Review of force fields and intermolecular potentials used in atomistic computational materials research

Influence of chemical bonding on the variability of diamond-like carbon nanoscale adhesion

(2018) Rodrigo A. Bernal et al.   CARBON

Applied Potentials in Variable-Charge Reactive Force Fields for Electrochemical Systems

(2018) Tao Liang et al.   JOURNAL OF PHYSICAL CHEMISTRY A

Impact of Molecular Structure on Properties of n-Hexadecane and Alkylbenzene Binary Mixtures

(2018) Brian H. Morrow et al.   JOURNAL OF PHYSICAL CHEMISTRY B

On-the-Fly Machine Learning of Atomic Potential in Density Functional Theory Structure Optimization

(2018) T. L. Jacobsen et al.   PHYSICAL REVIEW LETTERS

Nanoindentation of ZrO 2 and ZrO 2 /Zr systems by molecular dynamics simulation

(2017) Zizhe Lu et al.   JOURNAL OF NUCLEAR MATERIALS

Decomposition and Reaction of Polyvinyl Nitrate under Shock and Thermal Loading: A ReaxFF Reactive Molecular Dynamics Study

(2017) Md Mahbubul Islam et al.   Journal of Physical Chemistry C

Charge optimized many body (COMB) potentials for Pt and Au

(2017) A C Antony et al.   JOURNAL OF PHYSICS-CONDENSED MATTER

ANI-1: an extensible neural network potential with DFT accuracy at force field computational cost

(2017) J. S. Smith et al.   Chemical Science

Physical properties of the HIV-1 capsid from all-atom molecular dynamics simulations

(2017) Juan R. Perilla et al.   Nature Communications

Machine learning unifies the modeling of materials and molecules

(2017) Albert P. Bartók et al.   Science Advances

Homogeneous hydride formation path in α-Zr: Molecular dynamics simulations with the charge-optimized many-body potential

(2016) Yongfeng Zhang et al.   ACTA MATERIALIA

Molecular dynamics simulations of membrane proteins and their interactions: from nanoscale to mesoscale

(2016) Matthieu Chavent et al.   CURRENT OPINION IN STRUCTURAL BIOLOGY

Elucidating the Properties of Surrogate Fuel Mixtures Using Molecular Dynamics

(2016) Barbara L. Mooney et al.   ENERGY & FUELS

eReaxFF: A Pseudoclassical Treatment of Explicit Electrons within Reactive Force Field Simulations

(2016) Md Mahbubul Islam et al.   Journal of Chemical Theory and Computation

Additive CHARMM force field for naturally occurring modified ribonucleotides

(2016) You Xu et al.   JOURNAL OF COMPUTATIONAL CHEMISTRY

Role of Molecular Dynamics and Related Methods in Drug Discovery

(2016) Marco De Vivo et al.   JOURNAL OF MEDICINAL CHEMISTRY

Conformational Properties of Comb-Like Polyelectrolytes: A Coarse-Grained MD Study

(2016) Mahdi Ghelichi et al.   JOURNAL OF PHYSICAL CHEMISTRY B

Molecular simulations of supercritical fluid systems

(2016) John M. Stubbs   JOURNAL OF SUPERCRITICAL FLUIDS

Effect of Surface Chemistry on Water Interaction with Cu(111)

(2016) Andrew C. Antony et al.   LANGMUIR

The ReaxFF reactive force-field: development, applications and future directions

(2016) Thomas P Senftle et al.   npj Computational Materials

EAM potentials for BCC, FCC and HCP metals with farther neighbor atoms

(2015) Hak-Son Jin et al.   APPLIED PHYSICS A-MATERIALS SCIENCE & PROCESSING

CHARMM additive and polarizable force fields for biophysics and computer-aided drug design

(2015) K. Vanommeslaeghe et al.   BIOCHIMICA ET BIOPHYSICA ACTA-GENERAL SUBJECTS

Simulations of tensile bond rupture in single alkane molecules using reactive interatomic potentials

