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

Liquid water is a dynamic polydisperse branched polymer

(2019) Saber Naserifar et al.   PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA

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

(2018) Julius J. Oppenheim et al.   JOURNAL OF PHYSICAL CHEMISTRY A

The quantum mechanics-based polarizable force field for water simulations

(2018) Saber Naserifar et al.   JOURNAL OF CHEMICAL PHYSICS

Polarizable Charge Equilibration Model for Transition-Metal Elements

(2018) Soonho Kwon et al.   JOURNAL OF PHYSICAL CHEMISTRY A

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

(2017) Saber Naserifar et al.   JOURNAL OF CHEMICAL PHYSICS

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

(2016) Saber Naserifar et al.   Journal of Materials Chemistry A

Enthalpy of formation of CL-20

(2015) Olga V. Dorofeeva et al.   Computational and Theoretical Chemistry

Development of a “First-Principles” Water Potential with Flexible Monomers. III. Liquid Phase Properties

(2014) Gregory R. Medders et al.   Journal of Chemical Theory and Computation

Interfacial Thermodynamics of Water and Six Other Liquid Solvents

(2014) Tod A. Pascal et al.   JOURNAL OF PHYSICAL CHEMISTRY B

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

(2013) Saber Naserifar et al.   Journal of Physical Chemistry C

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

(2013) Saber Naserifar et al.   Journal of Physical Chemistry C

Universal Correction of Density Functional Theory to Include London Dispersion (up to Lr, Element 103)

(2012) Hyungjun Kim et al.   Journal of Physical Chemistry Letters

Effect of the damping function in dispersion corrected density functional theory

(2011) Stefan Grimme et al.   JOURNAL OF COMPUTATIONAL CHEMISTRY

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

(2010) Stefan Grimme et al.   JOURNAL OF CHEMICAL PHYSICS

Two-Phase Thermodynamic Model for Efficient and Accurate Absolute Entropy of Water from Molecular Dynamics Simulations

(2010) Shiang-Tai Lin et al.   JOURNAL OF PHYSICAL CHEMISTRY B

Current Status of the AMOEBA Polarizable Force Field

(2010) Jay W. Ponder et al.   JOURNAL OF PHYSICAL CHEMISTRY B

Theoretical Predictions of Energetic Molecular Crystals at Ambient and Hydrostatic Compression Conditions Using Dispersion Corrections to Conventional Density Functionals (DFT-D)

(2010) Dan C. Sorescu et al.   Journal of Physical Chemistry C

Development and Validation of ReaxFF Reactive Force Field for Hydrocarbon Chemistry Catalyzed by Nickel

(2010) Jonathan E. Mueller et al.   Journal of Physical Chemistry C

First-Principles-Based Dispersion Augmented Density Functional Theory: From Molecules to Crystals

(2010) Yi Liu et al.   Journal of Physical Chemistry Letters

Thermodynamics of liquids: standard molar entropies and heat capacities of common solvents from 2PT molecular dynamics

(2010) Tod A. Pascal et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Methods for Calculating the Entropy and Free Energy and their Application to Problems Involving Protein Flexibility and Ligand Binding

(2009) Hagai Meirovitch et al.   CURRENT PROTEIN & PEPTIDE SCIENCE

Polarizable Force Field Development and Molecular Dynamics Simulations of Ionic Liquids

(2009) Oleg Borodin   JOURNAL OF PHYSICAL CHEMISTRY B

PAMAM Dendrimers Undergo pH Responsive Conformational Changes without Swelling

(2009) Yi Liu et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Evaluation of decomposition kinetics of energetic materials in the combustion wave

(2009) V.P. Sinditskii et al.   THERMOCHIMICA ACTA

Polarizable interaction potential for water from coupled cluster calculations. I. Analysis of dimer potential energy surface

(2008) Robert Bukowski et al.   JOURNAL OF CHEMICAL PHYSICS

Water Modeled As an Intermediate Element between Carbon and Silicon†

(2008) Valeria Molinero et al.   JOURNAL OF PHYSICAL CHEMISTRY B