Zsély, Tamás Turányi
Mechanism optimization based on direct and indirect measurements - a case study of methane combustion -
ELTE Országos Innovációs Nap 2016
Budapest, 2016. május 11
Carsten Olm, Tamás Varga, Éva Valkó, Sandra Hartl, Christian Hasse, Tamás Turányi
Optimization of detailed combustion mechanisms for C1/C2 oxygenate fuels -
MTA Reakciókinetikai és Fotokémiai Munkabizottsága
Balatonvilágos, 2016. május 26-27
Varga Tamás, Pálvölgyi Róbert, Busai Ágota, Valkó Éva, Carsten Olm, Zsély István, Turányi Tamás
Optimization of a methane combustion model -
MTA Reakciókinetikai és Fotokémiai Munkabizottsága
Balatonvilágos, 2016. május 26-27
Valkó Éva, Varga Tamás, Alison Tomlin, Turányi Tamás
Investigation of the effect of correlated uncertain rate parameters on a model of hydrogen combustion using a generalized HDMR method -
36th International Symposium on Combustion
Seoul, Korea, 31 July-5 August, 2016
V. Samu, T. Varga, K. Brezinsky, T. Turányi
Investigation of ethane pyrolysis and oxidation at high pressures using global optimization based on shock tube data -
36th International Symposium on Combustion
Seoul, Korea, 31 July-5 August, 2016
É. Valkó, T. Varga, A.S. Tomlin, T. Turányi
Investigation of the effect of correlated uncertain rate parameters on a model of hydrogen combustion using a generalized HDMR method -
36th International Symposium on Combustion
Seoul, Korea, 31 July-5 August, 2016
C. Olm, T. Varga, É. Valkó, S. Hartl, C. Hasse, T. Turányi
Development of an ethanol combustion mechanism based on a hierarchical optimization approach -
36th International Symposium on Combustion
Seoul, Korea, 31 July-5 August, 2016
C. Olm, T. Varga, E. Valkó, S. Hartl, C. Hasse, T. Turányi
Optimization of detailed combustion mechanisms for C1/C2 alcohol and aldehyde fuels -
36th International Symposium on Combustion
Seoul, Korea, 31 July-5 August, 2016
T. Varga, R. Pálvölgyi, Á. Busai, É. Valkó, C. Olm, I.G. Zsély, H.J. Curran, T. Turányi
Hierarchical development of a methane combustion mechanism using an optimization method -
36th International Symposium on Combustion
Seoul, Korea, 31 July-5 August, 2016
T. Varga, T. Turányi, E. Czinki, T. Furtenbacher, A.G. Császár
ReSpecTh: A joint reaction kinetics, spectroscopy, and thermodynamics information system -
SMARTCATs 2nd General Meeting & Workshop on Smart Energy Carriers in Industry
Lisbon, Portugal, 14-16 November, 2016
N.A. Buczkó, T. Varga, I.Gy. Zsély, T. Turányi
On the kinetics of thermal NO formation -
SMARTCATs 2nd General Meeting & Workshop on Smart Energy Carriers in Industry
Lisbon, Portugal, 14-16 November, 2016
É. Valkó, T. Varga, A.S. Tomlin, Á. Busai, T. Turányi
Investigation of the effect of correlated uncertain rate parameters on a model of syngas combustion using a generalized HDMR method -
SMARTCATs 2nd General Meeting & Workshop on Smart Energy Carriers in Industry
Lisbon, Portugal, 14-16 November, 2016
A. Rigamonti, T. Varga, M. Pelucchi, A. Frassoldati, B. Pernici, T. Turányi, T. Faravelli
Extension of the ReSpecTh database for application in a fully automated system for the development and validation of kinetic mechanisms
Publications in 2017
- É. Valkó, T. Varga, A.S. Tomlin, T. Turányi Investigation of the effect of correlated uncertain rate parameters on a model of hydrogen combustion using a generalized HDMR methodusing a generalized HDMR method Proc. Combust. Inst., 2017, 36, 681-689 (https://doi.org/10.1016/j.proci.2016.07.061)
- V. Samu, T. Varga, K. Brezinsky, T. Turányi Investigation of ethane pyrolysis and oxidation at high pressures using global optimization based on shock tube data, Proc. Combust. Inst. 2017, 36, 691-698 (https://doi.org/10.1016/j.proci.2016.05.039)
- L. K. McKemmish, T. Masseron, S. Sheppard, E. Sandeman, Z. Schofield, T. Furtenbacher, A. G. Császár, J. Tennyson, and C. Sousa-Silva, MARVEL Analysis of the Measured High-Resolution Rovibronic Spectra of 48Ti16O, Astrophys. J. Suppl. 2017, 228, 15.(https://doi.org/10.3847/1538-4365/228/2/15)
- D. Papp, J. Sarka, T. Szidarovszky, A. G. Császár, E. Mátyus, M. Hochlaf, and T. Stoecklin, Complex Rovibrational Dynamics of the Ar·NO+ Complex, Phys. Chem. Chem. Phys. 2017, 19, 8152-8160. (http://dx.doi.org/10.1039/c6cp07731e)
- J. Demaison, N. C. Craig, R. Gurusinghe, M. J. Tubergen, H. D. Rudolph, L. Coudert, P. G. Szalay, and A. G. Császár, Fourier Transform Microwave Spectrum of Propene-d1 (CH2=CHCH2D), Quadrupole Coupling Constants of Deuterium and a Semiexperimental Equilibrium Structure of Propene, J. Phys. Chem. A 2017, 121, 3155-3166. (http://dx.doi.org/10.1021/acs.jpca.7b01470)
- I. Simkó, T. Furtenbacher, J. Hruby, N. F. Zobov, O. L. Polyansky, J. Tennyson, R. R. Gamache, T. Szidarovszky, N. Dénes, and A. G. Császár, Recommended Ideal-Gas Thermochemical Functions for Heavy Water and Its Substituent Isotopologues, J. Phys. Chem. Ref. Data 2017, 46, 023104. (http://dx.doi.org/10.1063/1.4983120)
- J. Sarka, A. G. Császár, and E. Mátyus, Rovibrational Quantum Dynamical Computations for Deuterated Isotopologues of the Methane-Water Dimer, Phys. Chem. Chem. Phys. 2017, 19, 15335-15345. (http://dx.doi.org/10.1039/C7CP02061A)