(2015) Sasan Nouranian et al.   CHEMICAL PHYSICS LETTERS

Large-Scale Computations in Chemistry: A Bird’s Eye View of a Vibrant Field

(2015) Alexey V. Akimov et al.   CHEMICAL REVIEWS

Ab Initio Molecular Dynamics Simulations of Methylammonium Lead Iodide Perovskite Degradation by Water

(2015) Edoardo Mosconi et al.   CHEMISTRY OF MATERIALS

AIREBO-M: A reactive model for hydrocarbons at extreme pressures

(2015) Thomas C. O’Connor et al.   JOURNAL OF CHEMICAL PHYSICS

Improved Peptide and Protein Torsional Energetics with the OPLS-AA Force Field

(2015) Michael J. Robertson et al.   Journal of Chemical Theory and Computation

Refinement of the Sugar–Phosphate Backbone Torsion Beta for AMBER Force Fields Improves the Description of Z- and B-DNA

(2015) Marie Zgarbová et al.   Journal of Chemical Theory and Computation

OPLS3: A Force Field Providing Broad Coverage of Drug-like Small Molecules and Proteins

(2015) Edward Harder et al.   Journal of Chemical Theory and Computation

ff14SB: Improving the Accuracy of Protein Side Chain and Backbone Parameters from ff99SB

(2015) James A. Maier et al.   Journal of Chemical Theory and Computation

Extension of the LOPLS-AA Force Field for Alcohols, Esters, and Monoolein Bilayers and its Validation by Neutron Scattering Experiments

(2015) Kristyna Pluhackova et al.   JOURNAL OF PHYSICAL CHEMISTRY B

Charge optimized many-body (COMB) potential for Al2O3materials, interfaces, and nanostructures

(2015) Kamal Choudhary et al.   JOURNAL OF PHYSICS-CONDENSED MATTER

Recent developments and simulations utilizing bond-order potentials

(2015) Judith A Harrison et al.   MODELLING AND SIMULATION IN MATERIALS SCIENCE AND ENGINEERING

Quantitative modeling of the equilibration of two-phase solid-liquid Fe by atomistic simulations on diffusive time scales

(2015) Ebrahim Asadi et al.   PHYSICAL REVIEW B

Interatomic potentials for ionic systems with density functional accuracy based on charge densities obtained by a neural network

(2015) S. Alireza Ghasemi et al.   PHYSICAL REVIEW B

Consequences of chirality on the dynamics of a water-soluble supramolecular polymer

(2015) Matthew B. Baker et al.   Nature Communications

Atomic-Scale Wear of Amorphous Hydrogenated Carbon during Intermittent Contact: A Combined Study Using Experiment, Simulation, and Theory

(2014) Vahid Vahdat et al.   ACS Nano

Lipid14: The Amber Lipid Force Field

(2014) Callum J. Dickson et al.   Journal of Chemical Theory and Computation

Coupled Thermal and Electromagnetic Induced Decomposition in the Molecular Explosive αHMX; A Reactive Molecular Dynamics Study

(2014) Mitchell A. Wood et al.   JOURNAL OF PHYSICAL CHEMISTRY A

Refined OPLS All-Atom Force Field for Saturated Phosphatidylcholine Bilayers at Full Hydration

(2014) Arkadiusz Maciejewski et al.   JOURNAL OF PHYSICAL CHEMISTRY B

A charge optimized many-body (comb) potential for titanium and titania

(2014) Yu-Ting Cheng et al.   JOURNAL OF PHYSICS-CONDENSED MATTER

Recent development and application of constant pH molecular dynamics

(2014) Wei Chen et al.   MOLECULAR SIMULATION

An interatomic potential for saturated hydrocarbons based on the modified embedded-atom method

(2014) S. Nouranian et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Fracture toughness of graphene

