Latest News
- June 1, 2015
Among the top reviewers of JCP
Gábor Czakó has been recognized by the Journal of Chemical Physics as one of the top 20 JCP reviewers in 2014. The editors selected the top referees from more than 7000 experts in the field considering the number of reviews completed, timelines, quality, and reliability.
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- May 21, 2015
Török Lecture
Professor Bill Poirier (Texas Tech University, Lubbock, TX, USA) visited our Institute and gave the Török Lecture on May 21. The title of his talk is “Large Scale Exact Quantum Dynamics Computations: One Hundred Thousand Quantum States of Benzene”.
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- April 30, 2015
János Sarka won an ACS Poster Award
János Sarka 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, a former PhD student of our laboratory) and Prof. Attila G. Császár. Congratulations to János for his outstanding achievement.
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- January 19, 2015
A new retention mechanism for an SN2 reaction
Gábor Czakó and István Szabó discovered a new double-inversion mechanism for the F- + CH3Cl SN2 reaction. The theoretical results were published in Nature Communications, one of the best multi-disciplinal scientific journals. The Walden inversion in a bimolecular nucleophilic substitution (SN2) is one of the best-known stereo-specific reaction mechanisms in organic chemistry. The accurate reaction dynamics simulations revealed a novel reaction path for the F- + CH3Cl SN2 reaction, in which a proton-abstraction-induced inversion is followed by a second inversion, thereby resulting in retention of configuration.
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- November 14, 2014
Molecules in Motion
The COST action MOLIM (Molecules in Motion), proposed by Attila G. Császár, has been approved for funding for the next four years. 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, for the application of the new tools to experimental problems of an outstanding nature, and it will become the ground for the emergence of the next generation of chemists...