دنبال کردن
Gábor Czakó
Gábor Czakó
Associate Professor of Chemistry, University of Szeged
ایمیل تأیید شده در chem.u-szeged.hu - صفحهٔ اصلی
عنوان
نقل شده توسط
نقل شده توسط
سال
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
3122011
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
2572012
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
2452009
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
2242005
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
2162009
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
1952011
Revealing a double-inversion mechanism for the F−+CH3Cl SN2 reaction‏
I Szabó, G Czakó‏
Nature communications 6 (1), 5972, 2015‏
1672015
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
1492016
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
1392009
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
1212012
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
1172012
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
1162009
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
1122014
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
1122010
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
1112007
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
1052010
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
922012
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
922007
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
902014
Accurate ab initio potential energy surface, thermochemistry, and dynamics of the Cl (2P, 2P3/2)+ CH4→ HCl+ CH3 and H+ CH3Cl reactions‏
G Czakó, JM Bowman‏
The Journal of Chemical Physics 136 (4), 2012‏
862012
سیستم در حال حاضر قادر به انجام عملکرد نیست. بعداً دوباره امتحان کنید.
مقاله‌ها 1–20