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The quantum mechanics-based polarizable force field for water simulations

The Journal of chemical physics, 2018-11, Vol.149 (17), p.174502-174502

2018

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Topology induced crossover between Langevin, subdiffusion, and Brownian diffusion regimes in supercooled water

Physical chemistry chemical physics : PCCP, 2023-04, Vol.25 (15), p.1353-1366

2023

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Polarizable charge equilibration model for predicting accurate electrostatic interactions in molecules and solids

The Journal of chemical physics, 2017-03, Vol.146 (12), p.124117-124117

2017

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Quantum mechanics based non-bonded force field functions for use in molecular dynamics simulations of materials and systems: The nitrogen and oxygen columns

The Journal of chemical physics, 2023-10, Vol.159 (16)

2023

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Accurate non-bonded potentials based on periodic quantum mechanics calculations for use in molecular simulations of materials and systems

The Journal of chemical physics, 2019-10, Vol.151 (15), p.154111-154111

2019

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Anomalies in Supercooled Water at ∼230 K Arise from a 1D Polymer to 2D Network Topological Transformation

The journal of physical chemistry letters, 2019-10, Vol.10 (20), p.6267-6273

2019

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Predicted detonation properties at the Chapman-Jouguet state for proposed energetic materials (MTO and MTO3N) from combined ReaxFF and quantum mechanics reactive dynamics

Physical chemistry chemical physics : PCCP, 2018, Vol.20 (6), p.3953-3969

2018

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Li-diffusion at the interface between Li-metal and [Pyr14][TFSI]-ionic liquid: Ab initio molecular dynamics simulations

The Journal of chemical physics, 2020-01, Vol.152 (3), p.031101-031101

2020

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Liquid water is a dynamic polydisperse branched polymer

Proceedings of the National Academy of Sciences - PNAS, 2019-01, Vol.116 (6)

2019

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Topology induced crossover between Langevin, subdiffusion, and Brownian diffusion regimes in supercooled water

Physical chemistry chemical physics : PCCP, 2023-01, Vol.25 (15)

2023

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General Multiobjective Force Field Optimization Framework, with Application to Reactive Force Fields for Silicon Carbide

Journal of chemical theory and computation, 2014-04, Vol.10 (4), p.1426-1439

2014

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Liquid water is a dynamic polydisperse branched polymer

Proceedings of the National Academy of Sciences - PNAS, 2019-02, Vol.116 (6), p.1998-2003

2019

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Molecular Simulation Study of Gas Solubility and Diffusion in a Polymer-Boron Nitride Nanotube Composite

The journal of physical chemistry. B, 2016-02, Vol.120 (7), p.1273-1284

2016

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Accurate non-bonded potentials based on periodic quantum mechanics calculations for use in molecular simulations of materials and systems

The Journal of chemical physics, 2019-10, Vol.151 (15)

2019

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REPLY TO HEAD-GORDON AND PAESANI: Liquid water, a branched polymer with ∼100-fs short-lived heterogeneous hydrogen bonds

Proceedings of the National Academy of Sciences - PNAS, 2019-10, Vol.116 (41), p.20257-20258

2019

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Artificial Intelligence and QM/MM with a Polarizable Reactive Force Field for Next-Generation Electrocatalysts

Matter, 2021-01, Vol.4 (1), p.195-216

2021

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Extension of the Polarizable Charge Equilibration Model to Higher Oxidation States with Applications to Ge, As, Se, Br, Sn, Sb, Te, I, Pb, Bi, Po, and At Elements

The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory, 2018-01, Vol.122 (2), p.639-645

2018

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Polarizable Charge Equilibration Model for Transition-Metal Elements

The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory, 2018-12, Vol.122 (48), p.9350-9358

2018

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Operando Electrochemical Spectroscopy for CO on Cu(100) at pH 1 to 13: Validation of Grand Canonical Potential Predictions

ACS catalysis, 2021-03, Vol.11 (5), p.3173-3181

2021

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Interface Structure in Li-Metal/[Pyr14][TFSI]-Ionic Liquid System from ab Initio Molecular Dynamics Simulations

The journal of physical chemistry letters, 2019-08, Vol.10 (16), p.4577-4586

2019

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Toward a Process-Based Molecular Model of SiC Membranes. 1. Development of a Reactive Force Field