- D. Papp, P. Rovó, I. Jákli, A. G. Császár, and A. Perczel, Four Faces of the Interaction between Ions and Aromatic Rings, J. Comp. Chem. 2017, 38, 1762-1773. (http://dx.doi.org/10.1002/jcc.24816)
- D. Papp, T. Szidarovszky, and A. G. Császár, A General Variational Approach for Computing Rovibrational Resonances of Polyatomic Molecules. Application to the Weakly Bound H2He+ and H2.CO Systems, J. Chem. Phys. 2017, 147, 094106. (http://doi.org/10.1063/1.5000680)
- Viktor Samu, Tamás Varga, Kenneth Brezinsky, Tamás Turányi, Investigation of ethane pyrolysis and oxidation at high pressures using global optimization based on shock tube data, Proceedings of the Combustion Institute 2017, 36, 691-698. (https://doi.org/10.1016/j.proci.2016.05.039)
- É. Valkó, T. Varga, A.S. Tomlin, T. Turányi, Investigation of the effect of correlated uncertain rate parameters on a model of hydrogen combustion using a generalized HDMR method, Proceedings of the Combustion Institute 2017, 36, 681-689. (https://doi.org/10.1016/j.proci.2016.07.061)
- Carsten Olm, Tamás Varga, Éva Valkó, Henry J. Curran, Tamás Turányi, Uncertainty quantification of a newly optimized methanol and formaldehyde combustion mechanism Combust. Flame, 186, 45-64 (2017) (https://doi.org/10.1016/j.combustflame.2017.07.029)
- C. Fábri, M. Quack, and A. G. Császár, On the Use of Nonrigid-Molecular Symmetry in Nuclear-Motion Computations Employing a Discrete Variable Representation: A Case Study of the Bending Energy Levels of CH5+, J. Chem. Phys. 2017, 147, 134101. (http://dx.doi.org/10.1063/1.4990297)
- I. E. Gordon, L. S. Rothman, C. Hill, R. V. Kochanov, Y. Tan, P. F. Bernath, M. Birk, V. Boudon, A. Campargue, K. V. Chance, B. J. Drouin, J.-M. Flaud, R. R. Gamache, D. Jacquemart, V. I. Perevalov, A. Perrin, M.-A. H. Smith, J. Tennyson, H. Tran, V. G. Tyuterev, G. C. Toon, J. T. Hodges, K. P. Shine, A. Barbe, A. G. Császár, M. V. Devi, T. Furtenbacher, J. J. Harrison, A. Jolly, T. Johnson, T. Karman, I. Kleiner, A. Kyuberis, J. Loos, O. Lyulin, S. N. Mikhailenko, N. Moazzen-Ahmadi, H. S. P. Müller, O. Naumenko, A. Nikitin, O. L. Polyansky, M. Rey, M. Rotger, S. Sharpe, K. Sung, E. Starikova, S. A. Tashkun, J. Vander Auwera, G. Wagner, J. Wilzewski, P. Wcislo, S. Yu, and E. Zak, The HITRAN2016 Molecular Spectroscopic Database, J. Quant. Spectrosc. Rad. Trans. 2017, 203, 3-69. ( https://doi.org/10.1016/j.jqsrt.2017.06.038)
- R. Tóbiás, T. Furtenbacher, and A. G. Császár, Cycle Bases to the Rescue, J. Quant. Spectrosc. Rad. Transfer 2017, 203, 557-564. ( http://dx.doi.org/10.1016/j.jqsrt.2017.03.031)
- J. Tennyson, O. L. Polyansky, N. F. Zobov, A. Alijah, and A. G. Császár, High Accuracy Calculations of the Spectrum of H3+, J. Phys. B 2017, 50, 232001. ( https://doi.org/10.1088/1361-6455/aa8ca6)
Lectures at scientific meetings in 2017
-
8th Asia-Pacific Conference of Theoretical and Computational Chemistry (December 15-17, 2017, Mumbai, India)
Attila G. Császár
Molecules in Motion -
Winter School (November 17-20, 2017, Sousse, Tunisia)
Attila G. Császár
Molecular Vibrations Beyond the Harmonic Treatment -
25th International Conference on Current Trends in Computational Chemistry (November 9-11, 2017, Jackson, MS, USA)
Attila G. Császár
Molecules in Motion -
SFB956 Symposium (October 16, 2017, Köln, Germany)
Attila G. Császár
Cations in Motion -
MOLIM Workshop on Intermolecular Interactions (October 2-4, 2017, Santiago de Compostela, Spain)
Attila G. Császár
The Fairyland of Molecular Complexes -
MTA AMMB Munkabizottsági Ülés (September 21-22, 2017, Budapest, Hungary)
Attila G. Császár
A spektroszkópiai adatbázisoktól a spektroszkópiai hálózatokig -
MTA AMMB Munkabizottsági Ülés (September 21-22, 2017, Budapest, Hungary)
Csaba Fábri
A CH5+ molekula kvantumdinamikájának vizsgálata a GENIUSH programcsomag segítségével -
MTA AMMB Munkabizottsági Ülés (September 21-22, 2017, Budapest, Hungary)
Tamás Szidarovszky
Többatomos molekulák térbeli irányítása lézerfénnyel -
11th Triennial Congress of the World Association of Theoretical and Computational Chemists (August 27-Sept. 1, Munich, Germany)
Attila G. Császár
Astructural Molecules -
25th Colloquium on High-Resolution Molecular Spectroscopy (August 20-25, 2017, Helsinki)
Tibor Furtenbacher, Roland Tóbiás, Attila G. Császár, Bill Poirier, Jonathan Tennyson, Veli-Matti Horneman, Olga V. Naumenko, Irina A. Vasilenko, Alexander Z. Fazliev
Experimental Rotation-Vibration Transitions and Energy Levels of Sulfur Dioxide -
25th Colloquium on High-Resolution Molecular Spectroscopy (August 20-25, 2017, Helsinki)
K. Chubb, M. Joseph, J. Franklin, N. Choudhury, T. Furtenbacher, A. G. Császár, G. Faspard, P. Oguoko, A. Kelly, S. N. Yurchenko, J. Tennyson, C. Sousa-Silva
MARVEL Analysis of the Measured High-Resolution Rovibrational Spectra of C2H2 -
25th Colloquium on High-Resolution Molecular Spectroscopy (August 20-25, 2017, Helsinki)
M. Hochlaf, Y. Ajili, T. Trabelsi, O. Denis-Alpizar, T. Stoecklin, A. G. Császár, M. Mogren Al-Mogren, J. S. Francisco
Evidence of Vibrational Quantum Localization on Weakly Bound Clusters -
Telluride Workshop on Spectroscopy and Dynamics of Coupled Anharmonic Vibrations of Floppy Molecular Systems (July 17-21, 2017, Telluride, CO, USA)
Attila G. Császár
The Chemical Fairyland of Loosely Bound Molecules -
