(Q36203108)

12 August 2017

Multiscale reactive molecular dynamics (English)

1 reference

12 August 2017

3

Gregory A Voth

1 reference

12 August 2017

Chris Knight

1

1 reference

12 August 2017

Gerrick E Lindberg

series ordinal

2

1 reference

12 August 2017

language of work or name

English

0 references

publication date

1 December 2012

1 reference

Journal of Chemical Physics

12 August 2017

1 reference

12 August 2017

137

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12 August 2017

22

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12 August 2017

22A525

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Defining Condensed Phase Reactive Force Fields from ab Initio Molecular Dynamics Simulations: The Case of the Hydrated Excess Proton

12 August 2017

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=3432097

Real-world predictions from ab initio molecular dynamics simulations

1 October 2017

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=3432097

Proton Transfer Studied Using a Combined Ab Initio Reactive Potential Energy Surface with Quantum Path Integral Methodology

1 October 2017

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=3432097

Aqueous basic solutions: hydroxide solvation, structural diffusion, and comparison to the hydrated proton

1 October 2017

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=3432097

Role of charge transfer in the structure and dynamics of the hydrated proton

1 October 2017

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=3432097

Solvent-free lipid bilayer model using multiscale coarse-graining

1 October 2017

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=3432097

Systematic coarse-graining of a multicomponent lipid bilayer

1 October 2017

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=3432097

Special pair dance and partner selection: elementary steps in proton transport in liquid water

1 October 2017

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=3432097

The multiscale coarse-graining method. II. Numerical implementation for coarse-grained molecular models

1 October 2017

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=3432097

The multiscale coarse-graining method. I. A rigorous bridge between atomistic and coarse-grained models

1 October 2017

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=3432097

Proton solvation and transport in aqueous and biomolecular systems: insights from computer simulations

1 October 2017

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=3432097

Multiscale coarse-graining and structural correlations: connections to liquid-state theory

1 October 2017

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=3432097

Computer simulation of proton solvation and transport in aqueous and biomolecular systems

1 October 2017

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=3432097

Computer simulations of enzyme catalysis: methods, progress, and insights

1 October 2017

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=3432097

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

1 October 2017

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=3432097

Density-functional exchange-energy approximation with correct asymptotic behavior

1 October 2017

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=3432097

Efficient, Regularized, and Scalable Algorithms for Multiscale Coarse-Graining.

1 October 2017

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=3432097

On Ion and Molecular Polarization of Halides in Water.

2 July 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=3432097

The curious case of the hydrated proton.

2 July 2018

1 reference

Nonadiabatic Car-Parrinello molecular dynamics.

21 January 2018

1 reference

Ab initio nonadiabatic dynamics study of ultrafast radiationless decay over conical intersections illustrated on the Na3F cluster.

21 January 2018

1 reference

A multistate empirical valence bond model for solvation and transport simulations of OH- in aqueous solutions

21 January 2018

1 reference

Semiempirical GGA-type density functional constructed with a long-range dispersion correction.

21 January 2018

1 reference

Re-examining the properties of the aqueous vapor-liquid interface using dispersion corrected density functional theory

21 January 2018

1 reference

Empirical valence bond models for reactive potential energy surfaces: a parallel multilevel genetic program approach.

21 January 2018

1 reference

Flexible simple point-charge water model with improved liquid-state properties.

21 January 2018

1 reference

Effective force fields for condensed phase systems from ab initio molecular dynamics simulation: a new method for force-matching.

21 January 2018

1 reference

Effective force field for liquid hydrogen fluoride from ab initio molecular dynamics simulation using the force-matching method.

21 January 2018

1 reference

Computer simulation of local order in condensed phases of silicon

21 January 2018

1 reference

The nature of the hydrated excess proton in water

21 January 2018

1 reference

Ab initio molecular-dynamics simulation of aqueous proton solvation and transport revisited.

21 January 2018

1 reference

Multiscale coarse graining of liquid-state systems

21 January 2018

1 reference

Multiconfiguration molecular mechanics algorithm for potential energy surfaces of chemical reactions

21 January 2018

1 reference

Efficient Approach to Reactive Molecular Dynamics with Accurate Forces

21 January 2018

1 reference

Ab Initio Multiple Spawning: Photochemistry from First Principles Quantum Molecular Dynamics

21 January 2018

1 reference

A charged ring model for classical OH−(aq) simulations

21 January 2018

1 reference

Cryscor: a program for the post-Hartree–Fock treatment of periodic systems

21 January 2018

1 reference

Density, structure, and dynamics of water: The effect of van der Waals interactions

21 January 2018

1 reference

Communication: The effect of dispersion corrections on the melting temperature of liquid water

21 January 2018

1 reference

12 December 2020

Isobaric−Isothermal Molecular Dynamics Simulations Utilizing Density Functional Theory: An Assessment of the Structure and Density of Water at Near-Ambient Conditions

1 reference

12 December 2020

Importance of van der Waals interactions in liquid water

1 reference

12 December 2020

A polarizable multistate empirical valence bond model for proton transport in aqueous solution

1 reference

12 December 2020

A multiscale coarse-graining method for biomolecular systems

1 reference

12 December 2020

Separable dual-space Gaussian pseudopotentials

1 reference

12 December 2020

An improved multistate empirical valence bond model for aqueous proton solvation and transport

1 reference

12 December 2020

Auxiliary Density Matrix Methods for Hartree-Fock Exchange Calculations

1 reference

12 December 2020

Investigating hydroxide anion interfacial activity by classical and multistate empirical valence bond molecular dynamics simulations

1 reference

12 December 2020

Identifiers

DOI

10.1063/1.4743958

1 reference

12 August 2017

1 reference

12 August 2017

PubMed publication ID

23249062

1 reference