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Discovering chemistry with an ab initio nanoreactor.Electronic structure calculations in arbitrary electrostatic environments.Quantum supercharger library: hyper-parallelism of the Hartree-Fock method.Quantum supercharger library: hyper-parallel integral derivatives algorithms for ab initio QM/MM dynamics.Quantum chemical approach to estimating the thermodynamics of metabolic reactionsUsing the computer to understand the chemistry of conical intersections.Liberation of H2 from (o-C6H4Me)3P-H(+) + (-)H-B(p-C6F4H)3 ion-pair: A transition-state in the minimum energy path versus the transient species in Born-Oppenheimer molecular dynamics.Ab initio molecular dynamics study of hydrogen cleavage by a Lewis base [tBu3P] and a Lewis acid [B(C6F5)3] at the mesoscopic level--dynamics in the solute-solvent molecular clusters.New algorithm for tensor contractions on multi-core CPUs, GPUs, and accelerators enables CCSD and EOM-CCSD calculations with over 1000 basis functions on a single compute node.Description of ground and excited electronic states by ensemble density functional method with extended active space.Car-Parrinello density matrix search with a first principles fictitious electron mass method for electronic wave function optimization.How frustrated Lewis acid/base systems pass through transition-state regions: H2 cleavage by [tBu3P/B(C6F5)3].Binding of CO2 by a Mes2PCH2CH2B(C6F5)2 species: an involvement of the ground state species in a low-energy pathway.VAMPnets for deep learning of molecular kinetics.Iterative stochastic subspace self-consistent field method.Accelerating direct quantum dynamics using graphical processing units.Theory-Based Extension of the Catalyst Scope in the Base-Catalyzed Hydrogenation of Ketones: RCOOH-Catalyzed Hydrogenation of Carbonyl Compounds with H2 Involving a Proton Shuttle.Testing the nature of reaction coordinate describing interaction of H2 with carbonyl carbon, activated by Lewis acid complexation, and the Lewis basic solvent: A Born-Oppenheimer molecular dynamics study with explicit solvent.Non-equilibrium reaction and relaxation dynamics in a strongly interacting explicit solvent: F + CD3CN treated with a parallel multi-state EVB model.Adaptive free energy sampling in multidimensional collective variable space using boxed molecular dynamics.Molecular simulations and visualization: introduction and overview.Pre-selective screening for matrix elements in linear-scaling exact exchange calculations.Fast Shepard interpolation on graphics processing units: potential energy surfaces and dynamics for H + CH4 → H2 + CH3.Carbonyl Activation by Borane Lewis Acid Complexation: Transition States of H2 Splitting at the Activated Carbonyl Carbon Atom in a Lewis Basic Solvent and the Proton-Transfer Dynamics of the Boroalkoxide Intermediate.Efficient methods and practical guidelines for simulating isotope effects.Initial stage of the degradation of three common neonicotinoids: theoretical prediction of charge transfer sites
P2860
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P2860
description
wetenschappelijk artikel
@nl
наукова стаття, опублікована в листопаді 2008
@uk
name
Graphical Processing Units for Quantum Chemistry
@en
Graphical Processing Units for Quantum Chemistry
@nl
type
label
Graphical Processing Units for Quantum Chemistry
@en
Graphical Processing Units for Quantum Chemistry
@nl
prefLabel
Graphical Processing Units for Quantum Chemistry
@en
Graphical Processing Units for Quantum Chemistry
@nl
P356
P1476
Graphical Processing Units for Quantum Chemistry
@en
P2093
Ivan S. Ufimtsev
Todd J. Martínez
P356
10.1109/MCSE.2008.148
P577
2008-11-01T00:00:00Z