Zobrazeno 1 - 10
of 160
pro vyhledávání: '"David E. Manolopoulos"'
Autor:
Yair Litman, Irene Burghardt, Simone Sturniolo, Marko Melander, Joseph E. Lawrence, Mariana Rossi, Stuart C. Althorpe, William Barford, Maximilian A. C. Saller, Sharon Hammes-Schiffer, Callum Bungey, Garth Jones, Craig C. Martens, George Trenins, Addison Schile, Ken Sakaushi, Soumya Ghosh, Aaron Kelly, Tobias Grünbaum, Scott Habershon, Animesh Datta, Graham A. Worth, Reinhard J. Maurer, Samuele Giannini, Ksenia Komarova, Sam Hay, Jochen Blumberger, Srinivasan S. Iyengar, Jonathan R. Mannouch, David E. Manolopoulos
Publikováno v:
Faraday Discussions. 221:564-581
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::37bff1b8cb265a8fb7002298e49a1514
https://doi.org/10.1039/c9fd90077b
https://doi.org/10.1039/c9fd90077b
Machine learning frameworks based on correlations of interatomic positions begin with a discretized description of the density of other atoms in the neighborhood of each atom in the system. Symmetry considerations support the use of spherical harmoni
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::ebe6d4448af8d26a4b8fa05bf4799ccb
Autor:
Michele Ceriotti, Lasse Jensen, David E. Manolopoulos, Todd Martinez, David R. Reichman, Francesco Sciortino, C. David Sherrill, Qiang Shi, Carlos Vega, Lai-Sheng Wang, Emily A. Weiss, Xiaoyang Zhu, Jenny Stein, Tianquan Lian
Publikováno v:
The Journal of Chemical Physics. 158:060401
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::d693d29dcf1d34a1b9d84b01ef91562c
https://doi.org/10.1063/5.0143234
https://doi.org/10.1063/5.0143234
Autor:
Angelos Michaelides, Michele Ceriotti, David E. Manolopoulos, Todd J. Martínez, C. David Sherrill
Publikováno v:
The Journal of chemical physics. 155(1)
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::51aa4c86ad5f0fbdcf3e9884f21c7de8
https://pubmed.ncbi.nlm.nih.gov/34241402
https://pubmed.ncbi.nlm.nih.gov/34241402
Autor:
Ondrej Marsalek, Gareth A. Tribello, Venkat Kapil, Igor Poltavsky, David M. Wilkins, Alexandre Tkatchenko, Benjamin A. Helfrecht, Jelle Wieme, Veronique Van Speybroeck, Thomas D. Kühne, Robert H. Meißner, Wei Fang, Clémence Corminboeuf, David E. Manolopoulos, Thomas E. Markland, Michele Ceriotti, Alice Cuzzocrea, Steven Vandenbrande, Jan Kessler, Bingqing Cheng, Yair Litman, Mariana Rossi, Thomas Spura, Riccardo Petraglia, Sébastien P. Bienvenue, Jeremy O. Richardson, Przemysław Juda
Publikováno v:
Computer Physics Communications
Kapil, V, Rossi, M, Marsalek, O, Petraglia, R, Litman, Y, Spura, T, Cheng, B, Cuzzocrea, A, Meißner, R H, Wilkins, D M, Helfrecht, B A, Juda, P, Bienvenue, S P, Fang, W, Kessler, J, Poltavsky, I, Vandenbrande, S, Wieme, J, Corminboeuf, C, Kühne, T D, Manolopoulos, D E, Markland, T E, Richardson, J O, Tkatchenko, A, Tribello, G A, Van Speybroeck, V & Ceriotti, M 2018, ' i-PI 2.0: A Universal Force Engine for Advanced Molecular Simulations ', Computer Physics Communications . https://doi.org/10.1016/j.cpc.2018.09.020
ResearcherID
Computer Physics Communications, 236
COMPUTER PHYSICS COMMUNICATIONS
Kapil, V, Rossi, M, Marsalek, O, Petraglia, R, Litman, Y, Spura, T, Cheng, B, Cuzzocrea, A, Meißner, R H, Wilkins, D M, Helfrecht, B A, Juda, P, Bienvenue, S P, Fang, W, Kessler, J, Poltavsky, I, Vandenbrande, S, Wieme, J, Corminboeuf, C, Kühne, T D, Manolopoulos, D E, Markland, T E, Richardson, J O, Tkatchenko, A, Tribello, G A, Van Speybroeck, V & Ceriotti, M 2018, ' i-PI 2.0: A Universal Force Engine for Advanced Molecular Simulations ', Computer Physics Communications . https://doi.org/10.1016/j.cpc.2018.09.020
ResearcherID
Computer Physics Communications, 236
COMPUTER PHYSICS COMMUNICATIONS
Progress in the atomic-scale modeling of matter over the past decade has been tremendous. This progress has been brought about by improvements in methods for evaluating interatomic forces that work by either solving the electronic structure problem e
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::ab5e4a9c4580ddf4e2b38e1622e3a304
https://doi.org/10.1016/j.cpc.2018.09.020
https://doi.org/10.1016/j.cpc.2018.09.020
We present a simple method for the calculation of reaction rates in the Fermi golden-rule limit, which accurately captures the effects of tunnelling and zero-point energy. The method is based on a modification of the recently proposed golden-rule qua
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::2e3f06244f8cafcd496849c25268521c
https://doi.org/10.1063/5.0022535
https://doi.org/10.1063/5.0022535
Publikováno v:
The Journal of chemical physics. 153(15)
We revisit the well-known aqueous ferrous-ferric electron transfer reaction in order to address recent suggestions that nuclear tunnelling can lead to significant deviation from the linear response assumption inherent in the Marcus picture of electro
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::f2496502c404add31e44247cb196a9fb
https://pubmed.ncbi.nlm.nih.gov/33092373
https://pubmed.ncbi.nlm.nih.gov/33092373
Radical pair recombination reactions are known to be sensitive to extremely weak magnetic fields, and can therefore be said to function as molecular magnetoreceptors. The classic example is a carotenoid-porphyrin-fullerene (C+PF-) radical pair that h
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::bb671bb71ad8ea0e0990f6961c8e3634
Publikováno v:
The Journal of Chemical Physics. 155:231101
We describe a fast implementation of the quasi-centroid molecular dynamics (QCMD) method in which the quasi-centroid potential of mean force is approximated as a separable correction to the classical interaction potential. This correction is obtained
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::4f80a6694414ec3b767756e90ffaa5d8
https://doi.org/10.1063/5.0076704
https://doi.org/10.1063/5.0076704
Autor:
Francesco Segatta, Yair Litman, Thomas P. Fay, Susannah Bourne Worster, Manel Mondelo-Martell, Soumya Ghosh, Craig C. Martens, Joseph E. Lawrence, David A. W. Hutchinson, Arend G. Dijkstra, Addison Schile, William Barford, P. J. Hore, Antonios M. Alvertis, Tobias Grünbaum, Alex R. Jones, Jonathan R. Mannouch, Javier Segarra-Martí, David E. Manolopoulos, Irene Burghardt, Gregory D. Scholes, Ken Sakaushi, Jérémie Léonard, David Picconi, Srinivasan S. Iyengar, Animesh Datta, Maximilian A. C. Saller, Dave Plant, Alessandro Troisi, Scott Habershon, Graham A. Worth, Garth A. Jones, Ksenia Komarova
Publikováno v:
Faraday discussions. 221
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::c9004a49a221ea00a4d12da8e83753d5
https://pubmed.ncbi.nlm.nih.gov/31793613
https://pubmed.ncbi.nlm.nih.gov/31793613