Journal of physical chemistry. C, 2013-02, Vol.117 (7), p.3308-3319

2013

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First principles-based multiscale atomistic methods for input into first principles nonequilibrium transport across interfaces

Proceedings of the National Academy of Sciences - PNAS, 2019-09, Vol.116 (37), p.18193-18201

2019

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Predicted detonation properties at the Chapman-Jouguet state for proposed energetic materials (MTO and MTO3N) from combined ReaxFF and quantum mechanics reactive dynamicsElectronic supplementary information (ESI) available: Additional training sets used to re-optimize the three parameters in the ReaxFF-lg force field are tabulated in Table S1. The comparison of Hugoniot values calculated from two simulation procedures are shown in Table S2. Bond order cutoff values for various atom pairs used to

2018-02

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Prediction of structures and properties of 2,4,6-triamino-1,3,5-triazine-1,3,5-trioxide (MTO) and 2,4,6-trinitro-1,3,5-triazine-1,3,5-trioxide (MTO3N) green energetic materials from DFT and ReaxFF molecular modeling

Journal of materials chemistry. A, Materials for energy and sustainability, 2016-01, Vol.4 (4), p.1264-1276

2016

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Toward a Process-Based Molecular Model of SiC Membranes. 2. Reactive Dynamics Simulation of the Pyrolysis of Polymer Precursor To Form Amorphous SiC

Journal of physical chemistry. C, 2013-02, Vol.117 (7), p.3320-3329

2013

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The quantum mechanics-based polarizable force field for water simulations

Topology induced crossover between Langevin, subdiffusion, and Brownian diffusion regimes in supercooled water

Polarizable charge equilibration model for predicting accurate electrostatic interactions in molecules and solids

Quantum mechanics based non-bonded force field functions for use in molecular dynamics simulations of materials and systems: The nitrogen and oxygen columns

Accurate non-bonded potentials based on periodic quantum mechanics calculations for use in molecular simulations of materials and systems

Anomalies in Supercooled Water at ∼230 K Arise from a 1D Polymer to 2D Network Topological Transformation

Predicted detonation properties at the Chapman-Jouguet state for proposed energetic materials (MTO and MTO3N) from combined ReaxFF and quantum mechanics reactive dynamics

Li-diffusion at the interface between Li-metal and [Pyr14][TFSI]-ionic liquid: Ab initio molecular dynamics simulations

Liquid water is a dynamic polydisperse branched polymer

Topology induced crossover between Langevin, subdiffusion, and Brownian diffusion regimes in supercooled water

General Multiobjective Force Field Optimization Framework, with Application to Reactive Force Fields for Silicon Carbide

Liquid water is a dynamic polydisperse branched polymer

Molecular Simulation Study of Gas Solubility and Diffusion in a Polymer-Boron Nitride Nanotube Composite

Accurate non-bonded potentials based on periodic quantum mechanics calculations for use in molecular simulations of materials and systems

REPLY TO HEAD-GORDON AND PAESANI: Liquid water, a branched polymer with ∼100-fs short-lived heterogeneous hydrogen bonds

Artificial Intelligence and QM/MM with a Polarizable Reactive Force Field for Next-Generation Electrocatalysts

Extension of the Polarizable Charge Equilibration Model to Higher Oxidation States with Applications to Ge, As, Se, Br, Sn, Sb, Te, I, Pb, Bi, Po, and At Elements

Polarizable Charge Equilibration Model for Transition-Metal Elements

Operando Electrochemical Spectroscopy for CO on Cu(100) at pH 1 to 13: Validation of Grand Canonical Potential Predictions

Interface Structure in Li-Metal/[Pyr14][TFSI]-Ionic Liquid System from ab Initio Molecular Dynamics Simulations

Toward a Process-Based Molecular Model of SiC Membranes. 1. Development of a Reactive Force Field

First principles-based multiscale atomistic methods for input into first principles nonequilibrium transport across interfaces

Prediction of structures and properties of 2,4,6-triamino-1,3,5-triazine-1,3,5-trioxide (MTO) and 2,4,6-trinitro-1,3,5-triazine-1,3,5-trioxide (MTO3N) green energetic materials from DFT and ReaxFF molecular modeling

Toward a Process-Based Molecular Model of SiC Membranes. 2. Reactive Dynamics Simulation of the Pyrolysis of Polymer Precursor To Form Amorphous SiC

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