72nd International Symposium on Molecular Spectroscopy (June 19-23, 2017, Champaign-Urbana, IL, USA)
Norman C. Craig, Jean Demaison, Heinz-Dieter Rudolph, Ranil M. Surusinghe, Michael Tubergen, Laurent H. Coudert, Péter Szalay, Attila G. Császár
Microwave Spectra of the Two Conformers of Propene-3-d1 and a Semiexperimental Equilibrium Structure of Propene -
72nd International Symposium on Molecular Spectroscopy (June 19-23, 2017, Champaign-Urbana, IL, USA)
János Sarka, Attila G. Császár, Edit Mátyus
Rovibrational Quantum Dynamics of the Methane-Water Dimer -
International Workshop on Molecular Quantum Dynamics and Kinetics (April 18-20, 2017, Zürich, Switzerland)
T. Szidarovszky
Laser-induced alignment dynamics of polyatomic molecules -
MTA Reakciókinetikai és Fotokémiai Munkabizottság ülése ( 2017. május 29-30, Balatonalmádi)
H. Böttler, C. Olm, T. Varga, S. Hartl, M. Pollack, C. Hasse, T. Turányi
Determination of Rate Coefficients Based on NH2 Concentration Profiles Measured in Methane-Ammonia Flames -
MTA Reakciókinetikai és Fotokémiai Munkabizottság ülése ( 2017. május 29-30, Balatonalmádi)
Hannes Böttler, Carsten Olm, Tamás Varga, Sandra Hartl, Martin Pollack, Christian Hasse, Tamás Turányi
Reakciósebességi együtthatók meghatározása ammóniatartalmú metán-levegő lángokban mért NH2-koncentrációk alapján -
MTA Reakciókinetikai és Fotokémiai Munkabizottság ülés (2017. május 29-30, Balatonalmádi)
Samu Viktor, Varga Tamás, Turányi Tamás
Assessment of reaction mechanisms for a large set of butanol combustion data -
International Symposium on Ultrafast and Intense Laser Science (ISUILS2017)
T. Szidarovszky
Molecules in Intense laser Fields II. -
International Symposium on Ultrafast and Intense Laser Science (ISUILS2017)
T. Szidarovszky, A. G. Császár
LIMAO: a cross-platform software for simulating the laser-induced alignment and orientation dynamics of linear-, symmetric- and asymmetric tops
Publications in 2024
- C. Fábri, A. Csehi, G. J. Halász, L. S. Cederbaum, Á. Vibók, Classical and quantum light-induced non-adiabaticity in molecular systems, VS Quantum Sci. 6, 023501 (2024). (https://doi.org/10.1116/5.0191522)
- C. Fábri, G. J. Halász, L. S. Cederbaum, Á. Vibók, Impact of Cavity on Molecular Ionization Spectra, J. Phys. Chem. Lett. 2024, 15, 17, 4655–4661. (https://doi.org/10.1021/acs.jpclett.4c00247)
- C. Fábri, A. G. Császár, G. J. Halász, L. S. Cederbaum, Á. Vibók, Coupling polyatomic molecules to lossy nanocavities: Lindblad vs Schrödinger description, J. Chem. Phys. 160, 214308 (2024). (https://doi.org/10.1063/5.0205048)
- P. Árendás, T. Furtenbacher, and A. G. Császár, Verification Labels for Rovibronic Quantum State Energy Uncertainties, Sci. Rep. 2024, 14, 794. (https://doi.org/10.1038/s41598-023-46665-0)
- J. Salem, R. Tóbiás, A. G. Császár, M. Mogren Al-Mogren, N.-E. Jaidane, and M. Hochlaf, Temperature-Dependent Line-Broadening Effects in CO2 Caused by Ar, ChemPhysChem 2024, 25, e202300467. (https://doi.org/10.1002/cphc.202300467)
- P. Árendás, T. Furtenbacher, and A. G. Császár, Spectroscopic Heat Maps Reveal How to Design Experiments to Improve the Uncertainties of Transitions and Energy Levels Present in Line-by-Line Databases, J. Quant. Spectrosc. Rad. Transf. 2024, 315, 108878. (https://doi.org/10.1016/j.jqsrt.2023.108878)
- M. T. I. Ibrahim, D. Alatoom, T. Furtenbacher, A. G. Császár, S. N. Yurchenko, A. A. A. Azzam, and J. Tennyson, MARVEL Analysis of High-Resolution Rovibrational Spectra of 13C16O2, J. Comp. Chem. 2024, 45, 969. (https://doi.org/10.1002/jcc.27266)
- R. Tóbiás, M. L. Diouf, F. M. J. Cozijn, W. Ubachs, and A. G. Császár, All Paths Lead to Hubs in the Spectroscopic Networks of Water Isotopologues H216O and H218O, Comms. Chem. 2024, 7, 34. (https://doi.org/10.1038/s42004-024-01103-8)
- J. Tennyson, T. Furtenbacher, S. N. Yurchenko, and A. G. Császár, Empirical Rovibrational Energy Levels for Nitrous Oxide, J. Quant. Spectrosc. Rad. Transf. 2024, 316, 108902. (https://doi.org/10.1016/j.jqsrt.2024.108902)
- Pengzhi Wang, Sirio Brunialti, Máté Papp, S. Mani Sarathy, Tamás Turányi, Henry J. Curran, Tibor Nagy, Mechanism development for larger alkanes by autogeneration and rate rule optimization: the case study of pentane isomers, Proc. Combust. Inst., 2024, 40, 105408. (https://doi.org/10.1016/j.proci.2024.105408)
- Márton Kovács, Máté Papp, András Gy. Szanthoffer, István Gy. Zsély, Tibor Nagy, Tamás Turányi, Optimization of a methanol/NOx combustion mechanism based on a large amount of experimental data, Fuel, 2024, 375, 132544. (https://doi.org/10.1016/j.fuel.2024.132544)
- András Gy. Szanthoffer, Máté Papp, Tamás Turányi, Identification of well-parameterised reaction steps in detailed combustion mechanisms – a case study of ammonia/air flames, Fuel, 2024, 375, xxxxxx. (https://doi.org/10.1016/j.fuel.2024.132938)
- Cs. Fábri, Practical guide to the statistical mechanics of molecular polaritons, Mol. Phsy., 2024, 122, e2272691 (https://doi.org/10.1080/00268976.2023.2272691)
- D. Alatoom, M. T. I. Ibrahim, T. Furtenbacher, A. G. Császár, S. N. Yurchenko, A. A. A. Azzam, M. Alghizzawi, and J. Tennyson, MARVEL Analysis of High-Resolution Rovibrational Spectra of 16O12C18O, J. Comp. Chem. 2024, in press.
