Zobrazeno 1 - 10
of 42
pro vyhledávání: '"Daniel G. A. Smith"'
Autor:
Abigail Dommer, Lorenzo Casalino, Fiona Kearns, Mia Rosenfeld, Nicholas Wauer, Surl-Hee Ahn, John Russo, Sofia Oliveira, Clare Morris, Anthony Bogetti, Anda Trifan, Alexander Brace, Terra Sztain, Austin Clyde, Heng Ma, Chakra Chennubhotla, Hyungro Lee, Matteo Turilli, Syma Khalid, Teresa Tamayo-Mendoza, Matthew Welborn, Anders Christensen, Daniel G. A. Smith, Zhuoran Qiao, Sai Krishna Sirumalla, Michael O’Connor, Frederick Manby, Anima Anandkumar, David Hardy, James Phillips, Abraham Stern, Josh Romero, David Clark, Mitchell Dorrell, Tom Maiden, Lei Huang, John McCalpin, Christopher Woods, Alan Gray, Matt Williams, Bryan Barker, Harinda Rajapaksha, Richard Pitts, Tom Gibbs, John Stone, Daniel Zuckerman, Adrian Mulholland, Thomas Miller, Shantenu Jha, Arvind Ramanathan, Lillian Chong, Rommie Amaro
Publikováno v:
bioRxiv
article-version (status) pre
article-version (number) 1
article-version (status) pre
article-version (number) 1
We seek to completely revise current models of airborne transmission of respiratory viruses by providing never-before-seen atomic-level views of the SARS-CoV-2 virus within a respiratory aerosol. Our work dramatically extends the capabilities of mult
Autor:
Daniel G. A. Smith
Publikováno v:
Transportation Research Record: Journal of the Transportation Research Board. 2675:1222-1235
Analysis of automatic identification system (AIS) vessel call records can greatly improve our understanding of container vessel dwell times when coupled with information on port volumes and vessel schedules. Port productivity discussions often use ve
Publikováno v:
Molecular Pharmaceutics. 18:1293-1304
Nicotine vaccine was considered a promising therapy against smoking addiction. The level of immune response that a nicotine vaccine can induce is pivotal to its efficacy. In this study, Toll-like receptor 9 agonists, namely, CpG ODN 1555 and CpG ODN
Autor:
Daniel G. W. Smith
Publikováno v:
Medieval Mystical Theology. 28:97-115
In recent years the field of disability theology has seen a turn towards more productive dialogue with voices from the wider theological tradition, a dialogue which, until recently, has been obstru...
Autor:
Doaa Altarawy, Justin M. Turney, Boyi Zhang, Adam S. Abbott, Henry F. Schaefer, Daniel G. A. Smith
Publikováno v:
Journal of Chemical Theory and Computation. 15:4386-4398
We introduce a free and open-source software package (PES-Learn) which largely automates the process of producing high-quality machine learning models of molecular potential energy surfaces (PESs). PES-Learn incorporates a generalized framework for p
Autor:
Daniel G. W. Smith
Publikováno v:
Anglican Theological Review. 101:493-512
Autor:
Daniel G. A. Smith, John D. Chodera, David L. Mobley, Josh Fass, Lee-Ping Wang, Christopher I. Bayly, Chaya D. Stern
Accurate molecular mechanics force fields for small molecules are essential for predicting protein-ligand binding affinities in drug discovery and understanding the biophysics of biomolecular systems. Torsion potentials derived from quantum chemical
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::1792f1f58a661051542d40894d7e0602
https://doi.org/10.1101/2020.08.27.270934
