Accurate barrier heights using diffusion Monte Carlo.

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Accurate barrier heights using diffusion Monte Carlo.

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2017 nî lūn-bûn

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2017年の論文

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2017年論文

@yue

2017年論文

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2017年論文

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2017年論文

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2017年論文

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2017年论文

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Accurate barrier heights using diffusion Monte Carlo.

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Accurate barrier heights using diffusion Monte Carlo.

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Accurate barrier heights using diffusion Monte Carlo.

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P1476

Accurate barrier heights using diffusion Monte Carlo.

@en

P2093

Brian Busemeyer

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

Kittithat Krongchon

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

Lucas K Wagner

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

P2860

Generalized Gradient Approximation Made Simple

Quantum Monte Carlo simulations of solids

The DBH24/08 Database and Its Use to Assess Electronic Structure Model Chemistries for Chemical Reaction Barrier Heights.

Hexagonal boron nitride and water interaction parameters.

Doubly hybrid density functional for accurate descriptions of nonbond interactions, thermochemistry, and thermochemical kinetics

Reaction pathways by quantum Monte Carlo: insight on the torsion barrier of 1,3-butadiene, and the conrotatory ring opening of cyclobutene

Quantum Monte Carlo Methods Describe Noncovalent Interactions with Subchemical Accuracy.

Barrier Heights in Quantum Monte Carlo with Linear-Scaling Generalized-Valence-Bond Wave Functions.

Molecular Properties by Quantum Monte Carlo: An Investigation on the Role of the Wave Function Ansatz and the Basis Set in the Water Molecule.

Toward accurate reaction energetics for molecular line growth at surface: Quantum Monte Carlo and density functional theory calculations.

P304

124129

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scholarly article

P356

10.1063/1.4979059

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P407

English

P433

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

P478

146

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P50

Lucas K Wagner

Kittithat Krongchon

Brian Busemeyer

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2017-03-01T00:00:00Z

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28388130

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1611.07860

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Accurate barrier heights using diffusion Monte Carlo.

about

Accurate barrier heights using diffusion Monte Carlo.

description

name

type

label

prefLabel

P1433

P1476

P2093

P2860

P304

P31

P356

P407

P433

P478

P50

P577

P698

P818

P356

P1433

P1476

P2093

P2860

P304

P31

P356

P407

P433

P478

P50

P577

P698

P818