Classical Reactive Molecular Dynamics Implementations: State of the Art

Infrared spectroscopy and effective modes analysis of the protonated water dimer H+(H2O)2 at room temperature under H/D substitution

(2011) Federica Agostini et al.   JOURNAL OF CHEMICAL PHYSICS

Selection and Validation of Charge and Lennard-Jones Parameters for QM/MM Simulations of Hydrocarbon Interactions with Zeolites

(2011) Paul M. Zimmerman et al.   Journal of Chemical Theory and Computation

Development and Application of a ReaxFF Reactive Force Field for Hydrogen Combustion

(2011) Satyam Agrawalla et al.   JOURNAL OF PHYSICAL CHEMISTRY A

Hydration Structure in Dilute Hydrofluoric Acid

(2011) Tatsuya Joutsuka et al.   JOURNAL OF PHYSICAL CHEMISTRY A

A Mixed Quantum-Classical Molecular Dynamics Study of the Hydroxyl Stretch in Methanol/Carbon Tetrachloride Mixtures: Equilibrium Hydrogen-Bond Structure and Dynamics at the Ground State and the Infrared Absorption Spectrum

(2011) Kijeong Kwac et al.   JOURNAL OF PHYSICAL CHEMISTRY B

Proton Solvation and Transport in Hydrated Nafion

(2011) Shulu Feng et al.   JOURNAL OF PHYSICAL CHEMISTRY B

Effect of a Phase Transfer Catalyst on the Dynamics of an SN2 Reaction. A Molecular Dynamics Study

(2011) Katherine V. Nelson et al.   Journal of Physical Chemistry C

Interphase Formation during Curing: Reactive Coarse Grained Molecular Dynamics Simulations

(2011) Karim Farah et al.   Journal of Physical Chemistry C

Reactive force field simulation of proton diffusion in BaZrO3using an empirical valence bond approach

(2011) Paolo Raiteri et al.   JOURNAL OF PHYSICS-CONDENSED MATTER

CO oxidation catalyzed by a single gold atom: benchmark calculations and the performance of DFT methods

(2011) Hao-Cheng Fang et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Analytic many-body potential for GaAs(001) homoepitaxy: Bulk and surface properties

(2011) Kristen A. Fichthorn et al.   PHYSICAL REVIEW B

Assessing the effect of molecular weight on the kinetics of backbone scission reactions in polyethylene using Reactive Molecular Dynamics

(2011) K.D. Smith et al.   POLYMER

The experimental and theoretical QM/MM study of interaction of chloridazon herbicide with ds-DNA

(2011) F. Ahmadi et al.   SPECTROCHIMICA ACTA PART A-MOLECULAR AND BIOMOLECULAR SPECTROSCOPY

The Effects of Interface Structure and Polymerization on the Friction of Model Self-Assembled Monolayers

(2011) Paul T. Mikulski et al.   TRIBOLOGY LETTERS

A molecular dynamics/EVB study of an SN2 reaction in water clusters

(2010) Katherine V. Nelson et al.   CHEMICAL PHYSICS LETTERS

Theoretical study on the reactions of Nb and Nb+ with CO2 in gas phase

(2010) De-Man Han et al.   INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY

Molecular dynamics simulations of Cl+ etching on a Si(100) surface

(2010) F. Gou et al.   JOURNAL OF APPLIED PHYSICS

Reactive force fields for surface chemical reactions: A case study with hydrogen dissociation on Pd surfaces

(2010) Y. Xiao et al.   JOURNAL OF CHEMICAL PHYSICS

A reactive molecular dynamics simulation of the silica-water interface

(2010) Joseph C. Fogarty et al.   JOURNAL OF CHEMICAL PHYSICS

Efficient Multistate Reactive Molecular Dynamics Approach Based on Short-Range Effective Potentials

(2010) Hanning Chen et al.   Journal of Chemical Theory and Computation

ReaxFF Reactive Force Field Development and Applications for Molecular Dynamics Simulations of Ammonia Borane Dehydrogenation and Combustion

(2010) Michael R. Weismiller et al.   JOURNAL OF PHYSICAL CHEMISTRY A

Ethylene Polymerization Initiated by Tertiary Diamine/n-Butyllithium Complexes: An Interpretation from Density Functional Theory Study

(2010) Huayi Li et al.   JOURNAL OF PHYSICAL CHEMISTRY A

Development of a Transferable Reactive Force Field for Cobalt

(2010) Matthew R. LaBrosse et al.   JOURNAL OF PHYSICAL CHEMISTRY A

A Quantum Mechanical Study of Methacrylate Free-Radical Polymerizations

(2010) Matthew D. Miller et al.   JOURNAL OF PHYSICAL CHEMISTRY A

Molecular Dynamics Simulations of Laser-Induced Incandescence of Soot Using an Extended ReaxFF Reactive Force Field

(2010) Amar M. Kamat et al.   JOURNAL OF PHYSICAL CHEMISTRY A

Reactive Molecular Dynamics with Material-Specific Coarse-Grained Potentials: Growth of Polystyrene Chains from Styrene Monomers

