High performance computational chemistry: An overview of NWChem a distributed parallel application
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Characterization of member of DUF1888 protein family, self-cleaving and self-assembling endopeptidase.Comparative hazard analysis and toxicological modeling of diverse nanomaterials using the embryonic zebrafish (EZ) metric of toxicityThe energy computation paradox and ab initio protein foldingNMR, DFT and luminescence studies of the complexation of Al(III) with 8-hydroxyquinoline-5-sulfonate.High-level ab initio calculations for the four low-lying families of minima of (H2O)20. II. Spectroscopic signatures of the dodecahedron, fused cubes, face-sharing pentagonal prisms, and edge-sharing pentagonal prisms hydrogen bonding networks.Structures and encapsulation motifs of functional molecules probed by laser spectroscopic and theoretical methods.Multiresolution quantum chemistry: basic theory and initial applications.Exploring binding properties of agonists interacting with a δ-opioid receptor.The lowest energy states of the group-IIIA-group-VA heteronuclear diatomics: BN, BP, AlN, and AlP from full configuration interaction calculations.Three-Dimensional Assignment of the Structures of Atomic Clusters: an Example of Au8M (M=Si, Ge, Sn) Anion Clusters.Supramolecular polymerization of a prebiotic nucleoside provides insights into the creation of sequence-controlled polymersOxygen tolerance of an in silico-designed bioinspired hydrogen-evolving catalyst in water.Origin of Substituent Effects in Edge-to-Face Aryl-Aryl Interactions.A first-principles theoretical approach to heterogeneous nanocatalysis.Full-electron calculation of effective electronic couplings and excitation energies of charge transfer states: Application to hole transfer in DNA pi-stacksVariable denticity in carboxylate binding to the uranyl coordination complexes.Exploiting the spatial locality of electron correlation within the parametric two-electron reduced-density-matrix method.CO chemisorption on the surfaces of the golden cages.Bis(oxazolinyl)phenylborane: a Lewis acid-containing ligand for methide abstraction-based coordination to aluminum(III).Density-based energy decomposition analysis for intermolecular interactions with variationally determined intermediate state energies.Collision-induced dissociation mechanisms of [Li(uracil)]+.Proton conductivity of SO3 H-functionalized benzene-periodic mesoporous organosilica.An efficient matrix-matrix multiplication based antisymmetric tensor contraction engine for general order coupled cluster.Substrate-mediated proton relay mechanism for the religation reaction in topoisomerase II.Image states at the interface with a dipolar organic semiconductor.Spins on a curved surface: an Fe(III)14 ferracalixarene.Simulation studies of the Cl- + CH3I SN2 nucleophilic substitution reaction: comparison with ion imaging experiments.Components for integral evaluation in quantum chemistry.Reappraisal of cis effect in 1,2-dihaloethenes: an improved virtual orbital multireference approach.An investigation of secondary ion yield enhancement using Bin2+ (n=1,3,5) primary ions.Enhancement of the transverse conductance in DNA nucleotides.The spectroscopic signature of the "all-surface" to "internally solvated" structural transition in water clusters in the n = 17-21 size regime.Post-transition state dynamics and product energy partitioning following thermal excitation of the F⋯HCH2CN transition state: Disagreement with experiment.Water Dynamics and Proton-Transport Mechanisms of Nafion 117/Phosphotungstic Acid Composite Membrane: A Molecular Dynamics Study.Intense fluorescence of Au20.Study of electronic structure and dynamics of interacting free radicals influenced by water.Evaluation of the influence of amino acid composition on the propensity for collision-induced dissociation of model peptides using molecular dynamics simulations.Computational characterization of reaction intermediates in the photocycle of the sensory domain of the AppA blue light photoreceptor.Mid-infrared vibrational spectra of discrete acetone-ligated cerium hydroxide cations.The dilemma of CrIIINiII exchange interactions: ferromagnetism versus antiferromagnetism.
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High performance computational chemistry: An overview of NWChem a distributed parallel application
description
article
@en
im Juni 2000 veröffentlichter wissenschaftlicher Artikel
@de
wetenschappelijk artikel
@nl
наукова стаття, опублікована в червні 2000
@uk
ലേഖനം
@ml
name
High performance computational ...... stributed parallel application
@en
High performance computational ...... stributed parallel application
@nl
type
label
High performance computational ...... stributed parallel application
@en
High performance computational ...... stributed parallel application
@nl
prefLabel
High performance computational ...... stributed parallel application
@en
High performance computational ...... stributed parallel application
@nl
P2093
P1476
High performance computational ...... stributed parallel application
@en
P2093
Adrian T. Wong
David E. Bernholdt
Eric J. Bylaska
George I. Fann
Jarek Nieplocha
Jeffrey A. Nichols
Michel Dupuis
Ricky A. Kendall
Robert J. Harrison
P304
P356
10.1016/S0010-4655(00)00065-5
P50
P577
2000-06-01T00:00:00Z