(2014) Peng Zhang et al.   Nature Communications

Estimation of mechanical properties of nanomaterials using artificial intelligence methods

(2013) V. Vijayaraghavan et al.   APPLIED PHYSICS A-MATERIALS SCIENCE & PROCESSING

Toward Improved Description of DNA Backbone: Revisiting Epsilon and Zeta Torsion Force Field Parameters

(2013) Marie Zgarbová et al.   Journal of Chemical Theory and Computation

Refined OPLS All-Atom Force Field Parameters for n-Pentadecane, Methyl Acetate, and Dimethyl Phosphate

(2013) Krzysztof Murzyn et al.   JOURNAL OF PHYSICAL CHEMISTRY B

A charge-optimized many-body potential for the U–UO2–O2system

(2013) Yangzhong Li et al.   JOURNAL OF PHYSICS-CONDENSED MATTER

Molecular dynamics simulation of atomic friction: A review and guide

(2013) Yalin Dong et al.   JOURNAL OF VACUUM SCIENCE & TECHNOLOGY A

Classical atomistic simulations of surfaces and heterogeneous interfaces with the charge-optimized many body (COMB) potentials

(2013) Tao Liang et al.   MATERIALS SCIENCE & ENGINEERING R-REPORTS

Structural basis for modulation of a G-protein-coupled receptor by allosteric drugs

(2013) Ron O. Dror et al.   NATURE

Screened empirical bond-order potentials for Si-C

(2013) Lars Pastewka et al.   PHYSICAL REVIEW B

Shock-induced plasticity in tantalum single crystals: Interatomic potentials and large-scale molecular-dynamics simulations

(2013) R. Ravelo et al.   PHYSICAL REVIEW B

Wear, Plasticity, and Rehybridization in Tetrahedral Amorphous Carbon

(2013) Tim Kunze et al.   TRIBOLOGY LETTERS

Modified reactive empirical bond-order potential for heterogeneous bonding environments

(2012) Steven J. Stuart   JOURNAL OF CHEMICAL PHYSICS

Bond-order potentials with split-charge equilibration: Application to C-, H-, and O-containing systems

(2012) M. Todd Knippenberg et al.   JOURNAL OF CHEMICAL PHYSICS

Reference Simulations of Noncanonical Nucleic Acids with Different χ Variants of the AMBER Force Field: Quadruplex DNA, Quadruplex RNA, and Z-DNA

(2012) Miroslav Krepl et al.   Journal of Chemical Theory and Computation

New Interaction Parameters for Charged Amino Acid Side Chains in the GROMOS Force Field

(2012) Maria M. Reif et al.   Journal of Chemical Theory and Computation

Optimization of the OPLS-AA Force Field for Long Hydrocarbons

(2012) Shirley W. I. Siu et al.   Journal of Chemical Theory and Computation

Optimization of the Additive CHARMM All-Atom Protein Force Field Targeting Improved Sampling of the Backbone ϕ, ψ and Side-Chain χ1 and χ2 Dihedral Angles

(2012) Robert B. Best et al.   Journal of Chemical Theory and Computation

Variable Charge Reactive Potential for Hydrocarbons to Simulate Organic-Copper Interactions

(2012) Tao Liang et al.   JOURNAL OF PHYSICAL CHEMISTRY A

Transferable Potentials for Phase Equilibria–United Atom Description of Five- and Six-Membered Cyclic Alkanes and Ethers

(2012) Samuel J. Keasler et al.   JOURNAL OF PHYSICAL CHEMISTRY B

Transferable Potentials for Phase Equilibria. 10. Explicit-Hydrogen Description of Substituted Benzenes and Polycyclic Aromatic Compounds

