About: NWChem: A comprehensive and scalable open-source solution for large scale molecular simulations

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description	article (en) ലേഖനം (ml) wetenschappelijk artikel (nl) наукова стаття, опублікована у вересні 2010 (uk) im September 2010 veröffentlichter wissenschaftlicher Artikel (de)
publication date	wds:Q56485185-32B6FBD1-B455-4235-BA3F-3D5294E47213
publication date	2010-09-01 00:00:00Z (xsd:dateTime)
author name string	wds:Q56485185-6A380A34-D2F9-4674-8064-F8A950359847 wds:Q56485185-6F39CDFC-73FE-46A7-8D1A-E61C3AF945F4 wds:Q56485185-766C1086-3DC4-4586-BFC5-B29B5F1DCA6A wds:Q56485185-974DA507-A340-47B1-9AE4-222861CB9224 wds:Q56485185-98DC4B00-99A2-4097-A9FB-3A24D3EF00F0 wds:Q56485185-BE28B0AF-C59B-4E06-AE37-7AF5362B4DDD wds:Q56485185-C5121E9A-D2BD-4078-892E-C2712FF08E71 wds:Q56485185-F479D622-BB2D-4144-96B7-E7ADD572E203 wds:Q56485185-FFAF8513-77E8-4322-B105-18F91EC45EE5
author name string	D. Wang K. Kowalski T.P. Straatsma W.A. de Jong J. Nieplocha E.J. Bylaska H.J.J. Van Dam M. Valiev N. Govind
rdfs:label	NWChem: A comprehensive and scalable open-source solution for large scale molecular simulations (en) NWChem: A comprehensive and scalable open-source solution for large scale molecular simulations (nl)
skos:prefLabel	NWChem: A comprehensive and scalable open-source solution for large scale molecular simulations (en) NWChem: A comprehensive and scalable open-source solution for large scale molecular simulations (nl)
name	NWChem: A comprehensive and scalable open-source solution for large scale molecular simulations (en) NWChem: A comprehensive and scalable open-source solution for large scale molecular simulations (nl)
author	wds:Q56485185-14F368E9-4B65-4309-B877-ED47966D5D51 wds:Q56485185-C7357E37-C772-41A8-9FCD-523DCFAE05CC
author	Theresa L. Windus Edoardo Aprà
title	wds:Q56485185-DB0A8EFE-7557-41BE-ADD9-4316E69A23D0
title	NWChem: A comprehensive and scalable open-source solution for large scale molecular simulations (en)
page(s)	wds:Q56485185-2CB32657-BF8A-45EB-8AF9-657C9F63581D
page(s)	1477-1489
instance of	wds:Q56485185-A1A3D887-7526-40CB-834C-141517B761E3
instance of	scholarly article
main subject	wds:Q56485185-BAF0E04D-1B97-464E-8308-3F3825085155
main subject	open-source software
DBLP publication ID	wds:Q56485185-B10F430A-13FA-4A9E-92BB-C165C147DD75
DBLP publication ID	https://dblp.org/rec/journals/cphysics/ValievBGKSDWNAWd10
DBLP publication ID	journals/cphysics/ValievBGKSDWNAWd10
published in	wds:Q56485185-A9998BE2-89DE-4B1D-A028-827186D689F5
published in	Computer Physics Communications
issue	wds:Q56485185-8533CDF9-7830-4BFB-A9E1-0A16FB76D85C
volume	wds:Q56485185-855E4D06-5C56-4FFF-AD4F-FCFE0E151C58
issue	9
volume	181
DOI	wds:Q56485185-AC7D6CB5-FD27-41E1-BAE8-180A31BD929E
DOI	http://dx.doi.org/10.1016/J.CPC.2010.04.018
DOI	10.1016/J.CPC.2010.04.018
maintained by WikiProject	wds:Q56485185-4839094D-266F-4F3F-8C94-22DA39B95A95
maintained by WikiProject	WikiProject Mathematics
zbMATH Open document ID	wds:Q56485185-7D747324-FE9E-4C13-931B-568506C70FAD
zbMATH Open document ID	1216.81179
is about of	https://www.wikidata.org/wiki/Special:EntityData/Q56485185
