Zobrazeno 1 - 9
of 9
pro vyhledávání: '"Ellen Mulvihill"'
Autor:
Yuchen Wang, Ellen Mulvihill, Zixuan Hu, Ningyi Lyu, Saurabh Shivpuje, Yudan Liu, Micheline B. Soley, Eitan Geva, Victor S. Batista, Sabre Kais
Publikováno v:
Journal of Chemical Theory and Computation.
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::501ff755a318deb53caa5fa995984239
https://doi.org/10.1021/acs.jctc.3c00316
https://doi.org/10.1021/acs.jctc.3c00316
Autor:
Eitan Geva, Ellen Mulvihill
Publikováno v:
The Journal of Physical Chemistry B. 125:9834-9852
The generalized quantum master equation (GQME) provides a powerful framework for simulating electronic energy, charge, and coherence transfer dynamics in molecular systems. Within this framework, the effect of the nuclear degrees of freedom on the ti
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::b29cb4ba2c56fb5a22a97324151babce
https://doi.org/10.1021/acs.jpcb.1c05719
https://doi.org/10.1021/acs.jpcb.1c05719
The generalized quantum master equation (GQME) approach provides a rigorous framework for deriving the exact equation of motion for any subset of electronic reduced density matrix elements (e.g., the diagonal elements). In the context of electronic d
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::7b66488bfee384c190deb5adfb85d928
http://arxiv.org/abs/2208.14273
http://arxiv.org/abs/2208.14273
Autor:
Eitan Geva, Alexander Schubert, Ellen Mulvihill, Barry D. Dunietz, Kristina M. Lenn, Xing Gao
Publikováno v:
The Journal of chemical physics. 154(20)
The generalized quantum master equation (GQME) provides a general and formally exact framework for simulating the reduced dynamics of open quantum systems. The recently introduced modified approach to the GQME (M-GQME) corresponds to a specific imple
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::f95c25abd4d61c4af8828506e8a1f12a
https://pubmed.ncbi.nlm.nih.gov/34241158
https://pubmed.ncbi.nlm.nih.gov/34241158
Publikováno v:
Journal of chemical theory and computation. 16(7)
In this work, we investigate the ability of different quasiclassical mapping Hamiltonian methods to simulate the dynamics of electronic transitions through conical intersections. The analysis is carried out within the framework of the linear vibronic
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::f984cc8d355af62c5e5b07916a694d8c
https://pubmed.ncbi.nlm.nih.gov/32421321
https://pubmed.ncbi.nlm.nih.gov/32421321
Autor:
Ellen Mulvihill, Eitan Geva
Publikováno v:
The Journal of Chemical Physics. 156:044119
We describe a general-purpose framework for formulating the dynamics of any subset of electronic reduced density matrix elements in terms of a formally exact generalized quantum master equation (GQME). Within this framework, the effect of coupling to
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::a89610b6e4fd5feed9e0474234f331ee
https://doi.org/10.1063/5.0078040
https://doi.org/10.1063/5.0078040
Autor:
Blair A. Winograd, Kyle L. Williams, Michael Lenard, Alicia Rae Welden, Mina Jafari, Amy C. Gottfried, Heidi P. Hendrickson, Ellen Mulvihill, Eitan Geva
Publikováno v:
Journal of Chemical Education. 94:1896-1903
In this paper, we report on the implementation of a novel compute-to-learn pedagogy, which is based upon the theories of situated cognition and meaningful learning. The compute-to-learn pedagogy is designed to simulate an authentic research experienc
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::a4a4dc72fc14890d9bb900132dbc6c7b
https://doi.org/10.1021/acs.jchemed.7b00032
https://doi.org/10.1021/acs.jchemed.7b00032
Publikováno v:
The Journal of chemical physics. 150(3)
We present a modified approach for simulating electronically nonadiabatic dynamics based on the Nakajima-Zwanzig generalized quantum master equation (GQME). The modified approach utilizes the fact that the Nakajima-Zwanzig formalism does not require
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::cad34f1d544e0a18e247c84dd0eab0f8
https://pubmed.ncbi.nlm.nih.gov/30660163
https://pubmed.ncbi.nlm.nih.gov/30660163
Publikováno v:
The Journal of Chemical Physics. 151:074103
The generalized quantum master equation (GQME) provides a powerful framework for simulating electronically nonadiabatic molecular dynamics. Within this framework, the effect of the nuclear degrees of freedom on the time evolution of the electronic re
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::66f9e18c9224f6cb9c2548c9cf25cc9f
https://doi.org/10.1063/1.5110891
https://doi.org/10.1063/1.5110891