Zobrazeno 1 - 10
of 131
pro vyhledávání: '"Frederick R. Manby"'
Publikováno v:
Proceedings of the National Academy of Sciences. 120
Highly concentrated solutions of chlorophyll display rapid fluorescence quenching. The same devastating energy loss is not seen in photosynthetic light-harvesting antenna complexes, despite the need for chromophores to be in close proximity to facili
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::0158db57504ad06a3084a8795be96eea
https://doi.org/10.1073/pnas.2210811120
https://doi.org/10.1073/pnas.2210811120
Autor:
Uliana Mordovina, Callum Bungey, Heiko Appel, Peter J. Knowles, Angel Rubio, Frederick R. Manby
Publikováno v:
Physical Review Research, Vol 2, Iss 2, p 023262 (2020)
We develop coupled-cluster theory for systems of electrons strongly coupled to photons, providing a promising theoretical tool in polaritonic chemistry with a perspective of application to all types of fermion-boson coupled systems. We show benchmark
Externí odkaz:
https://doaj.org/article/e86d90cc5c8749d7b5c68c27b565d6c9
Autor:
Xinglong Zhang, Simon J. Bennie, Marc W. van der Kamp, David R. Glowacki, Frederick R. Manby, Adrian J. Mulholland
Publikováno v:
Royal Society Open Science, Vol 5, Iss 2 (2018)
The action of fluoroacetate as a broad-spectrum mammalian pesticide depends on the ‘lethal synthesis’ of fluorocitrate by citrate synthase, through a subtle enantioselective enolization of fluoroacetyl-coenzyme A. In this work, we demonstrate how
Externí odkaz:
https://doaj.org/article/81251584de704aba936d34c5844a54c7
Autor:
Zhuoran Qiao, Anders S. Christensen, Matthew Welborn, Frederick R. Manby, Anima Anandkumar, Thomas F. Miller
Publikováno v:
Proceedings of the National Academy of Sciences. 119
Predicting electronic energies, densities, and related chemical properties can facilitate the discovery of novel catalysts, medicines, and battery materials. However, existing machine learning techniques are challenged by the scarcity of training dat
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::f38901ded88ca91c050a1d6f553ca69c
https://doi.org/10.1073/pnas.2205221119
https://doi.org/10.1073/pnas.2205221119
We present a new computational framework to describe polaritons, which treats photons and electrons on the same footing using coupled-cluster theory. As a proof of concept, we study the coupling between the first electronically excited state of carbo
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::1182a8ba689908243183ab80b9c089b1
Autor:
Zhuoran Qiao, Anders S. Christensen, Matthew Welborn, Frederick R. Manby, Animashree Anandkumar, Thomas F. Miller III
Source data for the manuscript "Informing geometric deep learning with electronic interactions to accelerate quantum chemistry"; The SDC21 training dataset; Neural network code and evaluation examples. Version 2 note: The license is updated. Typos in
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::05caeb51a292befb8432ca2ec9fe1699
Publikováno v:
Williams, Z M, Wiles, T C & Manby, F R 2020, ' Accurate Hybrid Density Functionals with UW12 Correlation ', Journal of Chemical Theory and Computation, vol. (2020) . https://doi.org/10.1021/acs.jctc.0c00442
In previous work, we suggested a single-parameter hybrid functional containing a novel correlation contribution based on the Unsöld approximation, UW12. This model resembles the explicitly correlated part of MP2-F12 theory and can be written as an e
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::cc29668b9e78cd229e39b1ba1c993cac
https://doi.org/10.1021/acs.jctc.0c00442
https://doi.org/10.1021/acs.jctc.0c00442
Autor:
James Joseph Lawniczak, Saleh Riahi, Thomas F. Miller, Leanne D. Chen, Frederick R. Manby, Sukrit Mukhopadhyay, Peter J. Bygrave, Feizhi Ding
Publikováno v:
Journal of Chemical Theory and Computation. 16:4226-4237
Decreasing the wall-clock time of quantum mechanics/molecular mechanics (QM/MM) calculations without sacrificing accuracy is a crucial prerequisite for widespread simulation of solution-phase dynamical processes. In this work, we demonstrate the use
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::e604c49da619851531b9d675e3830f5e
https://doi.org/10.1021/acs.jctc.0c00169
https://doi.org/10.1021/acs.jctc.0c00169
Publikováno v:
The Journal of Chemical Physics. 158:024107
Efficient energy transport in photosynthetic antenna is a long-standing source of inspiration for artificial light harvesting materials. However, characterizing the excited states of the constituent chromophores poses a considerable challenge to main
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::7665711920052a1394474eb60cac2761
https://doi.org/10.1063/5.0132417
https://doi.org/10.1063/5.0132417
Autor:
Frederick R. Manby, Zack Williams
In a previous paper we presented a new hybrid functional B-LYP-osUW12-D3(BJ) containing the Unsöld-w12 (UW12) hybrid correlation model. In this paper we present a new 15-parameter range-separated hybrid density functional using a power series expans
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::f14174e7db161e4e4ec238b563f81ab6
https://doi.org/10.33774/chemrxiv-2021-tnw0w
https://doi.org/10.33774/chemrxiv-2021-tnw0w