is cites work of	Calculating standard reduction potentials of [4Fe-4S] proteins Enhancing glycan isomer separations with metal ions and positive and negative polarity ion mobility spectrometry-mass spectrometry analyses Nanosolvation-induced stabilization of a protonated peptide dimer isolated in the gas phase. KiSThelP: a program to predict thermodynamic properties and rate constants from quantum chemistry results Nanomechanics of cation-π interactions in aqueous solution. Advances in molecular quantum chemistry contained in the Q-Chem 4 program package Energy decomposition analysis approaches and their evaluation on prototypical protein-drug interaction patterns Long-range charge transport in single G-quadruplex DNA molecules. Observation of an all-boron fullerene. Data model, dictionaries, and desiderata for biomolecular simulation data indexing and sharing An extensible interface for QM/MM molecular dynamics simulations with AMBER. Extending molecular simulation time scales: Parallel in time integrations for high-level quantum chemistry and complex force representations Avogadro: an advanced semantic chemical editor, visualization, and analysis platform Mechanism of proteolysis in matrix metalloproteinase-2 revealed by QM/MM modeling A new time-dependent density-functional method for molecular plasmonics: Formalism, implementation, and the Au144(SH)60case study Tunable electrical conductivity in metal-organic framework thin-film devices From data to analysis: linking NWChem and Avogadro with the syntax and semantics of Chemical Markup Language A variational method for density functional theory calculations on metallic systems with thousands of atoms The Quixote project: Collaborative and Open Quantum Chemistry data management in the Internet age Adsorption and molecular siting of CO2, water, and other gases in the superhydrophobic, flexible pores of FMOF-1 from experiment and simulation Insights into the binding mode of curcumin to MD-2: studies from molecular docking, molecular dynamics simulations and experimental assessments Investigating the impact of Asp181 point mutations on interactions between PTP1B and phosphotyrosine substrate Optimal geometries and harmonic vibrational frequencies of the global minima of water clusters (H2O)n, n = 2-6, and several hexamer local minima at the CCSD(T) level of theory Performance studies on distributed virtual screening Quantum origins of molecular recognition and olfaction in Drosophila. Bonds or not bonds? Pancake bonding in 1,2,3,5-dithiadiazolyl and 1,2,3,5-diselenadiazolyl radical dimers and their derivatives. Antioxidant properties of phenolic Schiff bases: structure-activity relationship and mechanism of action. Dynamical second-order Bethe-Salpeter equation kernel: a method for electronic excitation beyond the adiabatic approximation. Impact of the amino acid sequence on the conformation of side chain lactam-bridged octapeptides Core and valence excitations in resonant X-ray spectroscopy using restricted excitation window time-dependent density functional theory Caution is required in interpretation of mutations in the voltage sensing domain of voltage gated channels as evidence for gating mechanisms Pulay forces from localized orbitals optimized in situ using a psinc basis set. Watching energy transfer in metalloporphyrin heterodimers using stimulated X-ray Raman spectroscopy Angle-dependent strong-field molecular ionization rates with tuned range-separated time-dependent density functional theory Theoretical electrical conductivity of hydrogen-bonded benzamide-derived molecules and single DNA bases A joint photoelectron spectroscopy and theoretical study on the electronic structure of UCl5- and UCl5. Bonding trends across the series of tricarbonato-actinyl anions [(AnO2)(CO3)3]4- (An = U-Cm): the plutonium turn. Photoelectron spectroscopy and theoretical studies of gaseous uranium hexachlorides in different oxidation states: UCl6 (q-) (q = 0-2). Probing the electronic structures of low oxidation-state uranium fluoride molecules UF(x)- (x = 2-4).

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