Publications in 2023
- Csaba Fábri, Practical guide to the statistical mechanics of molecular polaritons, Mol. Phys. 2023, e2272691. (https://doi.org/10.1080/00268976.2023.2272691)
- I. Simkó, C. Fábri, and A. G. Császár, Quantum-Chemical and Quantum-Graph Models of the Dynamical Structure of CH5+, J. Chem. Theory Comput. 2023, 19, 42-50. (https://doi.org/10.1021/acs.jctc.2c00991)
- A. G. Császár, Research in the Fourth Age of Quantum Chemistry, Magy. Kém. Foly. 2023, 129, 15-33 (in Hungarian). (https://doi.org/10.24100/MKF.2023.01.15)
- G. Ecseri, I. Simkó, T. Furtenbacher, B. Rácsai, L. Fusina, G. Di Lonardo, K. A. Peterson, A. G. Császár, Joint Analysis of the Experimental High-Resolution Spectra of H16O37Cl and H16O35Cl with Emphasis on the 2n2 Band, J. Mol. Spectrosc. 2023, 397, 111834. (https://doi.org/10.1016/j.jms.2023.111834)
- E. Vogt, I. Simkó, A. G. Császár, and H. Kjaergaard, Quantum Chemical Investigation of the Cold Water Dimer Spectrum in the First OH-Stretching Overtone Region Provides a New Interpretation, J. Phys. Chem. A 2023, 127, 9409-9418. (https://doi.org/10.1021/acs.jpca.3c03705)
- I. Simkó, C. Schran, F. Brieuc, C. Fábri, O. Asvany, S. Schlemmer, D. Marx, and A. G. Császár, Quantum Nuclear Delocalization and its Rovibrational Fingerprints, Angew. Chem. Int. Ed. 2023, 62, e202306744. (https://doi.org/10.1002/anie.202306744)
- I. Simkó, R. Tóbiás, and A. G. Császár, Unusual Dynamics and Spectroscopic Fingerprints of van der Waals Dimers Formed by Linear Molecules and Rare-Gas Atoms, J. Chem. Theory Comput. 2023, 19, 8767-8781. (https://doi.org/10.1021/acs.jctc.3c00914)
- A. Castrillo, E. Fasci, M. Asad Khan, S. Gravina, L. Gianfrani, T. Furtenbacher, and A. G. Császár, 12C2H2 Near-Infrared Spectrum: Absolute Transition Frequencies and an Improved Spectroscopic Network at the kHz Accuracy Level, Phys. Chem. Chem. Phys. 2023, 25, 23614-23625. (https://doi.org/10.1039/d3cp01835k)
Publications in 2022
- I. E. Gordon, L. S. Rothman, R. J. Hargreaves, R. Hashemi, E. V. Karlovets, F. M. Skinner, E. K. Conway, C. Hill, R. V. Kochanova, Y. Tana, P. Wcislo, A. A. Finenko, K. Nelson, P. F. Bernath, M. Birk, V. Boudon, A. Campargue, K. V. Chance, A. Coustenis, B. J. Drouin, J.–M. Flaud, R. R. Gamache, J. T. Hodges, D. Jacquemart, E. J. Mlawer, A. V. Nikitin, V. I. Perevalov, M. Rotger, K. P. Shines, J. Tennyson, G. C. Toon, H. Tran, V. G. Tyuterev, E. M. Adkins, A. Baker, A. Barber, E. Canev, A. G. Császár, O. Egorov, A. J. Fleisher, A. Foltynowicz, T. Furtenbacher, J. J. Harrison, J.–M. Hartmann, V.–M. Horneman, X. Huang, T. Karman, J. Karnsa, S. Kassi, I. Kleiner, V. Kofman, F. Kwabia–Tchana, T. J. Lee, D. A. Longo, A. A. Lukashevskaya, O. M. Lyulin, V. Yu. Makhneva, S. T. Massie, M. Melosso, S. N. Mikhailenko, D. Mondelain, H. S. P. Müller, O. V. Naumenko, A. Perrin, O. L. Polyansky, E. Raddaoui, P. L. Rastonah, Z. D. Reed, M. Rey, C. Richard, R. Tóbiás, I. Sadieky, D. W. Schwenke, E. Starikova, K. Sung, F. Tamassia, S. A. Tashkun, J. Vander Auwera, A. A. Vigasina, G. L. Villanueva, B. Vispoel, G. Wagner, and S. N. Yurchenko, The HITRAN2020 Molecular Spectroscopic Database, J. Quant. Spectr. Rad. Transf. 2022, 277, 107949. (https://doi.org/10.1016/j.jqsrt.2021.107949)
- B. Rácsai, T. Furtenbacher, L. Fusina, G. Di Lonardo, and A. G. Császár, MARVEL Analysis of the High-Resolution Rovibrational Spectra of H16O35Cl, J. Mol. Spectrosc. (J. K. G. Watson Special Issue) 2022, 384, 111561. (https://doi.org/10.1016/j.jms.2021.111561)
- I. Simkó, A. G. Császár, T. Szidarovszky, K. Chordiya, and M. U. Kahaly, A Quantum-Chemical Perspective on the Laser-Induced Alignment and Orientation of the CH3X (X = F, Cl, Br, I) Molecules, J. Comp. Chem. 2022, 43, 519-538. (https://doi.org/10.1002/jcc.26811)
- R. R. Gamache, B. Vispoel, M. Rey, V. Tyuterev, A. Barbe, A. Nikitin, O. L. Polyansky, J. Tennyson, S. N. Yurchenko, A. G. Császár, T. Furtenbacher, V. I. Perevalov, and S. A. Tashkun, Partition Sums for Non-Local Thermodynamic Equilibrium Conditions for Nine Molecules of Importance in Planetary Atmospheres, Icarus 2022, 378, 114947. (https://doi.org/10.1016/j.icarus.2022.114947 )
- R. Tóbiás, P. Árendás, and A. G. Császár, Normal-Mode Vibrational Analysis of Weakly-Bound Oligomers at Constrained Stationary Points of Arbitrary Order, J. Chem. Theory Comput. 2022, 18, 1788-1798. (https://doi.org/10.1021/acs.jctc.1c01148 )
- E. Vogt, I. Simkó, A. G. Császár, and H. G. Kjaergaard, Normal-Mode Vibrational Analysis of Weakly-Bound Oligomers at Constrained Stationary Points of Arbitrary Order, J. Chem. Theory Comput. 2022, 18, 1788-1798. (https://doi.org/10.1021/acs.jctc.1c01148)
- D. Kedziera, G. Rauhut, and A. G. Császár, Structure, Energetics, and Dynamics of the Chromophores of HHen+, H2Hen+, and Hen+ Clusters, Phys. Chem. Chem. Phys. 2022, 24, 12176-12195. (https://doi.org/10.1039/d1cp05535f)
- T. Furtenbacher, S. T. Hegedus, J. Tennyson, and A. G. Császár, Analysis of Measured High-Resolution Doublet Rovibronic Spectra and Related Line Lists of 12CH and 16OH, Phys. Chem. Chem. Phys. 2022, 24, 19287-19301. (https://doi.org/10.1039/D2CP02240K)
- H. Kageyama, T. Szidarovszky, T. Ando, A. Iwasaki, A. G. Császár, and K. Yamanouchi, Vibrational Wave-Packet Dynamics of H2O+ and H2O by Strong-Field Fourier-Transform Spectroscopy, Chem. Phys. Lett. (Kozo Kuchitsu Memorial Issue) 2022, 805, 139941. (https://doi.org/10.1016/j.cplett.2022.139941)
- M. L. Diouf, R. Tóbiás, T. van der Schaaf, F. M. J. Cozijn, E. J. Salumbides, A. G. Császár, and W. Ubachs, Ultraprecise Rovibrational Energies in the (2 0 0) Vibrational Parent of H216O, Mol. Phys. (HRMS 2021/Jean-Marie Flaud Festschrift) 2022, 121, e2050430. (https://doi.org/10.1080/00268976.2022.2050430)
- M. L. Diouf, R. Tóbiás, F. M. J. Cozijn, E. J. Salumbides, C. Fábri, C. Puzzarini, A. G. Császár, and W. Ubachs, Parity-Pair-Mixing Effects in Nonlinear Spectroscopy of HDO, Opt. Expr. 2022, 30, 46040-46059. (https://doi.org/10.1364/OE.474525)
- A. G. Császár, C. Fábri, and J. Rawlinson, Dynamics of Quasistructural Molecules, Magy. Kém. Foly. 2022, 128, 123-129 (in Hungarian). (https://doi.org/10.24100/MKF.2022.03-4.123)
- C Fábri, GJ Halász, Á Vibók, Probing Light-Induced Conical Intersections by Monitoring Multidimensional Polaritonic Surfaces, The Journal of Physical Chemistry Letters 13 (5), 1172-1179 (2022) (https://doi.org/10.1021/acs.jpclett.1c03465)
- G. Halász, T. Szidarovszky and Á. Vibók, On the line shape of the total rovibronic absorption in laser-dressed diatomic molecules, Int. J. Quantum Chem., 122, e26868 (2022). (https://doi.org/10.1002/qua.26868)
- C. Fábri, G. J. Halász, L. S. Cederbaum, Á. Vibók, Radiative emission of polaritons controlled by light-induced geometric phase, Chemical Communications 58, 12612-12615 (2022) (https://doi.org/10.1039/D2CC04222C)
- P Badankó, O Umarov, C Fábri, GJ Halász, A Vibók, Topological aspects of cavity-induced degeneracies in polyatomic molecules, International Journal of Quantum Chemistry, Int J Quantum Chem e26750,122(8) (2022) . (https://doi.org/10.1002/qua.26750)
Publications in 2021
- A. G. Császár, C. Fábri, and T. Szidarovszky, Exact Numerical Methods for Stationary-State-Based Quantum Dynamics of Complex Polyatomic Molecules, in Molecular Spectroscopy and Quantum Dynamics, eds. M. Quack and R. Marquardt, Elsevier, 2021, pp. 43-78.
