Zobrazeno 1 - 10
of 14
pro vyhledávání: '"Laura C, Dzugan"'
Publikováno v:
The Journal of Physical Chemistry A. 125:7185-7197
An approach for evaluating spectra from ground state probability amplitudes (GSPA) obtained from diffusion Monte Carlo (DMC) simulations is extended to improve the description of excited state energies and allow for coupling among vibrational excited
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::27d2a9d404216de682444b1fde195e0d
https://doi.org/10.1021/acs.jpca.1c05025
https://doi.org/10.1021/acs.jpca.1c05025
Publikováno v:
The journal of physical chemistry. A. 125(33)
An approach for evaluating spectra from ground state probability amplitudes (GSPA) obtained from diffusion Monte Carlo (DMC) simulations is extended to improve the description of excited state energies and allow for coupling among vibrational excited
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=pmid________::a62bea78521f95e4003922bd052d5abc
https://pubmed.ncbi.nlm.nih.gov/34433268
https://pubmed.ncbi.nlm.nih.gov/34433268
Publikováno v:
Faraday Discussions. 212:443-466
Couplings involving large amplitude vibrations in H+(H2O)n (n = 1–4) are explored using several theoretical approaches. These include harmonic treatments, analysis of harmonically coupled anharmonic oscillator (HCAO) models of the OH stretching vib
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::bfde3a27da42fbe7d7c1af80bec74897
https://doi.org/10.1039/c8fd00120k
https://doi.org/10.1039/c8fd00120k
Publikováno v:
The Journal of Physical Chemistry A. 121:9262-9274
The yield of vibrationally excited OH fragments resulting from the vibrationally mediated photodissociation of methyl hydroperoxide (CH3OOH) excited in the vicinity of its 2νOH and 3νOH stretching overtones is compared with that resulting from exci
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::d44e1f73387fb085f1b4a2a9cea227d3
https://doi.org/10.1021/acs.jpca.7b09778
https://doi.org/10.1021/acs.jpca.7b09778
Autor:
Joseph A. Fournier, Knut R. Asmis, Matias Ruben Fagiani, Laura C. Dzugan, Harald Knorke, Mark A. Johnson, Anne B. McCoy, Tuguldur T. Odbadrakh, Kenneth D. Jordan, Conrad T. Wolke
Publikováno v:
Science. 354:1131-1135
The Grotthuss mechanism explains the anomalously high proton mobility in water as a sequence of proton transfers along a hydrogen-bonded (H-bonded) network. However, the vibrational spectroscopic signatures of this process are masked by the diffuse n
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::4707b4e9adbdfcb03939061703c57991
https://doi.org/10.1126/science.aaf8425
https://doi.org/10.1126/science.aaf8425
Publikováno v:
Faraday discussions. 212
Couplings involving large amplitude vibrations in H+(H2O)n (n = 1-4) are explored using several theoretical approaches. These include harmonic treatments, analysis of harmonically coupled anharmonic oscillator (HCAO) models of the OH stretching vibra
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=pmid________::6352bb2cfda619f791948c8a9e6d4a18
https://pubmed.ncbi.nlm.nih.gov/30307461
https://pubmed.ncbi.nlm.nih.gov/30307461
Publikováno v:
The journal of physical chemistry. A. 122(21)
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=pmid________::769b264663469297debe0a0d54820fa5
https://pubmed.ncbi.nlm.nih.gov/29172536
https://pubmed.ncbi.nlm.nih.gov/29172536
Publikováno v:
The journal of physical chemistry. A. 121(48)
The yield of vibrationally excited OH fragments resulting from the vibrationally mediated photodissociation of methyl hydroperoxide (CH
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=pmid________::e2d06dbe17e3eee1754d36e247e26142
https://pubmed.ncbi.nlm.nih.gov/29770695
https://pubmed.ncbi.nlm.nih.gov/29770695
Publikováno v:
Proceedings of the 71st International Symposium on Molecular Spectroscopy.
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::4565c1b51bae5b6ede75640e7477ed5c
https://doi.org/10.15278/isms.2016.rj03
https://doi.org/10.15278/isms.2016.rj03
Publikováno v:
The Journal of Physical Chemistry A. 122:4909-4909
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::a9df0c9fc03a1402f8e3723e2603756c
https://doi.org/10.1021/acs.jpca.8b04048
https://doi.org/10.1021/acs.jpca.8b04048