Zobrazeno 1 - 10
of 26
pro vyhledávání: '"Justin J. Talbot"'
Autor:
Claudius Hoberg, Justin J. Talbot, James Shee, Thorsten Ockelmann, Debasish Das Mahanta, Fabio Novelli, Martin Head-Gordon, Martina Havenith
Publikováno v:
Chemical Science. 14:4048-4058
Photo-induced excited-state proton transfer (ESPT) reactions are of central importance in many biological and chemical processes. Based on the results of a joint study using optical pump THz probe (OPTP) spectroscopy and molecular dynamics simulation
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::510efff8e2aaa325b515fa350be3eb4e
https://doi.org/10.1039/d2sc07126f
https://doi.org/10.1039/d2sc07126f
Publikováno v:
Physical Chemistry Chemical Physics. 24:4820-4831
Wave packet dynamics and the symmetric quasi-classical approach are employed to study the nonadiabatic dynamics of gas phase sodium hydride.
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::798b3fe6995b13ebc0fd532b458bbada
https://doi.org/10.1039/d1cp04090a
https://doi.org/10.1039/d1cp04090a
Publikováno v:
Molecular Physics.
The primary computational challenge when simulating nonadiabatic ab initio molecular dynamics is the unfavorable compute costs of electronic structure calculations with molecular size. Simple electronic structure theories, like time-dependent density
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::0a3df1b119ae5cd4b74150bcb0ba08fe
https://doi.org/10.1080/00268976.2022.2153761
https://doi.org/10.1080/00268976.2022.2153761
Publikováno v:
Journal of Chemical Theory and Computation. 17:4675-4685
The ab initio molecular dynamics (AIMD) method provides a computational route for the real-time simulation of reactive chemistry. An often-overlooked capability of this approach is the opportunity to examine the electronic evolution of a chemical sys
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::1a7d19c216e9f2f6d5caf3ea33a6b384
https://doi.org/10.1021/acs.jctc.1c00553
https://doi.org/10.1021/acs.jctc.1c00553
Autor:
Anne B. McCoy, Justin J. Talbot, Meng Huang, Nan Yang, Mark A. Johnson, Ryan P. Steele, Chinh H. Duong
Publikováno v:
The Journal of Physical Chemistry A. 124:2991-3001
The gas-phase vibrational spectrum of the isolated iodide–water cluster ion (I–·H2O), first reported in 1996, presents one of the most difficult, long-standing spectroscopic puzzles involving ion m...
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::c5d008895351006bbd6a1e6e2792fef3
https://doi.org/10.1021/acs.jpca.0c00853
https://doi.org/10.1021/acs.jpca.0c00853
Sodium hydride (NaH) in the gas phase presents a seemingly simple electronic structure making it a potentially tractable system for the detailed investigation of nonadiabatic molecular dynamics from both computational and experimental standpoints. Th
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::6f3b7ac54e3a89da667f82a7d7c924a0
https://doi.org/10.26434/chemrxiv-2021-88fxw
https://doi.org/10.26434/chemrxiv-2021-88fxw
Sodium hydride (NaH) in the gas phase presents a seemingly simple electronic structure making it a potentially tractable system for the detailed investigation of nonadiabatic molecular dynamics from both computational and experimental standpoints. Th
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::9737476b464b133ab0a7273874a2eb18
https://doi.org/10.33774/chemrxiv-2021-88fxw
https://doi.org/10.33774/chemrxiv-2021-88fxw
Publikováno v:
Journal of chemical theory and computation. 17(8)
The ab initio molecular dynamics (AIMD) method provides a computational route for the real-time simulation of reactive chemistry. An often-overlooked capability of this approach is the opportunity to examine the electronic evolution of a chemical sys
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=pmid________::e4a19b258b02da08eed4a32c9676b88e
https://pubmed.ncbi.nlm.nih.gov/34323487
https://pubmed.ncbi.nlm.nih.gov/34323487
Publikováno v:
The Journal of chemical physics. 153(4)
A quantitative description of the interactions between ions and water is key to characterizing the role played by ions in mediating fundamental processes that take place in aqueous environments. At the molecular level, vibrational spectroscopy provid
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=pmid________::e8513ced61c63d8046777fc0f738996b
https://pubmed.ncbi.nlm.nih.gov/32752679
https://pubmed.ncbi.nlm.nih.gov/32752679
Publikováno v:
Physical Chemistry Chemical Physics. 18:27450-27459
The cation dimer of water and hydrogen sulfide, [(H2O)(H2S)]+, serves as a fundamental model for the oxidation chemistry of H2S. The known oxidative metabolism of H2S by biological species in sulfur-rich environments has motivated the study of the in
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::291b31be1d0da19e2b60a0d43fdcad70
https://doi.org/10.1039/c6cp05299a
https://doi.org/10.1039/c6cp05299a