Zobrazeno 1 - 10
of 287
pro vyhledávání: '"David R Yarkony"'
The concept of adiabatic electronic potential-energy surfaces, defined by the Born-Oppenheimer approximation, is fundamental to our thinking about chemical processes. Recent computational as well as experimental studies have produced ample evidence t
It is widely recognized nowadays that conical intersections of molecular potential-energy surfaces play a key mechanistic role in the spectroscopy of polyatomic molecules, photochemistry and chemical kinetics. This invaluable book presents a systemat
Autor:
David R. Yarkony
Publikováno v:
Springer Handbook of Atomic, Molecular, and Optical Physics ISBN: 9783030738921
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::4e3c3431ecac83b0b03c3ab794915936
https://doi.org/10.1007/978-3-030-73893-8_33
https://doi.org/10.1007/978-3-030-73893-8_33
Publikováno v:
Nature Chemistry
The Born–Oppenheimer approximation, assuming separable nuclear and electronic motion, is widely adopted for characterizing chemical reactions in a single electronic state. However, the breakdown of the Born–Oppenheimer approximation is omnipresen
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::943f9463b470b696e56da15f7a006614
http://europepmc.org/articles/PMC8440216
http://europepmc.org/articles/PMC8440216
Autor:
Shanyu, Han, Bin, Zhao, Riccardo, Conte, Christopher L, Malbon, Joel M, Bowman, David R, Yarkony, Hua, Guo
Publikováno v:
The journal of physical chemistry. A. 126(39)
The nonadiabatic dynamics of the reactive quenching channel of the OH(
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=pmid________::aaecb13e6b0658cf2be361ed2b1470ce
https://pubmed.ncbi.nlm.nih.gov/36137233
https://pubmed.ncbi.nlm.nih.gov/36137233
Autor:
Shanyu Han, Markus Schröder, Fabien Gatti, Hans-Dieter Meyer, David Lauvergnat, David R. Yarkony, Hua Guo
Publikováno v:
Journal of chemical theory and computation. 18(8)
Conventional quantum mechanical characterization of photodissociation dynamics is restricted by steep scaling laws with respect to the dimensionality of the system. In this work, we examine the applicability of the multi-configurational time-dependen
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::d8f01ef6c83b2da02c428d89acc73a68
https://pubmed.ncbi.nlm.nih.gov/35839299
https://pubmed.ncbi.nlm.nih.gov/35839299
Publikováno v:
Journal of Chemical Theory and Computation. 17:4157-4168
In our recent work, a diabatic Hamiltonian that couples the S0 and S1 states of formaldehyde was constructed using a robust fitting-and-diabatizing procedure with artificial neural networks, which is capable of representing adiabatic energies, energy
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::4bce43c2e050389231d570a3db5d6a16
https://doi.org/10.1021/acs.jctc.1c00370
https://doi.org/10.1021/acs.jctc.1c00370
Publikováno v:
Physical Chemistry Chemical Physics. 23:24962-24983
Nonadiabatic dynamics, which goes beyond the Born-Oppenheimer approximation, has increasingly been shown to play an important role in chemical processes, particularly those involving electronically excited states. Understanding multistate dynamics re
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::d79dcaa5be1c943f9c7056d6adbbaaf8
https://doi.org/10.1039/d1cp03008f
https://doi.org/10.1039/d1cp03008f
Publikováno v:
Physical chemistry chemical physics : PCCP. 24(24)
We simulate the photodissociation of NH
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=pmid________::7dca97b71c1756df52e7c6f3b07c71fc
https://pubmed.ncbi.nlm.nih.gov/35696936
https://pubmed.ncbi.nlm.nih.gov/35696936
Publikováno v:
The Journal of Physical Chemistry A. 124:10132-10142
A neural network based quasi-diabatic potential energy matrix Hd that describes the photodissociation of formaldehyde involving the two lowest singlet states S0 and S1 is constructed. It has strict complete nuclear permutation inversion symmetry enco
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::b4b907ec0b0e60e042dbbe90c66c6e97
https://doi.org/10.1021/acs.jpca.0c08948
https://doi.org/10.1021/acs.jpca.0c08948