https://doi.org/10.1101/2020.08.27.270934
Autor:
Matthew Welborn, Logan Ward, Levi N. Naden, Doaa Altarawy, Lori A. Burns, T. Daniel Crawford, Benjamin P. Pritchard, Sam Ellis, Daniel G. A. Smith
Publikováno v:
WIREs Computational Molecular Science. 11
The Molecular Sciences Software Institute's (MolSSI) Quantum Chemistry Archive (QCArchive) project is an umbrella name that covers both a central server hosted by MolSSI for community data and the Python-based software infrastructure that powers auto
Autor:
Thomas Ruh, M. Lüders, William P. Huhn, Arash A. Mostofi, Alan O'Cais, Emine Kucukbenli, David Lopez-Duran, Volker Blum, Nick Rübner Papior, Yingzhou Li, Alfio Lazzaro, Micael J. T. Oliveira, Luigi Genovese, Yann Pouillon, Mike C. Payne, Stephan Mohr, Pablo López-Tarifa, Alberto García, Dominic J. Tildesley, Fabiano Corsetti, Marc Torrent, Georg Huhs, Víctor M. García-Suárez, Alin M. Elena, Nicolas Tancogne-Dejean, Miguel A. L. Marques, Damien Caliste, José M. Soler, Victor Yu, David A. Strubbe, Ask Hjorth Larsen, Sebastian Kokott, Daniel G. A. Smith, Emilio Artacho, Stefano de Gironcoli, Irina V. Lebedeva, J. Minár
Publikováno v:
The Journal of chemical physics, vol 153, iss 2
The Journal of Chemical Physics
Oliveira, M J T, Papior, N, Pouillon, Y, Blum, V, Artacho, E, Caliste, D, Corsetti, F, de Gironcoli, S, Elena, A M, García, A, García-Suárez, V M, Genovese, L, Huhn, W P, Huhs, G, Kokott, S, Küçükbenli, E, Larsen, A H, Lazzaro, A, Lebedeva, I V, Li, Y, López-Durán, D, López-Tarifa, P, Lüders, M, Marques, M A L, Minar, J, Mohr, S, Mostofi, A A, O'Cais, A, Payne, M C, Ruh, T, Smith, D G A, Soler, J M, Strubbe, D A, Tancogne-Dejean, N, Tildesley, D, Torrent, M & Yu, V W Z 2020, ' The CECAM electronic structure library and the modular software development paradigm ', The Journal of Chemical Physics, vol. 153, no. 2, 024117 . https://doi.org/10.1063/5.0012901
UPCommons. Portal del coneixement obert de la UPC
Universitat Politècnica de Catalunya (UPC)
The Journal of chemical physics 153 (2020). doi:10.1063/5.0012901
info:cnr-pdr/source/autori:Oliveira, Micael J. T.; Papior, Nick; Pouillon, Yann; Blum, Volker; Artacho, Emilio; Caliste, Damien; Corsetti, Fabiano; de Gironcoli, Stefano; Elena, Alin M.; Garcia, Alberto; Garcia-Suarez, Victor M.; Genovese, Luigi; Huhn, William P.; Huhs, Georg; Kokott, Sebastian; Kucukbenli, Emine; Larsen, Ask H.; Lazzaro, Alfio; Lebedeva, Irina, V; Li, Yingzhou; Lopez-Duran, David; Lopez-Tarifa, Pablo; Lueders, Martin; Marques, Miguel A. L.; Minar, Jan; Mohr, Stephan; Mostofi, Arash A.; O'Cais, Alan; Payne, Mike C.; Ruh, Thomas; Smith, Daniel G. A.; Soler, Jose M.; Strubbe, David A.; Tancogne-Dejean, Nicolas; Tildesley, Dominic; Torrent, Marc; Yu, Victor Wen-zhe/titolo:The CECAM electronic structure library and the modular software development paradigm/doi:10.1063%2F5.0012901/rivista:The Journal of chemical physics/anno:2020/pagina_da:/pagina_a:/intervallo_pagine:/volume:153
Digital.CSIC. Repositorio Institucional del CSIC
instname
The journal of chemical physics 153(2), 024117-(2020). doi:10.1063/5.0012901
The Journal of Chemical Physics
