Gábor Czakó

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Joel BowmanProfessor of Chemistry, Emory UniversityAdresse e-mail validée de emory.edu
Attila G. CsászárProfessor of Chemistry, Eötvös UniversityAdresse e-mail validée de ttk.elte.hu
Edit MatyusAssociate Professor, Eötvös Loránd UniversityAdresse e-mail validée de ttk.elte.hu
Dóra PappAssistant professor, Department of Physical Chemistry and Materials Science, University of SzegedAdresse e-mail validée de chem.u-szeged.hu
Tibor FurtenbacherEotvos UniversityAdresse e-mail validée de chem.elte.hu
Domonkos A. TasiPostdoctoral Research AssociateAdresse e-mail validée de ruhr-uni-bochum.de
Viktor SzalayAdresse e-mail validée de wigner.mta.hu
Hua GuoDistinguished Professor of Chemistry, University of New MexicoAdresse e-mail validée de unm.edu
Tamás SzidarovszkyResearch Associate at Eötvös Loránd UniversityAdresse e-mail validée de ttk.elte.hu
Csaba FábriHUN-REN-ELTE Research Group on Complex Chemical Systems, HUN-REN Supported Research GroupsAdresse e-mail validée de staff.elte.hu
Bastiaan J BraamsCentrum Wiskunde & InformaticaAdresse e-mail validée de cwi.nl
Kopin LiuIAMS, Academia SinicaAdresse e-mail validée de gate.sinica.edu.tw
Yimin WangRelational.aiAdresse e-mail validée de emory.edu
Amit K. SamantaCenter for Free-Electron Laser Science (CFEL), Deutsches Elektronen-Synchrotron (DESY)Adresse e-mail validée de desy.de
Henry F. Schaefer IIIProfessor of Chemistry, University of GeorgiaAdresse e-mail validée de uga.edu
Jonathan TennysonUniversity College LondonAdresse e-mail validée de ucl.ac.uk
Polyansky olleading research fellow IAP,Russia, Nizhny Novgorod, Honorary Professor, UCL, London UKAdresse e-mail validée de ucl.ac.uk
Aditya H KelkarAssociate professor, Indian Institute of Technology Kanpur, Kanpur, IndiaAdresse e-mail validée de iitk.ac.in
György TarczayInstitute of Chemistry, Eötvös University, Budapest, HungaryAdresse e-mail validée de chem.elte.hu
Terry A MillerProfessor of ChemistryAdresse e-mail validée de osu.edu

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Gábor Czakó

Associate Professor of Chemistry, University of Szeged

Adresse e-mail validée de chem.u-szeged.hu - Page d'accueil

Computational Reaction Dynamics


Titre Trier par citations Trier par année Trier par titre	Citée par Citée par	Année
High-dimensional ab initio potential energy surfaces for reaction dynamics calculations JM Bowman, G Czako, B Fu Physical Chemistry Chemical Physics 13 (18), 8094-8111, 2011	311	2011
The fourth age of quantum chemistry: molecules in motion AG Csaszar, C Fabri, T Szidarovszky, E Matyus, T Furtenbacher, G Czako Physical Chemistry Chemical Physics 14 (3), 1085-1106, 2012	245	2012
Toward black-box-type full-and reduced-dimensional variational (ro) vibrational computations E Mátyus, G Czakó, AG Császár The Journal of chemical physics 130 (13), 2009	245	2009
On equilibrium structures of the water molecule AG Császár, G Czakó, T Furtenbacher, J Tennyson, V Szalay, SV Shirin, ... The Journal of chemical physics 122 (21), 2005	225	2005
Quasiclassical trajectory calculations of correlated product distributions for the F+ CHD3 (v1=, 1) reactions using an ab initio potential energy surface G Czakó, JM Bowman The Journal of chemical physics 131 (24), 2009	215	2009
Dynamics of the reaction of methane with chlorine atom on an accurate potential energy surface G Czakó, JM Bowman Science 334 (6054), 343-346, 2011	191	2011
Revealing a double-inversion mechanism for the F⁻+CH₃Cl S_N2 reaction I Szabó, G Czakó Nature communications 6 (1), 5972, 2015	162	2015
Influence of the leaving group on the dynamics of a gas-phase S_N2 reaction M Stei, E Carrascosa, MA Kainz, AH Kelkar, J Meyer, I Szabó, G Czakó, ... Nature chemistry 8 (2), 151-156, 2016	146	2016
Accurate ab initio potential energy surface, dynamics, and thermochemistry of the F+ CH4→ HF+ CH3 reaction G Czakó, BC Shepler, BJ Braams, JM Bowman The Journal of chemical physics 130 (8), 2009	139	2009
Theoretical Study of the Validity of the Polanyi Rules for the Late-Barrier Cl + CHD₃ Reaction Z Zhang, Y Zhou, DH Zhang, G Czakó, JM Bowman The Journal of Physical Chemistry Letters 3 (23), 3416-3419, 2012	119	2012
Experimental and theoretical investigations of energy transfer and hydrogen-bond breaking in the water dimer LC Ch’ng, AK Samanta, G Czakó, JM Bowman, H Reisler Journal of the American Chemical Society 134 (37), 15430-15435, 2012	116	2012
CH Stretching Excitation Steers the F Atom to the CD Bond in the F + CHD₃ Reaction G Czakó, JM Bowman Journal of the American Chemical Society 131 (48), 17534-17535, 2009	115	2009
Reaction dynamics of methane with F, O, Cl, and Br on ab initio potential energy surfaces G Czako, JM Bowman The Journal of Physical Chemistry A 118 (16), 2839-2864, 2014	112	2014
Ab-initio-based potential energy surfaces for complex molecules and molecular complexes JM Bowman, BJ Braams, S Carter, C Chen, G Czakó, B Fu, X Huang, ... The Journal of Physical Chemistry Letters 1 (12), 1866-1874, 2010	110	2010
Vibrational energy levels with arbitrary potentials using the Eckart-Watson Hamiltonians and the discrete variable representation E Matyus, G Czako, BT Sutcliffe, AG Csaszar The Journal of chemical physics 127 (8), 2007	110	2007
A practical method to avoid zero-point leak in molecular dynamics calculations: Application to the water dimer G Czako, AL Kaledin, JM Bowman The Journal of chemical physics 132 (16), 2010	102	2010
Mode Selectivity for a “Central” Barrier Reaction: Eight-Dimensional Quantum Studies of the O(³P) + CH₄ → OH + CH₃ Reaction on an Ab Initio Potential Energy … R Liu, M Yang, G Czakó, JM Bowman, J Li, H Guo The Journal of Physical Chemistry Letters 3 (24), 3776-3780, 2012	92	2012
An active database approach to complete rotational–vibrational spectra of small molecules AG Császár, G Czakó, T Furtenbacher, E Mátyus Annual Reports in Computational Chemistry 3, 155-176, 2007	92	2007
Rotational mode specificity in the Cl+ CHD3→ HCl+ CD3 reaction R Liu, F Wang, B Jiang, G Czakó, M Yang, K Liu, H Guo The Journal of chemical physics 141 (7), 2014	89	2014
Dynamics of the O(³P) + CHD₃(v_CH = 0,1) reactions on an accurate ab initio potential energy surface G Czakó, JM Bowman Proceedings of the National Academy of Sciences 109 (21), 7997-8001, 2012	85	2012

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