Conformational analysis. 130. MM2. A hydrocarbon force field utilizing V1 and V2 torsional terms
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journal
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December 1977 |
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
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journal
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January 2016 |
Interaction of the van der Waals Type Between Three Atoms
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journal
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June 1943 |
UFF, a full periodic table force field for molecular mechanics and molecular dynamics simulations
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journal
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December 1992 |
Polarizable Charge Equilibration Model for Transition-Metal Elements
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journal
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November 2018 |
Current Status of the AMOEBA Polarizable Force Field
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journal
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March 2010 |
Methods for Calculating the Entropy and Free Energy and their Application to Problems Involving Protein Flexibility and Ligand Binding
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journal
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June 2009 |
Evaluation of decomposition kinetics of energetic materials in the combustion wave
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journal
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December 2009 |
X-ray diffraction and equation of state of hydrogen at megabar pressures
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journal
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October 1996 |
The Solid State of Rare Gases
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journal
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July 1964 |
DREIDING: a generic force field for molecular simulations
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journal
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December 1990 |
Polarizable charge equilibration model for predicting accurate electrostatic interactions in molecules and solids
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journal
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March 2017 |
Water Modeled As an Intermediate Element between Carbon and Silicon †
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journal
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April 2009 |
Integrated Modeling Program, Applied Chemical Theory (IMPACT)
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journal
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January 2005 |
Molecular mechanics. The MM3 force field for hydrocarbons. 1
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journal
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November 1989 |
Fast Parallel Algorithms for Short-Range Molecular Dynamics
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journal
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March 1995 |
Development of the ReaxFF Reactive Force Field for Describing Transition Metal Catalyzed Reactions, with Application to the Initial Stages of the Catalytic Formation of Carbon Nanotubes
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journal
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January 2005 |
Antiferromagnetic and Crystal Structures of Alpha‐Oxygen
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journal
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July 1967 |
Self‐Consistent Molecular‐Orbital Methods. IX. An Extended Gaussian‐Type Basis for Molecular‐Orbital Studies of Organic Molecules
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journal
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January 1971 |
Comparison of simple potential functions for simulating liquid water
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journal
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July 1983 |
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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journal
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February 2013 |
Pressure/temperature phase diagram of hexanitrohexaazaisowurtzitane
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journal
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March 1993 |
Molecular-dynamics study of a three-dimensional one-component model for distortive phase transitions
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journal
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February 1978 |
PAMAM Dendrimers Undergo pH Responsive Conformational Changes without Swelling
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journal
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March 2009 |
All-Atom Empirical Potential for Molecular Modeling and Dynamics Studies of Proteins †
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journal
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April 1998 |
New Aspects of Impact Reactivity of Polynitro Compounds, Part III. Impact Sensitivity as a Function of the Imtermolecular Interactions
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journal
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December 2003 |
Development and testing of a general amber force field
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journal
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January 2004 |
Representation of the molecular electrostatic potential by atomic multipole and bond dipole models
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journal
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October 1988 |
Solid oxygen
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journal
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November 2004 |
Optimized intermolecular potential functions for liquid hydrocarbons
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journal
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October 1984 |
The quantum mechanics-based polarizable force field for water simulations
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journal
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November 2018 |
Empirical force fields for biological macromolecules: Overview and issues
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journal
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January 2004 |
A consistent and accurate ab initio parametrization of density functional dispersion correction (DFT-D) for the 94 elements H-Pu
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journal
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April 2010 |
Enthalpy of formation of CL-20
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journal
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April 2015 |
Two-Phase Thermodynamic Model for Efficient and Accurate Absolute Entropy of Water from Molecular Dynamics Simulations
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journal
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June 2010 |
Universal Correction of Density Functional Theory to Include London Dispersion (up to Lr, Element 103)
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journal
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January 2012 |
Effect of the damping function in dispersion corrected density functional theory
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journal
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March 2011 |
Density‐functional thermochemistry. III. The role of exact exchange
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journal
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April 1993 |
First-Principles-Based Dispersion Augmented Density Functional Theory: From Molecules to Crystals
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journal
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August 2010 |
Development and Testing of the OPLS All-Atom Force Field on Conformational Energetics and Properties of Organic Liquids
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journal
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January 1996 |
High resolution neutron powder diffraction studies of the low temperature crystal structure of molecular iodine (I 2 )
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journal
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June 1992 |
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
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journal
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November 2017 |
Development and Validation of ReaxFF Reactive Force Field for Hydrocarbon Chemistry Catalyzed by Nickel
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journal
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February 2010 |
Liquid water is a dynamic polydisperse branched polymer
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journal
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January 2019 |
On the problem of defining the charge on an atom in a molecule
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journal
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January 1968 |
Theoretical Predictions of Energetic Molecular Crystals at Ambient and Hydrostatic Compression Conditions Using Dispersion Corrections to Conventional Density Functionals (DFT-D)
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journal
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March 2010 |
ReaxFF: A Reactive Force Field for Hydrocarbons
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journal
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October 2001 |
Crystal Structure of α‐Fluorine
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journal
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August 1968 |
Toward a Process-Based Molecular Model of SiC Membranes. 1. Development of a Reactive Force Field
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journal
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February 2013 |
A new force field for modeling metalloproteins
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journal
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June 1990 |
The temperature dependence of the crystal structures of the solid halogens, bromine and chlorine
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journal
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November 1984 |
A general purpose model for the condensed phases of water: TIP4P/2005
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journal
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December 2005 |
Comparative Study of Potential Energy Functions for Diatomic Molecules
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journal
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October 1957 |
Semiempirical GGA-type density functional constructed with a long-range dispersion correction
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journal
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January 2006 |
Interfacial Thermodynamics of Water and Six Other Liquid Solvents
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journal
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May 2014 |
Polarizable interaction potential for water from coupled cluster calculations. I. Analysis of dimer potential energy surface
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journal
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March 2008 |
Polarizable Force Field Development and Molecular Dynamics Simulations of Ionic Liquids
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journal
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August 2009 |
A review of energetic materials synthesis
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journal
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February 2002 |
Reactive Force Fields: Concepts of Reaxff and Applications to High-Energy Materials
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journal
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January 2013 |
Representation of the molecular electrostatic potential by a net atomic charge model
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journal
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October 1981 |
Universal features of bonding in metals
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journal
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August 1983 |
The thermal stability of the polymorphs of hexanitrohexaazaisowurtzitane, part II
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journal
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June 1994 |
The thermal stability of the polymorphs of hexanitrohexaazaisowurtzitane, Part I
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journal
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February 1994 |
A point-charge force field for molecular mechanics simulations of proteins based on condensed-phase quantum mechanical calculations
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journal
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October 2003 |
Development of a “First-Principles” Water Potential with Flexible Monomers. III. Liquid Phase Properties
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journal
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July 2014 |
The missing term in effective pair potentials
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journal
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November 1987 |
Development of the Colle-Salvetti correlation-energy formula into a functional of the electron density
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journal
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January 1988 |
Self‐Consistent Molecular Orbital Methods. XIII. An Extended Gaussian‐Type Basis for Boron
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journal
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April 1972 |