- A. G. Császár and C. Fábri, From Tunneling Control to Controlling Tunneling, in Tunnelling in Molecules, eds. Sebastian Kozuch and Johannes Kaestner, Royal Society of Chemistry: London, 2021, pp. 146-166.
- J. Sarka, B. Poirier, V. Szalay, and A. G. Császár, On Neglecting Coriolis and Related Couplings in First-Principles Rovibrational Spectroscopy: Considerations of Symmetry, Accuracy, and Simplicity. II. Case Studies for H2O isotopologues, H3+, O3, and NH3, Spectrochim. Acta Part A 2021, 250, 119164. (https://doi.org/10.1016/j.saa.2020.119164)
- P. Árendás and A. G. Császár, Comment on “Wigner Numbers” [J. Chem. Phys. 151, 244122 (2019)], J. Chem. Phys. 2021, 154, 087101. (https://doi.org/10.1063/5.0040954)
- O. Asvany, S. Schlemmer, A. van der Avoird, T. Szidarovszky, and A. G. Császár, Vibrational Spectroscopy of H2He+ and D2He+, J. Mol. Spectrosc. (Laboratory Spectroscopy for Astrophysics: Festschrift for Stephan Schlemmer) 2021, 377, 111423. (https://doi.org/10.1016/j.jms.2021.111423)
- A. Al-Derzi, J. Tennyson, S. Yurchenko, M. Melosso, N. Jiang, C. Puzzarini, L. Dore, T. Furtenbacher, R. Tóbiás, and A. G. Császár, An Improved Rovibrational Line List of Formaldehyde, H212C16O, J. Quant. Spectrosc. Rad. Transf. 2021, 266, 107563. (https://doi.org/10.1016/j.jqsrt.2021.107563)
- J. Šmydke and A. G. Császár, Understanding the Structure of Complex Multidimensional Wave Functions. A Case Study of Excited Vibrational States of Ammonia, J. Chem. Phys. 2021, 154, 144306. (https://doi.org/10.1063/5.0043946)
- J. I. Rawlinson, C. Fábri, and A. G. Császár, Exactly Solvable 1D Model Explains the Low-Energy Vibrational Level Structure of Protonated Methane, Chem. Comm. 2021, 57, 4827-4830. (https://doi.org/10.1039/d1cc01214b)
- M. L. Diouf, R. Tóbiás, I. Simkó, F. M. J. Cozijn, E. J. Salumbides, W. Ubachs, and A. G. Császár, Network-Based Design of Near-Infrared Lamb-Dip Experiments and Determination of Pure Rotational Energies of H218O at kHz Accuracy, J. Phys. Chem. Ref. Data 2021, 50, 023106. (https://doi.org/10.1063/5.0052744)
- R. Tóbiás, K. Bérczi, C. Szabó, and A. G. Császár, autoECART: Automatic Energy Conservation Analysis of Rovibronic Transitions, J. Quant. Spectrosc. Rad. Transf. 2021, 272, 107756. (https://doi.org/10.1016/j.jqsrt.2021.107756.)
- A. G. Császár, Á. Szabados, and I. Szalai, The Future is Present. Roundtable Discussions on the Occasion of OTDK. Part I, Magy. Kém. Lapja 2021, 76, 250-254 (in Hungarian).
- A. G. Császár, Á. Szabados, and I. Szalai, The Future is Present. Roundtable Discussions on the Occasion of OTDK. Part II, Magy. Kém. Lapja 2021, 76, 293-297 (in Hungarian).
- P. Árendás, T. Furtenbacher, and A. G. Császár, Selecting Lines for Spectroscopic (Re)measurements to Improve the Accuracy of Absolute Energies of Rovibronic Quantum States, J. Cheminform. 2021, 13, 67. (https://doi.org/10.1186/s13321-021-00534-y)
- J. I. Rawlinson, C. Fábri, and A. G. Császár, The Rovibrational Aharonov-Bohm Effect, Phys. Chem. Chem. Phys. 2021, 23, 24154-24164. (https://doi.org/10.1039/d1cp03358a)
- Csaba Fábri, Gábor J. Halász, Lorenz S. Cederbaum and Ágnes Vibók, Born–Oppenheimer approximation in optical cavities: from success to breakdown, Chemical science 12 (4), 1251-1258 (https://doi.org/10.1039/D0SC05164K)
- Y Liang, Y Zhang, C Fábri, J Ma, J Zhao, B Billinghurst, Z Chen, High-resolution FTIR spectroscopy of benzaldehyde in the far-infrared region: probing the rotational barrier, Physical Chemistry Chemical Physics 23 (14), 8549-8556 (https://doi.org/10.1039/D1CP00188D)
- C Fábri, GJ Halász, LS Cederbaum, Á Vibók, Signatures of light-induced nonadiabaticity in the field-dressed vibronic spectrum of formaldehyde, The Journal of Chemical Physics 154 (12), 124308 (https://doi.org/10.1063/5.0045069)
- T. Szidarovszky, P. Badankó, G. J. Halász and Á. Vibók, Nonadiabatic phenomena in molecular vibrational polaritons, J. Chem. Phys. 154, 064305 (2021) (https://doi.org/10.1063/5.0033338)
Lectures at scientific meetings in 2021
-
Second Annual Workshop of the AttoChem COST action CA18222 (October 13-15, 2021, online)
C. Fábri
Quantum-light-induced nonadiabatic phenomena in the absorption spectrum and quantum dynamics of polyatomic molecules -
International Symposium on Molecular Spectroscopy (June 21-25, 2021, Online)
R. Tóbiás, T. Furtenbacher, A. G. Császár, I. Simkó, M. Diouf, F. M. J. Cozijn, E. J. Salumbides, W. Ubachs
Spectroscopic-Network-Assisted Precision Spectroscopy and its Application to Water: Theoretical Framework -
27th Colloquium on High-Resolution Molecular Spectrocopy (August 27- September 3, 2021, Online)
I. Simkó, F. Brieuc, C. Schran, T. Szidarovszky, C. Fábri, O. Asvany, A. G. Császár, D. Marx, S. Schlemmer
Structure and dynamics of the semirigid HHe2+ and the fluxional HHe3+ cations
Publications in 2020
- A. G. Császár, C. Fábri, and J. Sarka, Quasistructural Molecules, WIREs Comput. Mol. Sci., 2020, 10, e1432. (https://doi.org/10.1002/wcms.1432)
- J. Sarka, B. Poirier, V. Szalay, and A. G. Császár, On Neglecting Coriolis and Related Couplings in First-Principles Rovibrational Spectroscopy: Considerations of Symmetry, Accuracy, and Simplicity, Sci. Rep. 2020, 10, 4872. (https://doi.org/10.1038/s41598-020-60971-x)
- R. Tóbiás, T. Furtenbacher, I. Simkó, A. G. Császár, M. L. Diouf, F. M. J. Cozijn, J. M. A. Staa, E. J. Salumbides, and W. Ubachs, Spectroscopic-Network-Assisted Precision Spectroscopy and its Application to Water, Nat. Commun. 2020, 11, 1708. (https://doi.org/10.1038/s41467-020-15430-6)
