About: General atomic and molecular electronic structure system

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description	article (en) ലേഖനം (ml) wetenschappelijk artikel (nl) наукова стаття, опублікована в листопаді 1993 (uk) im November 1993 veröffentlichter wissenschaftlicher Artikel (de)
publication date	wds:Q56017006-87DB4D5B-D03D-4416-81BE-B8FA1A7B6EE9
publication date	1993-11-01 00:00:00Z (xsd:dateTime)
author name string	wds:Q56017006-27A8E570-3D10-488E-A1C3-CF8BC5EC569C wds:Q56017006-30DB8BB2-6F70-462B-A465-0B1562CA1DF4 wds:Q56017006-59EF7006-07FA-4A13-8DE9-40DF2AA27A9C wds:Q56017006-67641445-1608-4C36-8910-883FB158721D wds:Q56017006-A2F6ED13-B0F5-438A-A8FF-9C5A86FA6200 wds:Q56017006-A53237F1-EEAD-4DE0-AB65-53FDB3AF9B1D wds:Q56017006-A60CCC00-A9CC-4F4E-8839-5604CB167E30 wds:Q56017006-CAADC5EC-45BF-45DE-BDAB-2480EFF7E647 wds:Q56017006-CB5160A0-EC28-41BB-9C13-0BD2117F2020 wds:Q56017006-FBD31AB4-EA9B-49E2-8190-F839706AFD96
OpenCitations bibliographic resource ID	wds:Q56017006-a85d213c-4a81-cacd-3bd3-283d6237072a
OpenCitations bibliographic resource ID	https://w3id.org/oc/corpus/br/1489503
author name string	Michel Dupuis Nikita Matsunaga Mark S. Gordon Shujun Su Kim K. Baldridge Jerry A. Boatz Kiet A. Nguyen Shiro Koseki Michael W. Schmidt John A. Montgomery
OpenCitations bibliographic resource ID	1489503
rdfs:label	General atomic and molecular electronic structure system (en) General atomic and molecular electronic structure system (nl)
skos:prefLabel	General atomic and molecular electronic structure system (en) General atomic and molecular electronic structure system (nl)
name	General atomic and molecular electronic structure system (en) General atomic and molecular electronic structure system (nl)
author	wds:Q56017006-40957e9f-408b-0844-f4c9-95c833373685 wds:Q56017006-4BA9B5C7-6AD0-4224-AB23-F3A4BB7E962B wds:Q56017006-F26FE046-3A2C-43C4-8FCF-C4EFA119ED93
author	Theresa L. Windus Jan H. Jensen Stephen T. Elbert
title	wds:Q56017006-D584754E-8DFF-43D6-9A9C-806EFB9CC9EB
title	General atomic and molecular electronic structure system (en)
page(s)	wds:Q56017006-6101EC10-34C4-41E0-B372-A0D035B54CFC
page(s)	1347-1363
instance of	wds:Q56017006-7BFF9345-1850-4656-A960-4A676249EF68
instance of	scholarly article
main subject	wds:Q56017006-3C5EF2EF-9133-45F5-90B0-3B4B029D111B wds:Q56017006-6255DF45-974F-43AF-8C23-1183FAED3FAA
main subject	computational mathematics general chemistry
DBLP publication ID	wds:Q56017006-BB8F837F-9914-492C-B082-9C0694B955A5
DBLP publication ID	https://dblp.org/rec/journals/jcc/SchmidtBBEGJKMN93
DBLP publication ID	journals/jcc/SchmidtBBEGJKMN93
published in	wds:Q56017006-CE9F546E-969D-4EA0-BDF4-2A0907D4DE20
published in	Journal of Computational Chemistry
issue	wds:Q56017006-F0103ED4-2FEE-4EA0-BB94-8D0B0BCDFB5E
volume	wds:Q56017006-7A8C5A5B-46D7-467C-9206-5273CD06C77F
issue	11
volume	14
DOI	wds:Q56017006-1EE65154-5DDF-4198-8747-CA4358CEED88
DOI	http://dx.doi.org/10.1002/JCC.540141112
DOI	10.1002/JCC.540141112
ResearchGate publication ID	wds:Q56017006-9B936772-B198-46D8-86B1-62CA9BD5956B
ResearchGate publication ID	230601956
is about of	https://www.wikidata.org/wiki/Special:EntityData/Q56017006
is cites work of	Benzophenone O-glycosides from Hypericum elegans Protein-induced photophysical changes to the amyloid indicator dye thioflavin T The physical basis of nucleic acid base stacking in water CHIMERA: a software tool for reaction rate calculations and kinetics and thermodynamics analysis The mechanism of pentabromopseudilin inhibition of myosin motor activity The application of molecular modelling to the interpretation of inverse gas chromatography data The changes in surface energetics with relative humidity of carbamazepine and paracetamol as measured by inverse gas chromatography Interpretation of the differences in the surface energetics of two optical forms of mannitol by inverse gas chromatography and molecular modelling Theoretical prediction of rare gas inserted hydronium ions: HRgOH2(+). Theoretical investigation of rare gas hydride cations: HRgN2+ (Rg=He, Ar, Kr, and Xe). Prediction of a neutral noble gas compound in the triplet state Mechanism of the myosin catalyzed hydrolysis of ATP as rationalized by molecular modeling Correlation of electronic structures of three cyclic dipeptides with their photoemission spectra. Thermodynamics of gaseous barium cerate studied by Knudsen effusion mass spectrometry Thermodynamic study of gaseous vanadium phosphates by high-temperature mass spectrometry. APUAMA: a software tool for reaction rate calculations KiSThelP: a program to predict thermodynamic properties and rate constants from quantum chemistry results Spectral analysis of the DNA targeting bisalkylaminoanthraquinone DRAQ5 in intact living cells Ab initio investigation of potential energy curves of the 23 electronic states of IBr correlating to neutral (2)P atoms Transformations in plasma membranes of cancerous cells and resulting consequences for cation insertion studied with molecular dynamics The electronic states of rhenium bipyridyl electrocatalysts for CO2 reduction as revealed by X-ray absorption spectroscopy and computational quantum chemistry Mercury Is a Transition Metal: The First Experimental Evidence for HgF4 Ab initio calculation of proton-coupled electron transfer rates using the external-potential representation: a ubiquinol complex in solution. Femtosecond degenerate four-wave mixing of carbon disulfide: high-accuracy rotational constants Structural investigations of N-methylformamide-water mixtures at various concentrations H-Bonding network in fully deuterated N-methylformamide-water mixtures as studied by neutron scattering. Complementarity to X-ray study Optimal control of ultrafast laser driven many-electron dynamics in a polyatomic molecule: N-methyl-6-quinolone Time-dependent configuration-interaction calculations of laser-pulse-driven many-electron dynamics: controlled dipole switching in lithium cyanide Time-dependent approach to electronically excited states of molecules with the multiconfiguration time-dependent Hartree-Fock method. Advances in methods and algorithms in a modern quantum chemistry program package. Generalized hybrid-orbital method for combining density functional theory with molecular mechanicals CHARMMing: a new, flexible web portal for CHARMM.

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