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Gábor Czakó
Gábor Czakó
Associate Professor of Chemistry, University of Szeged
chem.u-szeged.hu의 이메일 확인됨 - 홈페이지
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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
3022011
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
2372009
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
2362012
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
2202005
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
2092009
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
1872011
Revealing a double-inversion mechanism for the F+CH3Cl SN2 reaction
I Szabó, G Czakó
Nature communications 6 (1), 5972, 2015
1532015
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
1382009
Influence of the leaving group on the dynamics of a gas-phase SN2 reaction
M Stei, E Carrascosa, MA Kainz, AH Kelkar, J Meyer, I Szabó, G Czakó, ...
Nature chemistry 8 (2), 151-156, 2016
1342016
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
1172012
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
1142012
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
1102009
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
1102007
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
1092014
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
1082010
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
1002010
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
912012
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
872014
Dynamics of the O(3P) + CHD3(vCH = 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
852012
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
842007
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학술자료 1–20