Oliveira, M J T, Papior, N, Pouillon, Y, Blum, V, Artacho, E, Caliste, D, Corsetti, F, de Gironcoli, S, Elena, A M, García, A, García-Suárez, V M, Genovese, L, Huhn, W P, Huhs, G, Kokott, S, Küçükbenli, E, Larsen, A H, Lazzaro, A, Lebedeva, I V, Li, Y, López-Durán, D, López-Tarifa, P, Lüders, M, Marques, M A L, Minar, J, Mohr, S, Mostofi, A A, O'Cais, A, Payne, M C, Ruh, T, Smith, D G A, Soler, J M, Strubbe, D A, Tancogne-Dejean, N, Tildesley, D, Torrent, M & Yu, V W Z 2020, ' The CECAM electronic structure library and the modular software development paradigm ', The Journal of Chemical Physics, vol. 153, no. 2, 024117 . https://doi.org/10.1063/5.0012901
UPCommons. Portal del coneixement obert de la UPC
Universitat Politècnica de Catalunya (UPC)
The Journal of chemical physics 153 (2020). doi:10.1063/5.0012901
info:cnr-pdr/source/autori:Oliveira, Micael J. T.; Papior, Nick; Pouillon, Yann; Blum, Volker; Artacho, Emilio; Caliste, Damien; Corsetti, Fabiano; de Gironcoli, Stefano; Elena, Alin M.; Garcia, Alberto; Garcia-Suarez, Victor M.; Genovese, Luigi; Huhn, William P.; Huhs, Georg; Kokott, Sebastian; Kucukbenli, Emine; Larsen, Ask H.; Lazzaro, Alfio; Lebedeva, Irina, V; Li, Yingzhou; Lopez-Duran, David; Lopez-Tarifa, Pablo; Lueders, Martin; Marques, Miguel A. L.; Minar, Jan; Mohr, Stephan; Mostofi, Arash A.; O'Cais, Alan; Payne, Mike C.; Ruh, Thomas; Smith, Daniel G. A.; Soler, Jose M.; Strubbe, David A.; Tancogne-Dejean, Nicolas; Tildesley, Dominic; Torrent, Marc; Yu, Victor Wen-zhe/titolo:The CECAM electronic structure library and the modular software development paradigm/doi:10.1063%2F5.0012901/rivista:The Journal of chemical physics/anno:2020/pagina_da:/pagina_a:/intervallo_pagine:/volume:153
Digital.CSIC. Repositorio Institucional del CSIC
instname
The journal of chemical physics 153(2), 024117-(2020). doi:10.1063/5.0012901
First-principles electronic structure calculations are now accessible to a very large community of users across many disciplines, thanks to many successful software packages, some of which are described in this special issue. The traditional coding p
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::9635265d7c0d656f7a77c98f694a2339
https://escholarship.org/uc/item/7m5193tm
https://escholarship.org/uc/item/7m5193tm
Autor:
Bernard R. Brooks, Robert A. Shaw, Uğur Bozkaya, Holger Kruse, C. David Sherrill, Francesco A. Evangelista, Konrad Patkowski, Susi Lehtola, A. Eugene DePrince, Zachary L. Glick, Maximilian Scheurer, Lori A. Burns, Matthew C. Schieber, T. Daniel Crawford, Peter Kraus, Justin M. Turney, Rollin A. King, Jonathon P. Misiewicz, Dominic A. Sirianni, Ashutosh Kumar, Yi Xie, Alexander Yu. Sokolov, Jonathan M. Waldrop, Jeffrey B. Schriber, Edward G. Hohenstein, Andrew C. Simmonett, Daniel G. A. Smith, Robert M. Parrish, Joseph Senan O’Brien, Henry F. Schaefer, Raimondas Galvelis, Roberto Di Remigio, Asem Alenaizan, Andrew M. James, Benjamin P. Pritchard
Publikováno v:
J Chem Phys
Psi4 is a free and open-source ab initio electronic structure program providing Hartree–Fock, density functional theory, many-body perturbation theory, configuration interaction, density cumulant theory, symmetry-adapted perturbation theory, and co
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::22e4072a26698e2bfbeb8fcbfc3247b2
https://europepmc.org/articles/PMC7228781/
https://europepmc.org/articles/PMC7228781/