- T. Furtenbacher, P. A. Coles, J. Tennyson, S. N. Yurchenko, S. Yu, B. Drouin, R. Tóbiás, and A. G. Császár, Empirical Rovibrational Energy Levels of Ammonia up to 7500 cm-1, J. Quant. Spectrosc. Rad. Transfer 2020, 251, 107027. (https://doi.org/10.1016/j.jqsrt.2020.107027)
- T. Furtenbacher, R. Tóbiás, J. Tennyson, O. L. Polyansky, and A. G. Császár, W2020: A Database of Validated Rovibrational Experimental Transitions and Empirical Energy Levels of H216O, J. Phys. Chem. Ref. Data 2020, 49, 033101. (https://doi.org/10.1063/5.0008253)
- A. G. Császár, I. Simkó, T. Szidarovszky, G. C. Groenenboom, T. Karman, and A. van der Avoird, Rotational-Vibrational Resonance States, Phys. Chem. Chem. Phys. 2020, 22, 15081-15104. (https://doi.org/10.1039/D0CP00960A)
- T. Szidarovszky, G. J. Halász, A. G. Császár, and Á. Vibók, Light-Dressed Spectroscopy, in Progress in Ultrafast Intense Laser Science XV, eds. Kaoru Yamanouchi, Philippe Martin, Marc Sentis, Li Ruxin, and Didier Normand, Top. Appl. Phys. 2020, 136, 77-100. (https://doi.org/10.1007/978-3-030-47098-2_4 )
- L. K. McKemmish, A.-M. Syme, J. Borsovszky, S. N. Yurchenko, J. Tennyson, T. Furtenbacher, and A. G. Császár, An Update to the MARVEL Dataset and ExoMol Line List for 12C2, Mon. Not. R. Astron. Soc. 2020, 497, 1081-1097. (https://doi.org/10.1093/mnras/staa1954)
- M. Töpfer, A. Jensen, K. Nagamori, H. Kohguchi, T. Szidarovszky, A. G. Császár, S. Schlemmer, and O. Asvany, Spectroscopic Signatures of HHe2+ and HHe3+, Phys. Chem. Chem. Phys. 2020, 22, 22885-22888. (https://doi.org/10.1039/d0cp04649c)
- P. Árendás, T. Furtenbacher, and A. G. Császár, From Bridges to Cycles in Spectroscopic Networks, Sci. Rep. 2020, 10, 19489. (https://doi.org/10.1038/s41598-020-75087-5)
- T. Furtenbacher, R. Tóbiás, J. Tennyson, O. L. Polyansky, A. A. Kyuberis, R. I. Ovsyannikov, N. F. Zobov, and A. G. Császár, The W2020 Database of Validated Rovibrational Experimental Transitions and Empirical Energy Levels of Water Isotopologues. Part II. H217O and H218O with an Update to H216O, J. Phys. Chem. Ref. Data 2020, 49, 043103. (https://doi.org/10.1063/5.0030680)
- T. Szidarovszky, G. J. Halász and Á. Vibók, Three-player polaritons: nonadiabatic fingerprints in an entangled atom-molecule-photon system, New J. Phys. 22, 053001 (2020). (https://doi.org/10.1088/1367-2630/ab8264)
- M. Pawlak, T. Szidarovszky, G. J. Halász and Á. Vibók, Robust field-dressed spectra of diatomics in an optical lattice, Phys. Chem. Chem. Phys. 22, 3715-3723 (2020). (https://doi.org/10.1039/C9CP06587C)
- E. Lötstedt, T. Szidarovszky, F. H. M. Faisal, T. Kato and K. Yamanouchi, Excited-state populations in the multiconfiguration time-dependent Hartree-Fock method,J. Phys. B, 53, 105601 (2020). (https://dx.doi.org/10.1088/1361-6455/ab7c3b)
- Csaba Fábri, Benjamin Lasorne, Gábor J. Halász, Lorenz S. Cederbaum, and Ágnes Vibók, Striking Generic Impact of Light-Induced Non-Adiabaticity in Polyatomic Molecules, J. Phys. Chem. Lett. 11, 13, 5324–5329 (2020). (https://doi.org/10.1021/acs.jpclett.0c01574)
- Csaba Fábri, Benjamin Lasorne, Gábor J. Halász, Lorenz S. Cederbaum, and Ágnes Vibók, Quantum light-induced nonadiabatic phenomena in the absorption spectrum of formaldehyde: Full- and reduced-dimensionality studies, J. Chem. Phys. 153, 234302 (2020). (https://doi.org/10.1063/5.0035870)
Lectures at scientific meetings in 2020
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MTA AMMB Munkabizottsági Ülés (October 29, 2020, online)
C. Fábri
Born-Oppenheimer közelítés optikai rezonátorban: siker vagy kudarc? -
UPAMON 2020 (ULTRAFAST PROCESSES IN ATOMS, MOLECULES AND NANOSYSTEMS - CLASSICAL AND QUANTUM DESCRIPTIONS) (December 3, 2020, online)
C. Fábri
Quantum light-induced nonadiabatic phenomena in the absorption spectrum of formaldehyde -
Ultrfast Processes in Atoms, Moleucles and Nanosystems (UPAMON 2020)
Tamás Szidarovszky, Gábor J. Halász, Ágnes Vibók, Péter Badankó, Lorenz S. Cederbaum, Attila G. Császár
Light-dressed spectroscopy of confined molecular systems -
1st Annual Workshop of CA18222 COST Action (AttoChem 2020)
Tamás Szidarovszky, Attila G. Császár, H. Kageyama, T. Ando, A. Iwasaki, K. Yamanouchi
Simulating the strong-field Fourier-transform spectra of H2O+ and D2O+
Publications in 2019
- C. Fábri, R. Marquardt, A. G. Császár, and M. Quack, Controlling Tunneling in Ammonia Isotopomers, J. Chem. Phys. 2019, 150, 014102. (https://doi.org/10.1063/1.5063470)
- J. Šmydke, C. Fábri, J. Sarka, and A. G. Császár, Rovibrational Quantum Dynamics of the Vinyl Radical and its Deuterated Isotopologues, Phys. Chem. Chem. Phys. (Challenges in spectroscopy: Accuracy versus interpretation from isolated molecules to condensed phases Themed Issue) 2019, 21, 3453-3472. (http://dx.doi.org/10.1039/C8CP04672G)
- R. Tóbiás, T. Furtenbacher, J. Tennyson, and A. G. Császár, Accurate Empirical Rovibrational Energies and Transitions of H216O, Phys. Chem. Chem. Phys. (Challenges in spectroscopy: Accuracy versus interpretation from isolated molecules to condensed phases Themed Issue) 2019, 21, 3473-3495. (http://dx.doi.org/10.1039/C8CP05169K)
