First-Principles Monte Carlo Simulations of Reaction Equilibria in Compressed Vapors - Wikidata - awgldk - TriplyDB

First-Principles Monte Carlo Simulations of Reaction Equilibria in Compressed Vapors

First-Principles Monte Carlo Simulations of Reaction Equilibria in Compressed Vapors

http://www.wikidata.org/entity/Q28829025

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Efficient Application of Continuous Fractional Component Monte Carlo in the Reaction Ensemble.Understanding the Reactive Adsorption of H2 S and CO2 in Sodium-Exchanged Zeolites.Molecular Simulation of Chemical Reaction Equilibrium by Computationally Efficient Free Energy Minimization

P2860

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P2860

First-Principles Monte Carlo Simulations of Reaction Equilibria in Compressed Vapors

http://www.wikidata.org/entity/Q28829025

description

2016 nî lūn-bûn

@nan

2016 թուականի Յունիսին հրատարակուած գիտական յօդուած

@hyw

2016 թվականի հունիսին հրատարակված գիտական հոդված

@hy

2016年の論文

@ja

2016年論文

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2016年論文

@zh-hant

2016年論文

@zh-hk

2016年論文

@zh-mo

2016年論文

@zh-tw

2016年论文

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name

First-Principles Monte Carlo Simulations of Reaction Equilibria in Compressed Vapors

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First-Principles Monte Carlo Simulations of Reaction Equilibria in Compressed Vapors

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type

label

First-Principles Monte Carlo Simulations of Reaction Equilibria in Compressed Vapors

@ast

First-Principles Monte Carlo Simulations of Reaction Equilibria in Compressed Vapors

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prefLabel

First-Principles Monte Carlo Simulations of Reaction Equilibria in Compressed Vapors

@ast

First-Principles Monte Carlo Simulations of Reaction Equilibria in Compressed Vapors

@en

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ACSCENTSCI.6B00095

P1433

ACS Central Science

P1476

First-Principles Monte Carlo Simulations of Reaction Equilibria in Compressed Vapors

@en

P2093

Chris Knight

http://www.w3.org/2001/XMLSchema#string

I-Feng William Kuo

http://www.w3.org/2001/XMLSchema#string

J Ilja Siepmann

http://www.w3.org/2001/XMLSchema#string

Troy Van Voorhis

http://www.w3.org/2001/XMLSchema#string

P2860

Development of the Colle-Salvetti correlation-energy formula into a functional of the electron density

Density-functional exchange-energy approximation with correct asymptotic behavior

Discovering chemistry with an ab initio nanoreactor.

Gaussian basis sets for accurate calculations on molecular systems in gas and condensed phases.

Miller experiments in atomistic computer simulations.

Classical reactive molecular dynamics implementations: state of the art.

A consistent and accurate ab initio parametrization of density functional dispersion correction (DFT-D) for the 94 elements H-Pu.

Exp6-polar thermodynamics of dense supercritical water.

Properties of reactive oxygen species by quantum Monte Carlo.

Simulating fluid-phase equilibria of water from first principles.

P304

409-415

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scholarly article

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855516

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10.1021/ACSCENTSCI.6B00095

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6

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2

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Joost VandeVondele

Evgenii O Fetisov

P577

2016-06-13T00:00:00Z

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27413785

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4919768

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