Zobrazeno 1 - 10
of 167
pro vyhledávání: '"Gábor Czakó"'
Autor:
Cangtao Yin, Gábor Czakó
Publikováno v:
Communications Chemistry, Vol 7, Iss 1, Pp 1-8 (2024)
Abstract Criegee intermediates play an important role in the tropospheric oxidation models through their reactions with atmospheric trace chemicals. We develop a global full-dimensional potential energy surface for the CH2OO + SO2 system and reveal h
Externí odkaz:
https://doaj.org/article/b768edf226cb4adb896ef3878b6deaa4
Publikováno v:
Physical Chemistry Chemical Physics. 25:8891-8902
Proton affinities and gas-phase basicities of amino acid serine are determined using a comprehensive conformational search for the neutral and protonated species and a coupled-cluster-based high-level composite ab initio approach.
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::ee819ebcfaa87ac32ae9f3e4201df43c
https://doi.org/10.1039/d3cp00612c
https://doi.org/10.1039/d3cp00612c
Autor:
Cangtao Yin, Gábor Czakó
Publikováno v:
Physical Chemistry Chemical Physics. 25:9944-9951
We report a detailed quasi-classical trajectory mode-specific dynamics study on a recently-developed high-level spin–orbit-corrected full-dimensional analytical ab initio potential energy surface of the HI + C2H5 two-channel reaction.
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::1bf8ff7d1293944e3625c05d44d7901f
https://doi.org/10.1039/d2cp05993b
https://doi.org/10.1039/d2cp05993b
Publikováno v:
Physical Chemistry Chemical Physics. 25:4005-4014
Dynamics of the OH− + CH3I reaction is studied using a high-level ab initio analytical potential energy surface and the quasi-classical trajectory method allowing direct comparison with crossed-beam experiments.
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::eab7fe746d1d70ec96edbb9a6892b97a
https://doi.org/10.1039/d2cp05553h
https://doi.org/10.1039/d2cp05553h
Autor:
Balázs Gruber, Gábor Czakó
Publikováno v:
Physical Chemistry Chemical Physics. 25:5271-5281
Stationary points along the different H-abstraction pathways of the OH + glycine multi-channel reaction are revealed and characterized by high-level composite ab initio computations.
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::e5e27232788f20efb577d39b5928c9ab
https://doi.org/10.1039/d2cp03049g
https://doi.org/10.1039/d2cp03049g
Publikováno v:
The Journal of Chemical Physics. 158
We have developed a full-dimensional analytical ab initio potential energy surface (PES) for the Cl− + CH3I reaction using the Robosurfer program system. The energy points have been computed using a robust composite method defined as CCSD-F12b + BC
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::41746ec1fee8288fedc63c41396aae42
https://doi.org/10.1063/5.0151259
https://doi.org/10.1063/5.0151259
Publikováno v:
The Journal of Physical Chemistry A. 126:2802-2810
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::f73691d20d58cc0c290c5717c06b77cb
https://doi.org/10.1021/acs.jpca.2c01376
https://doi.org/10.1021/acs.jpca.2c01376
Autor:
Gábor Czakó, Dóra Papp
Publikováno v:
The Journal of Physical Chemistry A. 126:2551-2560
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::299e0f3c6f59965af819329b6f4d338c
https://doi.org/10.1021/acs.jpca.2c01526
https://doi.org/10.1021/acs.jpca.2c01526
Publikováno v:
The Journal of Physical Chemistry A. 126:889-900
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::514d020eb58deef7f35e60611f61f55c
https://doi.org/10.1021/acs.jpca.1c10448
https://doi.org/10.1021/acs.jpca.1c10448
Autor:
Cangtao Yin, Gábor Czakó
Publikováno v:
Physical Chemistry Chemical Physics. 24:29084-29091
We develop a high-level spin–orbit-corrected analytical ab initio potential energy surface and perform quasi-classical trajectory simulations to study the dynamics of the 9-atomic HI + C2H5 → I + C2H6 reaction in full (21) dimensions.
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::4374eb055278c7b828c0bba6a167d325
https://doi.org/10.1039/d2cp04416a
https://doi.org/10.1039/d2cp04416a