- T. Furtenbacher, M. Horváth, D. Koller, P. Sólyom, A. Balogh, I. Balogh, and A. G. Császár, MARVEL Analysis of the Measured High-Resolution Rovibronic Spectra and Definitive Ideal-Gas Thermochemistry of the 16O2 Molecule, J. Phys. Chem. Ref. Data 2019, 48, 023101. (https://doi.org/10.1063/1.5083135)
- A. G. Császár, T. Szidarovszky, O. Asvany, and S. Schlemmer, Fingerprints of Microscopic Superfluidity in HHen+ Clusters, Mol. Phys. (Dieter Cremer Memorial Issue) 2019, 117, 1559-1583. (https://doi.org/10.1080/00268976.2019.1585984)
- A. G. Császár and M. Hochlaf, Special Issue: Atoms, Molecules, and Clusters in Motion, Mol. Phys. (Atoms, Molecules, and Clusters in Motion Special Issue) 2019, 117, 1587-1588. (https://doi.org/10.1080/00268976.2019.1602377)
- J. Šmydke and A. G. Császár, On the Use of Reduced Density Matrices for the Semi-Automatic Assignment of Vibrational States, Mol. Phys. (Atoms, Molecules, and Clusters in Motion Special Issue) 2019, 117, 1682-1693. (https://doi.org/10.1080/00268976.2018.1562124)
- D. Darby-Lewis, H. Shah, D. Joshi, F. Kahn, M. Kauwo, N. Sethi, P. F. Bernath, T. Furtenbacher, R. Tóbiás, A. G. Császár, and J. Tennyson, MARVEL Analysis of the Measured High-Resolution Spectra of 14NH, J. Mol. Spectrosc. 2019, 362, 69-76. (https://doi.org/10.1016/j.jms.2019.06.002)
- M. P. Metz, K. Szalewicz, J. Sarka, R. Tóbiás, A. G. Császár, and E. Mátyus, Molecular Dimers of Methane Clathrates: ab initio Potential Energy Surfaces and Variational Vibrational States, Phys. Chem. Chem. Phys. 2019, 21, 13504-13525. (https://doi.org/10.1039/c9cp00993k)
- I. Simkó, T. Szidarovszky, and A. G. Császár, Toward Automated Variational Computation of Rovibrational Resonances, Including a Case Study of the H2 Dimer, J. Chem. Theory Comput. 2019, 15, 4156-4169. (https://doi.org/10.1021/acs.jctc.9b00314)
- A. G. Császár, C. Fábri, and J. Sarka, Quasistructural Molecules, WIREs Comput. Mol. Sci. 2019, e1432. (https://doi.org/10.1002/wcms.1432)
- A. G. Császár, Digital Chemistry, Magy. Kém. Foly. 2019, 125, 105-110 (in Hungarian). (https:doi.org/10.24100/MKF.2019.03.105)
- O. Asvany, S. Schlemmer, T. Szidarovszky, and A. G. Császár, Infrared Signatures of the HHen+ and DHen+, n = 3–6, Complexes, J. Phys. Chem. Lett. 2019, 10, 5325-5330. (https:doi.org/10.1021/acs.jpclett.9b01911)
- T. Szidarovszky, G. J. Halász, A. G. Császár, and Á. Vibók, Rovibronic Spectra of Molecules Dressed by Laser Fields, Phys. Rev. A 2019, 100, 033414. (https://doi.org/10.1103/PhysRevA.00.003400)
- B. Lu, C. Song, W. Qian, Z. Wu, A. G. Császár, and X. Zeng, Heterocumulenic Carbene Nitric Oxide Radical OCCNO, Chem. Comm. 2019, 55, 13510-13503. (https://doi.org/10.1039/c9cc07056g)
Lectures at scientific meetings in 2019
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Mathematical Methods in Quantum Molecular Dynamics (April 21-27, 2019, Oberwolfach)
C. Fábri
Vibrational Quantum Graphs and Their Application to the Quantum Dynamics of CH5+ -
10th Triennial Congress of the International Society for Theoretical Chemical Physics (July 11-17, 2019, Tromso)
C. Fábri
From High-Resolution Spectroscopy to Light-Dressed Molecules -
Annual Meeting of the Working Committee on the Structures of Materials and Molecules of HAS (October 11-12, 2019, Mátrafüred)
C. Fábri
Quantum graphs and their application to the quantum dynamics of molecules -
MolSSI Workshop on Rovibrational Molecular Spectroscopy: Setting standards for software packages and toolkits (November 14-15, 2019, Blacksburg, Virginia)
C. Fábri
GENIUSH: the GEneral rovibrational code with Numerical, Internal-coordinate, User-Specified Hamiltonians -
MTA AMMB Munkabizottsági Ülés (AMMB 2019)
Tamás Szidarovszky, Attila G. Császár, H. Kageyama, T. Ando, A. Iwasaki, K. Yamanouchi
Simulating the strong-field Fourier-transform spectra of H2O+ and D2O+ -
International Symposium on Ultrafast and Intense Laser Science (ISUILS 2019)
Tamás Szidarovszky, Attila G. Császár, H. Kageyama, T. Ando, A. Iwasaki, K. Yamanouchi
Simulating the strong-field Fourier-transform spectra of H2O+ and D2O+ -
XLII. Kémiai Előadói Napok (October 28-30 , 2019 , Szeged, Hungary)
I. Simkó, T. Szidarovszky, A. G. Császár
Gyengén kötött molekuláris rendszerek kötött és nemkötő rezgési-forgási állapotainak számítása -
MTA Anyag- és Molekulaszerkezeti Munkabizottságának Ülése (October 11-12, 2019, Mátrafüred, Hungary)
I. Simkó, T. Szidarovszky, A. G. Császár
Computation of the rovibrational resonance states of the H2 dimer
Publications in 2018
- T. Szidarovszky, A. G. Császár, G. J. Halász, L. S. Cederbaum, and Á. Vibók, Conical Intersections Induced by Quantum Light: Field-Dressed Spectra from the Weak to the Ultrastrong Coupling Regimes, J. Phys. Chem. Lett. 2018, 9, 6215-6223. (https://doi.org/10.1021/acs.jpclett.8b02609)
- L. K. McKemmish, J. Borsovszky, K. L. Goodhew, S. Sheppard, A. F. V. Bennett, A. D. J. Martin, A. Singh, C. A. J. Sturgeon, T. Furtenbacher, A. G. Császár, J. Tennyson, MARVEL Analysis of the Measured High-Resolution Rovibronic Spectra of 90Zr16O, Astrophys. J. 2018, 867, 33. (https://doi.org/10.3847/1538-4357/aadd19)
- K. L. Chubb, O. Naumenko, S. Keely, S. Bartolotto, S. Macdonald, M. Mukhtar, A. Grachov, J. White, E. Coleman, A. Liu, A. Z. Fazliev, E. R. Polovtseva, V.-M. Horneman, A. Campargue, T. Furtenbacher, A. G. Császár, S. N. Yurchenko, and J. Tennyson, MARVEL Analysis of the Measured High-Resolution Rovibrational Spectra of H232S, J. Quant. Spectrosc. Rad. Transfer 2018, 218, 178-186. (https://doi.org/10.1016/j.jqsrt.2018.07.012)
