Zobrazeno 1 - 10
of 148
pro vyhledávání: '"Joseph E. Subotnik"'
Publikováno v:
Nature Communications, Vol 13, Iss 1, Pp 1-8 (2022)
Hybrid light-matter states formed in the strong light-matter coupling regime can alter the molecular ground-state reactivity. Here, Li et al. computationally demonstrate that pumping a collection of solvent molecules forming hybrid vibrational light-
Externí odkaz:
https://doaj.org/article/b66efd1450ca4af39ad6ec227373b695
Autor:
Yanze Wu, Joseph E. Subotnik
Publikováno v:
Nature Communications, Vol 12, Iss 1, Pp 1-7 (2021)
Spin polarization is at the basis of quantum information and underlies some natural processes, but many aspects still need to be explored. Here, the authors, by quantum mechanical computations, show that even a weak spin-orbit coupling near a conical
Externí odkaz:
https://doaj.org/article/f795427cfcd141fd957f982cf4fa07d4
Publikováno v:
The Journal of Physical Chemistry A. 127:3591-3597
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::45d72a0256b0f3ef41f70d73943ec9b9
https://doi.org/10.1021/acs.jpca.3c00294
https://doi.org/10.1021/acs.jpca.3c00294
Autor:
Hsing-Ta Chen, Junhan Chen, D. Vale Cofer-Shabica, Zeyu Zhou, Vishikh Athavale, Gregory Medders, Maximilian F. S. J. Menger, Joseph E. Subotnik, Zuxin Jin
Publikováno v:
Journal of Chemical Theory and Computation, 18(6), 3296-3307. AMER CHEMICAL SOC
We present an efficient set of methods for propagating excited-state dynamics involving a large number of configuration interaction singles (CIS) or Tamm-Dancoff approximation (TDA) single-reference excited states. Specifically, (i) following Head-Go
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::b1bb05cd8323a2212de59955b476a749
https://doi.org/10.1021/acs.jctc.1c01304
https://doi.org/10.1021/acs.jctc.1c01304
Autor:
D. Vale Cofer-Shabica, Maximilian F. S. J. Menger, Qi Ou, Yihan Shao, Joseph E. Subotnik, Shirin Faraji
Publikováno v:
Journal of Chemical Theory and Computation, 18(8), 4601-4614. AMER CHEMICAL SOC
The accurate description of large molecular systems in complex environments remains an ongoing challenge for the field of computational chemistry. This problem is even more pronounced for photo-induced processes, as multiple excited electronic states
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::91eddd1cad23073e1764e3b72aac71fd
https://research.rug.nl/en/publications/4b2f3338-839c-4364-8bcc-d1c6ff1cfcdd
https://research.rug.nl/en/publications/4b2f3338-839c-4364-8bcc-d1c6ff1cfcdd
Nuclear Berry curvature effects emerge from electronic spin degeneracy and canlead to non-trivial spin-dependent (nonadiabatic) nuclear dynamics. However, such effects are completely neglected in all current mixed quantum-classical methods such as fe
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::caa3eb9c9a8469c002e229ac3b37abe5
http://arxiv.org/abs/2206.15406
http://arxiv.org/abs/2206.15406
Publikováno v:
The Journal of Chemical Physics. 156
We investigate a spin-boson inspired model of electron transfer, where the diabatic coupling is given by a position-dependent phase, eiWx. We consider both equilibrium and nonequilibrium initial conditions. We show that, for this model, all equilibri
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::185b4ddc9be1db7e0d244fa34e06afca
https://doi.org/10.1063/5.0086554
https://doi.org/10.1063/5.0086554
Publikováno v:
The Journal of Physical Chemistry C. 125:2884-2899
We analyze a model problem representing a multi-electronic molecule sitting on a metal surface. Working with a reduced configuration interaction Hamiltonian, we show that one can extract very accurate ground state wavefunctions as compared with the n
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::7020c6f4e905358d522e38a2367a2140
https://doi.org/10.1021/acs.jpcc.0c08750
https://doi.org/10.1021/acs.jpcc.0c08750
Publikováno v:
Proc Natl Acad Sci U S A
We simulate vibrational strong coupling (VSC) and vibrational ultrastrong coupling (V-USC) for liquid water with classical molecular dynamics simulations. When the cavity modes are resonantly coupled to the O−H stretch mode of liquid water, the inf
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::75c76c6acfede2eeaca93f70c154f243
https://doi.org/10.1073/pnas.2009272117
https://doi.org/10.1073/pnas.2009272117
A quantum simulation of vibrational strong coupling (VSC) in the collective regime via thermostatted ring-polymer molecular dynamics (TRPMD) is reported. For a collection of liquid-phase water molecules resonantly coupled to a single lossless cavity
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::133ead86dfb3bd08a7c9aae004b91c36
http://arxiv.org/abs/2203.03001
http://arxiv.org/abs/2203.03001