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Approaching coupled cluster accuracy with a general-purpose neural network potential through transfer learning

Nature communications, 2019-07, Vol.10 (1), p.2903-8, Article 2903

2019

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Long-Time-Step Molecular Dynamics through Hydrogen Mass Repartitioning

Journal of chemical theory and computation, 2015-04, Vol.11 (4), p.1864-1874

2015

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Non-adiabatic Excited-State Molecular Dynamics: Theory and Applications for Modeling Photophysics in Extended Molecular Materials

Chemical reviews, 2020-02, Vol.120 (4), p.2215-2287

2020

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Nonadiabatic Excited-State Molecular Dynamics: Modeling Photophysics in Organic Conjugated Materials

Accounts of chemical research, 2014-04, Vol.47 (4), p.1155-1164

2014

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Extending the Applicability of the ANI Deep Learning Molecular Potential to Sulfur and Halogens

Journal of chemical theory and computation, 2020-07, Vol.16 (7), p.4192-4202

2020

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Constant pH Replica Exchange Molecular Dynamics in Explicit Solvent Using Discrete Protonation States: Implementation, Testing, and Validation

Journal of chemical theory and computation, 2014-03, Vol.10 (3), p.1341-1352

2014

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MMPBSA.py: An Efficient Program for End-State Free Energy Calculations

Journal of chemical theory and computation, 2012-09, Vol.8 (9), p.3314-3321

2012

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ANI-1, A data set of 20 million calculated off-equilibrium conformations for organic molecules

Scientific data, 2017-12, Vol.4 (1), p.170193-170193, Article 170193

2017

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Identification of unavoided crossings in nonadiabatic photoexcited dynamics involving multiple electronic states in polyatomic conjugated molecules

The Journal of chemical physics, 2012-07, Vol.137 (1), p.014512-014512

2012

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Nonadiabatic excited-state molecular dynamics: treatment of electronic decoherence

The Journal of chemical physics, 2013-06, Vol.138 (22), p.224111-224111

2013

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Discovering a Transferable Charge Assignment Model Using Machine Learning

The journal of physical chemistry letters, 2018-08, Vol.9 (16), p.4495-4501

2018

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Electronic Delocalization, Vibrational Dynamics, and Energy Transfer in Organic Chromophores

The journal of physical chemistry letters, 2017-07, Vol.8 (13), p.3020-3031

2017

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NEXMD Software Package for Nonadiabatic Excited State Molecular Dynamics Simulations

Journal of chemical theory and computation, 2020-09, Vol.16 (9), p.5771-5783

2020

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Nonadiabatic Excited-State Molecular Dynamics Modeling of Photoinduced Dynamics in Conjugated Molecules

The journal of physical chemistry. B, 2011-05, Vol.115 (18), p.5402-5414

2011

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Coherent exciton-vibrational dynamics and energy transfer in conjugated organics

Nature communications, 2018-06, Vol.9 (1), p.2316-9, Article 2316

2018

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Theoretical Study of the Isomerization Mechanism of Azobenzene and Disubstituted Azobenzene Derivatives

The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory, 2006-07, Vol.110 (26), p.8188-8203

2006

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Nonadiabatic excited-state molecular dynamics: Numerical tests of convergence and parameters

The Journal of chemical physics, 2012-02, Vol.136 (5), p.054108-054108-12

2012

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Steered molecular dynamic simulations reveal Marfan syndrome mutations disrupt fibrillin-1 cbEGF domain mechanosensitive calcium binding

Scientific reports, 2020-10, Vol.10 (1), p.16844, Article 16844

2020

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All-Atom Structure Prediction and Folding Simulations of a Stable Protein

Journal of the American Chemical Society, 2002-09, Vol.124 (38), p.11258-11259

2002

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Exchange frequency in replica exchange molecular dynamics

The Journal of chemical physics, 2008-01, Vol.128 (2), p.024103-024103-10

2008

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Exchange Often and Properly in Replica Exchange Molecular Dynamics

Journal of chemical theory and computation, 2010-09, Vol.6 (9), p.2804-2808

2010

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Fitting of Dihedral Terms in Classical Force Fields as an Analytic Linear Least-Squares Problem

Journal of chemical information and modeling, 2014-07, Vol.54 (7), p.1978-1986

2014

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Bad Seeds Sprout Perilous Dynamics: Stochastic Thermostat Induced Trajectory Synchronization in Biomolecules

Journal of chemical theory and computation, 2009-06, Vol.5 (6), p.1624-1631

2009

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Optimization of Umbrella Sampling Replica Exchange Molecular Dynamics by Replica Positioning

Journal of chemical theory and computation, 2013-11, Vol.9 (11), p.4692-4699

2013

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Implementation of the SCC-DFTB Method for Hybrid QM/MM Simulations within the Amber Molecular Dynamics Package

The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory, 2007-07, Vol.111 (26), p.5655-5664

2007

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Approaching coupled cluster accuracy with a general-purpose neural network potential through transfer learning

Long-Time-Step Molecular Dynamics through Hydrogen Mass Repartitioning

Non-adiabatic Excited-State Molecular Dynamics: Theory and Applications for Modeling Photophysics in Extended Molecular Materials

Nonadiabatic Excited-State Molecular Dynamics: Modeling Photophysics in Organic Conjugated Materials

Extending the Applicability of the ANI Deep Learning Molecular Potential to Sulfur and Halogens

Constant pH Replica Exchange Molecular Dynamics in Explicit Solvent Using Discrete Protonation States: Implementation, Testing, and Validation

MMPBSA.py: An Efficient Program for End-State Free Energy Calculations

ANI-1, A data set of 20 million calculated off-equilibrium conformations for organic molecules

Identification of unavoided crossings in nonadiabatic photoexcited dynamics involving multiple electronic states in polyatomic conjugated molecules

Nonadiabatic excited-state molecular dynamics: treatment of electronic decoherence

Discovering a Transferable Charge Assignment Model Using Machine Learning

Electronic Delocalization, Vibrational Dynamics, and Energy Transfer in Organic Chromophores

NEXMD Software Package for Nonadiabatic Excited State Molecular Dynamics Simulations

Nonadiabatic Excited-State Molecular Dynamics Modeling of Photoinduced Dynamics in Conjugated Molecules

Coherent exciton-vibrational dynamics and energy transfer in conjugated organics

Theoretical Study of the Isomerization Mechanism of Azobenzene and Disubstituted Azobenzene Derivatives

Nonadiabatic excited-state molecular dynamics: Numerical tests of convergence and parameters

Steered molecular dynamic simulations reveal Marfan syndrome mutations disrupt fibrillin-1 cbEGF domain mechanosensitive calcium binding

All-Atom Structure Prediction and Folding Simulations of a Stable Protein

Exchange frequency in replica exchange molecular dynamics

Exchange Often and Properly in Replica Exchange Molecular Dynamics

Fitting of Dihedral Terms in Classical Force Fields as an Analytic Linear Least-Squares Problem

Bad Seeds Sprout Perilous Dynamics: Stochastic Thermostat Induced Trajectory Synchronization in Biomolecules

Optimization of Umbrella Sampling Replica Exchange Molecular Dynamics by Replica Positioning

Implementation of the SCC-DFTB Method for Hybrid QM/MM Simulations within the Amber Molecular Dynamics Package

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