NWChem: A comprehensive and scalable open-source solution for large scale molecular simulations
about
Determination of the Absolute Configurations of Chiral Drugs Using Chiroptical SpectroscopyCrystal Structure of CYP106A2 in Substrate-Free and Substrate-Bound FormMulti-level meta-workflows: new concept for regularly occurring tasks in quantum chemistryBridging experiment and theory: a template for unifying NMR data and electronic structure calculationsMechanism of proteolysis in matrix metalloproteinase-2 revealed by QM/MM modelingTunable electrical conductivity in metal-organic framework thin-film devicesFlavonoids in Microheterogeneous Media, Relationship between Their Relative Location and Their Reactivity towards Singlet OxygenAntioxidant Properties of Kynurenines: Density Functional Theory CalculationsDevelopment of an informatics infrastructure for data exchange of biomolecular simulations: Architecture, data models and ontologyLow Molecular Weight Norbornadiene Derivatives for Molecular Solar-Thermal Energy StorageDeep learning for computational chemistry.Watching energy transfer in metalloporphyrin heterodimers using stimulated X-ray Raman spectroscopyTime-, frequency-, and wavevector-resolved x-ray diffraction from single moleculesData model, dictionaries, and desiderata for biomolecular simulation data indexing and sharing.Chemically-bound xenon in fibrous silica.Quantum chemical modeling of rhodopsin mutants displaying switchable colors.NMR absolute shielding scale and nuclear magnetic dipole moment of (207)Pb.Chemically activated formation of organic acids in reactions of the Criegee intermediate with aldehydes and ketones.The formation of [M-H]+ ions in N-alkyl-substituted thieno[3,4-c]-pyrrole-4,6-dione derivatives during atmospheric pressure photoionization mass spectrometry.Straightforward access to mono- and bis-cycloplatinated helicenes that display circularly polarized phosphorescence using crystallization resolution methods.Adsorption and molecular siting of CO2, water, and other gases in the superhydrophobic, flexible pores of FMOF-1 from experiment and simulation.Enhancing glycan isomer separations with metal ions and positive and negative polarity ion mobility spectrometry-mass spectrometry analyses.Improved parameterization of interatomic potentials for rare gas dimers with density-based energy decomposition analysis.Targeted radionuclide therapy with astatine-211: Oxidative dehalogenation of astatobenzoate conjugates.An extensible interface for QM/MM molecular dynamics simulations with AMBER.Electronic π-to-π* Excitations of Rhodamine Dyes Exhibit a Time-Dependent Kohn-Sham Theory "Cyanine Problem"Imaging dynamic fingerprints of competing E2 and SN2 reactionsPerformance studies on distributed virtual screening.PyADF--a scripting framework for multiscale quantum chemistry.Understanding Excitation Energy Transfer in Metalloporphyrin Heterodimers with Different Linkers, Bonding Structures and Geometries through Stimulated X-Ray Raman SpectroscopyAerobic damage to [FeFe]-hydrogenases: activation barriers for the chemical attachment of O2.Combining dissociative ionization pump-probe spectroscopy and ab initio calculations to interpret dynamics and control through conical intersections.A joint photoelectron spectroscopy and theoretical study on the electronic structure of UCl5- and UCl5.The Nature of Bonding between Argon and Mixed Gold-Silver Trimers.Identifying sequence determinants of reduction potentials of metalloproteins.Extending molecular simulation time scales: Parallel in time integrations for high-level quantum chemistry and complex force representations.Caution is required in interpretation of mutations in the voltage sensing domain of voltage gated channels as evidence for gating mechanismsLIBEFP: A new parallel implementation of the effective fragment potential method as a portable software library.Universal tight binding model for chemical reactions in solution and at surfaces. I. Organic molecules.Anion recognition by uranyl-salophen derivatives as probed by infrared multiple photon dissociation spectroscopy and ab initio modeling.
