Mission Statement

The planned 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. We plan to develop 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 also planned. Some of the databases will be built upon data mining using novel methods of discrete mathematics, especially those related to high-resolution molecular spectroscopy. The databases will 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 will include raw experimental data in the field of combustion chemistry. These specialized databases will be cross referenced with each other and with the spectroscopic and thermodynamics databases. All the methods, codes, and databases developed will be made available to the general public for the benefit of interested scientists and engineers.

Head of Group


Prof. Dr. Attila G. Császár
Office: 539
Phone: 1629
Email: csaszar at chem.elte.hu
Website: link
Senior Research Fellows


Dr. Tibor Furtenbacher
Office: 5.116
Phone: 6505
Email: furtibu at gmail.com
Website: link
Research Fellows


Dr. Eszter Czinki
Office: 5.116
Phone: 6505
Email: eszter.czinki at gmail.com
Website: --


Dr. Jan Smydke
Office: 544
Phone: 1630
Email: jan.smydke at gmail.com
Website: --
Assistant Research Fellows


Ms. Dóra Papp
Office: 517
Phone: 1250
Email: dorapapp.elte at gmail.com
Website: link


Mr. János Sarka
Office: 544
Phone: 1630
Email: sarkajanos at gmail.com
Website: link


Mr. 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.

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

  1. 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)
  2. 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)
  3. 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)
  4. 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

  • 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

  1. 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)
  2. 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)
  3. 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)
  4. 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)
  5. 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)
  6. C. Fábri, T. Furtenbacher, and A. G. Császár, A hybrid variational-perturbational nuclear motion algorithm, Mol. Phys. 2014, 118(18), 2462-2467.
  7. 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)
  8. 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)
  9. 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)
  10. 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)
  11. 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

  1. 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)
  2. 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)
  3. 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)
  4. 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)
  5. 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)
  6. 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)
  7. 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)
  8. 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

  1. 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)
  2. P. Árendás, F. Bencs, Z. Blázsik, and Cs. Szabó, Compositions of Complements of Graphs, Integers 2016, 16, A29 (PDF)
  3. 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)
  4. 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)
  5. 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.
  6. 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)
  7. 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)
  8. 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)
  9. 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)
  10. 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)
  11. 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)
  12. 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)
  13. 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)
  14. 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)
  15. 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)
  16. 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)
  17. É. Valkó, T. Varga, A.S. Tomlin, Á. Busai, T. Turányi Általánosított HDMR-módszer alkalmazása korrelált bizonytalan paraméterek hatásának vizsgálatára Alkalmazott Matematikai Lapok, in press (2017)

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