(2012) Neeraj Rai et al.   JOURNAL OF PHYSICAL CHEMISTRY B

Reactive Bond-Order Potential for Si-, C-, and H-Containing Materials

(2012) J. David Schall et al.   Journal of Physical Chemistry C

An Extended Charge Equilibration Method

(2012) Christopher E. Wilmer et al.   Journal of Physical Chemistry Letters

Classical interatomic potential for orthorhombic uranium

(2012) Yangzhong Li et al.   JOURNAL OF PHYSICS-CONDENSED MATTER

Bond order potentials for fracture, wear, and plasticity

(2012) Lars Pastewka et al.   MRS BULLETIN

Modified embedded atom method potential for Al, Si, Mg, Cu, and Fe alloys

(2012) B. Jelinek et al.   PHYSICAL REVIEW B

Challenges for Density Functional Theory

(2011) Aron J. Cohen et al.   CHEMICAL REVIEWS

CHARMM Additive All-Atom Force Field for Carbohydrate Derivatives and Its Utility in Polysaccharide and Carbohydrate–Protein Modeling

(2011) Olgun Guvench et al.   Journal of Chemical Theory and Computation

Optimization of the CHARMM Additive Force Field for DNA: Improved Treatment of the BI/BII Conformational Equilibrium

(2011) Katarina Hart et al.   Journal of Chemical Theory and Computation

Refinement of the Cornell et al. Nucleic Acids Force Field Based on Reference Quantum Chemical Calculations of Glycosidic Torsion Profiles

(2011) Marie Zgarbová et al.   Journal of Chemical Theory and Computation

Assessment of Atomic Charge Models for Gas-Phase Computations on Polypeptides

(2011) Toon Verstraelen et al.   Journal of Chemical Theory and Computation

Impact of 2′-hydroxyl sampling on the conformational properties of RNA: Update of the CHARMM all-atom additive force field for RNA

(2011) Elizabeth J. Denning et al.   JOURNAL OF COMPUTATIONAL CHEMISTRY

Atomistic-scale simulations of chemical reactions: Bridging from quantum chemistry to engineering

(2011) Michael F. Russo et al.   NUCLEAR INSTRUMENTS & METHODS IN PHYSICS RESEARCH SECTION B-BEAM INTERACTIONS WITH MATERIALS AND ATOMS

Reparameterization of the REBO-CHO potential for graphene oxide molecular dynamics simulations

(2011) Alexandre F. Fonseca et al.   PHYSICAL REVIEW B

Atomistic simulations of copper oxidation and Cu/Cu2O interfaces using charge-optimized many-body potentials

(2011) Bryce Devine et al.   PHYSICAL REVIEW B

Highly optimized embedded-atom-method potentials for fourteen fcc metals

(2011) H. W. Sheng et al.   PHYSICAL REVIEW B

Performance of Molecular Mechanics Force Fields for RNA Simulations: Stability of UUCG and GNRA Hairpins

(2010) Pavel Banáš et al.   Journal of Chemical Theory and Computation

Potential Energy Surfaces Fitted by Artificial Neural Networks

(2010) Chris M. Handley et al.   JOURNAL OF PHYSICAL CHEMISTRY A

CHARMM Additive All-Atom Force Field for Glycosidic Linkages in Carbohydrates Involving Furanoses

(2010) E. Prabhu Raman et al.   JOURNAL OF PHYSICAL CHEMISTRY B

Update of the CHARMM All-Atom Additive Force Field for Lipids: Validation on Six Lipid Types

(2010) Jeffery B. Klauda et al.   JOURNAL OF PHYSICAL CHEMISTRY B

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

Application of the ReaxFF Reactive Force Field to Reactive Dynamics of Hydrocarbon Chemisorption and Decomposition

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

Effects of tip geometry on interfacial contact forces

(2010) M Todd Knippenberg et al.   MODELLING AND SIMULATION IN MATERIALS SCIENCE AND ENGINEERING

Anisotropic mechanical amorphization drives wear in diamond

(2010) Lars Pastewka et al.   NATURE MATERIALS

First-principles and classical molecular dynamics simulation of shocked polymers

(2010) Thomas R. Mattsson et al.   PHYSICAL REVIEW B

Second-generation charge-optimized many-body potential forSi/SiO2and amorphous silica