P2860
Q26741241-81AD6EF1-D2E2-448B-B205-B710F2B96CAEQ27704000-7A7F5055-A28B-44E0-8686-C44CD0F4D6C6Q27902345-F9204E38-70B1-47EE-AE73-EAE6CDA1B9ECQ27902357-4EAABA3E-CF8D-4F1A-8500-6ECC0BA29E5EQ28264373-49872372-8E8E-4AF5-8278-0FBD24A80D5EQ28303412-9D65C189-DFC0-47B3-8F89-36A331D48907Q28548541-EF61761D-4710-48DB-B2B9-647BD9A6132AQ28553594-494F2EA1-D5E5-4813-92D8-C760059C2B9BQ28606604-A74908FA-B7C0-4701-8E44-9A0E179AB0AFQ28822147-203E8020-45C9-482D-A2BF-1E8D330036E5Q30399624-61BAEEDD-E0D6-4A6D-8A82-1B07793CBC37Q30547344-38A59BEF-A34D-4140-8C27-65A7D8C94A18Q30579325-0723DDF0-9B89-4B06-8C13-6137F79DE37FQ30746483-C8237E2D-F729-4F9A-99E2-085915C397A1Q30816353-16276BBE-4A5B-40AC-8E4E-9D8F8201A480Q31064541-E80CC351-D229-434D-8800-8503D287765BQ31105809-C6E29FF5-811E-4B66-A0F4-610FC5A9B952Q33458948-22EDEFE5-3567-4E3C-B220-5335CAEE56D1Q33463097-52193186-5551-4C81-A4D6-C8D4900E29D3Q33632020-C23CB6D7-9A52-4F04-AF11-08026B9D6B8DQ33693034-FFBADE48-6361-4C67-A73A-95842968DEF6Q33698046-B51A0FA6-27B7-435E-B68E-4841AAF70FE1Q33722335-B0466366-AD01-423C-8E42-42470529A67FQ33746975-0046B8F8-3464-4254-95E2-74B688369810Q33779702-94E09716-ADB6-4217-B4F9-DB0B0D32E249Q33809983-686F4998-773C-4375-88B4-2EE7B2B71741Q33822302-BBA77549-8754-4B3D-B5B8-B71985A841B2Q33850998-F9B64549-66B4-4355-9AF1-39C1AA00EE3DQ33889644-032ACB22-596F-4919-9D2D-2BC3C0F26A0CQ33898955-6F359E43-8E33-42EF-904E-35B869D6249AQ34083234-26A9674B-8FA6-477E-871E-81BAE0A5BE49Q34209080-9BD844AB-FB79-4C0F-9334-1F06D8FEE8F1Q34357519-72E55139-089B-40AE-9E99-377B8FB15F89Q34486651-49EC1946-57A8-475E-89F1-9C57D9B69F36Q34729588-3B630A6E-D579-494B-A483-A9FEA60577A1Q34966274-299034B2-B84B-4809-8318-BE89F743ABAFQ35016639-BC2EC00F-1320-4E36-BA08-21D35216ABF2Q35026169-0B265860-E5CB-41AA-ADC8-4D304A0741B0Q35217419-64ACB00E-96B8-4999-80AC-4058BA49767EQ35220081-699740D1-E7F4-412C-9341-E22509D827C6
P2860
NWChem: A comprehensive and scalable open-source solution for large scale molecular simulations
description
article
@en
im September 2010 veröffentlichter wissenschaftlicher Artikel
@de
wetenschappelijk artikel
@nl
наукова стаття, опублікована у вересні 2010
@uk
ലേഖനം
@ml
name
NWChem: A comprehensive and sc ...... ge scale molecular simulations
@en
NWChem: A comprehensive and sc ...... ge scale molecular simulations
@nl
type
label
NWChem: A comprehensive and sc ...... ge scale molecular simulations
@en
NWChem: A comprehensive and sc ...... ge scale molecular simulations
@nl
prefLabel
NWChem: A comprehensive and sc ...... ge scale molecular simulations
@en
NWChem: A comprehensive and sc ...... ge scale molecular simulations
@nl
P2093
P1476
NWChem: A comprehensive and sc ...... ge scale molecular simulations
@en
P2093
E.J. Bylaska
H.J.J. Van Dam
J. Nieplocha
K. Kowalski
T.L. Windus
T.P. Straatsma
W.A. de Jong
P304
P356
10.1016/J.CPC.2010.04.018
P50
P577
2010-09-01T00:00:00Z