- C. Fábri and A. G. Császár, Vibrational Quantum Graphs and Their Application to the Quantum Dynamics of CH5+, Phys. Chem. Chem. Phys. 2018, 20, 16913-16917. (http://dx.doi.org/10.1039/C8CP03019G)
- T. Szidarovszky, G. Halász, A. G. Császár, L. Cederbaum, and Á. Vibók, Direct Signatures of Light-Induced Conical Intersections on the Field-Dressed Spectrum of Na2, J. Phys. Chem. Lett. 2018, 9, 2739-2745. (https://doi.org/10.1021/acs.jpclett.8b01102)
- D. Papp, A. G. Császár, K. Yamanouchi, and T. Szidarovszky, Rovibrational Resonances in H2He+, J. Chem. Theory Comput. 2018, 14, 1523-1533. (https://doi.org/10.1021/acs.jctc.7b01136)
- R. Tóbiás, T. Furtenbacher, A. G. Császár, O. Naumenko, J. Tennyson, J.-M. Flaud, P. Kumar, and B. Poirier, Critical Evaluation of Measured Rotational-Vibrational Transitions of Four Sulphur Isotopologues of S16O2, J. Quant. Spectrosc. Rad. Transfer 2018, 208, 152-163. (https://doi.org/10.1016/j.jqsrt.2018.01.006)
- R. Tóbiás, A. G. Császár, L. Gyevi-Nagy, and G. Tasi, Definitive Thermochemistry and Kinetics of the Interconversions Among Conformers of n-Butane and n-Pentane, J. Comp. Chem. 2018, 39, 424-437. (http://dx.doi.org/10.1002/jcc.25130)
- K. L. Chubb, M. Joseph, J. Franklin, N. Choudhury, T. Furtenbacher, A. G. Császár, G. Gaspard, P. Aguoko, A. Kelly, S. N. Yurchenko, J. Tennyson, and C. Sousa-Silva, MARVEL Analysis of the Measured High-Resolution Rovibronic Spectra of C2H2, J. Quant. Spectrosc. Rad. Transfer 2018, 204, 42-55. (http://dx.doi.org/10.1016/j.jqsrt.2017.08.018)
- E. Czinki, T. Furtenbacher, A. G. Császár, A. K. Eckhardt, and G. Ch. Mellau, The 1943 K Emission Spectrum of H216O Between 6600 and 7050 cm-1, J. Quant. Spectrosc. Rad. Transfer 2018, 206, 46-54. (https://doi.org/10.1016/j.jqsrt.2017.10.028)
Lectures at scientific meetings in 2018
-
Anharmonicity in Medium-Sized Molecules and Clusters 2018 (April 16-19, 2018, Budapest)
C. Fábri, A. G. Császár
Vibrational quantum graphs and their application to the quantum dynamics of CH5+ -
Anharmonicity in Medium-Sized Molecules and Clusters 2018 (April 16-19, 2018, Budapest)
C. Fábri, R. Marquardt, A. G. Császár, M. Quack
Coherent inhibition and enhancement of tunneling in ammonia isotopomers -
3rd COST MOLIM General Meeting (April 19-21, 2018, Budapest)
C. Fábri, A. G. Császár
Vibrational Quantum Graphs and Their Application to theQuantum Dynamics of CH5+ -
73rd Internal Symposium on Molecular Spectroscopy (June 18-22, 2018, Champaign-Urbana, Illinois)
C. Fábri, A. G. Császár
Vibrational Quantum Graphs and Their Application to the Quantum Dynamics of CH5+ -
MOLIM 2018 International Workshop on Molecular Quantum Dynamics and Kinetics (October 8-10, 2018, Athens)
C. Fábri, R. Marquardt, A. G. Császár, M. Quack
Coherent Inhibition and Enhancement of Tunneling in Ammonia Isotopomers -
Bridging experiment and theory in precision spectroscopy (BETS), COST action MOLIM summer school 2018
Tamás Szidarovszky
Computation of rovibrational resonance states -
16th Central European Symposium on Theoretical Chemistry (CESTC 2018)
Tamás Szidarovszky, Gábor J. Halász, Attila G. Császár, Lorenz S. Cederbaum, Ágnes Vibók
Rovibronic spectra of light-dressed molecules -
Anharmonicity in Medium-Sized Molecules and Clusters (AMOC 2018)
Tamás Szidarovszky, Gábor J. Halász Attila. G. Császár, Lorenz S. Cederbaum, Ágnes Vibók
Rovibronic spectra of light-dressed molecules -
Anharmonicity in Medium-Sized Molecules and Clusters (AMOC 2018)
Dóra Papp, Attila G. Császár, Tamás Szidarovszky, Kaoru Yamanouchi
Rovibrational resonances in H2He+ -
International Symposium on Ultrafast and Intense Laser Science (ISUILS 2018)
Tamás Szidarovszky, Gábor J. Halász, Attila G. Császár, Lorenz S. Cederbaum, Ágnes Vibók
Rovibronic spectra of light-dressed molecules -
International Symposium on Ultrafast and Intense Laser Science (ISUILS 2018)
Tamás Szidarovszky, Gábor J. Halász, Attila G. Császár, Lorenz S. Cederbaum, Ágnes Vibók
Rovibronic spectra of molecules dressed by quantum light -
AMOC (April 16-19, 2018, Budapest. Hungary)
I. Simkó, T. Furtenbacher, A. G. Császár
Recommended Ideal-Gas Thermochemical Functions for Heavy Water
Covers
2012: The fourth age of quantum chemistry: molecules in motion
https://doi.org/10.1039/C1CP21830A
2016: Small Molecules—Big Data
http://dx.doi.org/10.1021/acs.jpca.6b02293
2017: Complex rovibrational dynamics of the Ar·NO+ complex
https://doi.org/10.1039/C6CP07731E
2019: MARVEL Analysis of the Measured High-Resolution Rovibronic Spectra and Definitive Ideal-Gas Thermochemistry of the 16O2 Molecule
https://aip.scitation.org/doi/10.1063/1.5097544
2020: Rotational-Vibrational Resonance States
https://doi.org/10.1039/D0CP00960A
2020: W2020: A Database of Validated Rovibrational Experimental Transitions and Empirical Energy Levels of H216O
https://aip.scitation.org/doi/10.1063/10.0001493
2020: The W2020 Database of Validated Rovibrational Experimental Transitions and Empirical Energy Levels of Water Isotopologues. Part II. H217O and H218O with an Update to H216O
https://doi.org/10.1063/5.0030680
2020: Spectroscopic-Network-Assisted Precision Spectroscopy: Application to Water
https://engineeringcommunity.nature.com/posts/65182-molecular-skyscapers
2021: Network-Based Design of Near-Infrared Lamb-Dip Experiments and Determination of Pure Rotational Energies of H218O at kHz Accuracy
https://doi.org/10.1063/5.0052744