(2010) Tzu-Ray Shan et al.   PHYSICAL REVIEW B

Contact and friction of nanoasperities: Effects of adsorbed monolayers

(2010) Shengfeng Cheng et al.   PHYSICAL REVIEW E

Improved side-chain torsion potentials for the Amber ff99SB protein force field

(2010) Kresten Lindorff-Larsen et al.   PROTEINS-STRUCTURE FUNCTION AND BIOINFORMATICS

Defining Contact at the Atomic Scale

(2010) Shengfeng Cheng et al.   TRIBOLOGY LETTERS

The ReaxFF Monte Carlo Reactive Dynamics Method for Predicting Atomistic Structures of Disordered Ceramics: Application to the Mo3VOxCatalyst

(2009) Kimberly Chenoweth et al.   ANGEWANDTE CHEMIE-INTERNATIONAL EDITION

Effects of hydrogen chemisorption on the structure and deformation of single-walled carbon nanotubes

(2009) Andre R. Muniz et al.   APPLIED PHYSICS LETTERS

Merging bond-order potentials with charge equilibration

(2009) Paul T. Mikulski et al.   JOURNAL OF CHEMICAL PHYSICS

CHARMM Additive All-Atom Force Field for Glycosidic Linkages between Hexopyranoses

(2009) Olgun Guvench et al.   Journal of Chemical Theory and Computation

CHARMM general force field: A force field for drug-like molecules compatible with the CHARMM all-atom additive biological force fields

(2009) K. Vanommeslaeghe et al.   JOURNAL OF COMPUTATIONAL CHEMISTRY

CHARMM: The biomolecular simulation program

(2009) B. R. Brooks et al.   JOURNAL OF COMPUTATIONAL CHEMISTRY

Using the local elevation method to construct optimized umbrella sampling potentials: Calculation of the relative free energies and interconversion barriers of glucopyranose ring conformers in water

(2009) Halvor S. Hansen et al.   JOURNAL OF COMPUTATIONAL CHEMISTRY

Effects of Adhesion and Transfer Film Formation on the Tribology of Self-Mated DLC Contacts

(2009) J. David Schall et al.   Journal of Physical Chemistry C

Size and Chirality Dependent Elastic Properties of Graphene Nanoribbons under Uniaxial Tension

(2009) H. Zhao et al.   NANO LETTERS

Optimized many body potential for fcc metals

(2009) J. Yu et al.   PHILOSOPHICAL MAGAZINE LETTERS

Density functional theory for transition metals and transition metal chemistry

(2009) Christopher J. Cramer et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Origin and control of superlinear polarizability scaling in chemical potential equalization methods

(2008) G. Lee Warren et al.   JOURNAL OF CHEMICAL PHYSICS

ReaxFF Reactive Force Field for Molecular Dynamics Simulations of Hydrocarbon Oxidation

(2008) Kimberly Chenoweth et al.   JOURNAL OF PHYSICAL CHEMISTRY A

Elucidating atomic-scale friction using molecular dynamics and specialized analysis techniques

(2008) Judith A Harrison et al.   JOURNAL OF PHYSICS-CONDENSED MATTER

Atomic contributions to friction and load for tip–self-assembled monolayers interactions

(2008) M. Todd Knippenberg et al.   PHYSICAL REVIEW B

Describing bond-breaking processes by reactive potentials: Importance of an environment-dependent interaction range

(2008) Lars Pastewka et al.   PHYSICAL REVIEW B

Elastic constants of silicon materials calculated as a function of temperature using a parametrization of the second-generation reactive empirical bond-order potential

(2008) J. David Schall et al.   PHYSICAL REVIEW B

Large-Scale Molecular Dynamics Simulations of Self-Assembling Systems

(2008) M. L. Klein et al.   SCIENCE