(2010) Karim Farah et al.   JOURNAL OF PHYSICAL CHEMISTRY B

Development of a ReaxFF Reactive Force Field for Glycine and Application to Solvent Effect and Tautomerization

(2010) Obaidur Rahaman et al.   JOURNAL OF PHYSICAL CHEMISTRY B

Molecular Dynamics Simulations of Metal Clusters Supported on Fishbone Carbon Nanofibers

(2010) Carlos F. Sanz-Navarro et al.   Journal of Physical Chemistry C

Multilevel Computational Analysis of Fluorocarbon Polyatomic Deposition on Diamond

(2010) Bryce Devine et al.   Journal of Physical Chemistry C

Reactive Molecular Dynamics Studies of DMMP Adsorption and Reactivity on Amorphous Silica Surfaces

(2010) Jason Quenneville 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

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

Infrared Spectrum of the Hydrated Proton in Water

(2010) Jianqing Xu et al.   Journal of Physical Chemistry Letters

Mechanism of Fast Proton Transport along One-Dimensional Water Chains Confined in Carbon Nanotubes

(2010) Zhen Cao et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Atomistic Simulation of NO Dioxygenation in Group I Truncated Hemoglobin

(2010) Sabyashachi Mishra et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Reactive forcefield for simulating gold surfaces and nanoparticles

(2010) John A. Keith et al.   PHYSICAL REVIEW B

Embrittlement of Metal by Solute Segregation-Induced Amorphization

(2010) Hsiu-Pin Chen et al.   PHYSICAL REVIEW LETTERS

Molecular dynamics simulations of the solid phase epitaxy of Si: Growth mechanism and orientation effects

(2009) E. Lampin et al.   JOURNAL OF APPLIED PHYSICS

Classical interatomic potential model for Si/H/Br systems and its application to atomistic Si etching simulation by HBr+

(2009) T. Nagaoka et al.   JOURNAL OF APPLIED PHYSICS

Unusual Hydrophobic Interactions in Acidic Aqueous Solutions

(2009) Hanning Chen et al.   JOURNAL OF PHYSICAL CHEMISTRY B

Reactive Molecular Dynamics Simulations of Shock Through a Single Crystal of Pentaerythritol Tetranitrate

(2009) Joanne Budzien et al.   JOURNAL OF PHYSICAL CHEMISTRY B

A Molecular Dynamics−Empirical Valence Bond Study of an SN2 Reaction at the Water/Chloroform Interface

(2009) Katherine V. Nelson et al.   Journal of Physical Chemistry C

A molecular dynamics study of H radical bombardment of CH3 : Si(1 0 0)— comparison of simulation and experiment

(2009) Joseph J Végh et al.   JOURNAL OF PHYSICS D-APPLIED PHYSICS

Chemical Crosslinking of PVA and Prediction of Material Properties by Means of Fully Atomistic MD Simulations

(2009) Javier Sacristan Bermejo et al.   MACROMOLECULAR THEORY AND SIMULATIONS

Influence of Surface-Initiated Polymerization Rate and Initiator Density on the Properties of Polymer Brushes

(2009) Hong Liu et al.   MACROMOLECULES

Modification of poly(methyl methacrylate) by keV Ar deposition

(2009) Ya-Ting Su et al.   NUCLEAR INSTRUMENTS & METHODS IN PHYSICS RESEARCH SECTION B-BEAM INTERACTIONS WITH MATERIALS AND ATOMS

Film growth by polyatomic C2H5+ bombarding a diamond (100) surfaces: Molecular dynamics study

(2009) X.D. Lu et al.   NUCLEAR INSTRUMENTS & METHODS IN PHYSICS RESEARCH SECTION B-BEAM INTERACTIONS WITH MATERIALS AND ATOMS

Molecular simulation of conformational transitions in biomolecules using a combination of structure-based potential and empirical valence bond theory

(2009) Giuseppe de Marco et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Ge-H empirical potential and simulation of Si epitaxy on Ge(100) by chemical vapor deposition fromSiH4

(2009) L. Yang et al.   PHYSICAL REVIEW B

Multiscale simulation of soft matter systems – from the atomistic to the coarse-grained level and back

(2009) Christine Peter et al.   Soft Matter

Molecular Dynamics Simulations of the Sticking and Etch Behavior of Various Growth Species of (Ultra)Nanocrystalline Diamond Films

(2008) Maxie Eckert et al.   CHEMICAL VAPOR DEPOSITION

Molecular dynamics simulations of near-surface modification of polystyrene: Bombardment with Ar+ and Ar+/radical chemistries

(2008) J. J. Végh et al.   JOURNAL OF APPLIED PHYSICS

Polymer chain generation for coarse-grained models using radical-like polymerization

(2008) Michel Perez et al.   JOURNAL OF CHEMICAL PHYSICS

Atomistic Simulation of Adiabatic Reactive Processes Based on Multi-State Potential Energy Surfaces

(2008) Jonas Danielsson et al.   Journal of Chemical Theory and Computation

ReaxFF Reactive Force Field for Molecular Dynamics Simulations of Hydrocarbon Oxidation

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

An Improved Multistate Empirical Valence Bond Model for Aqueous Proton Solvation and Transport

(2008) Yujie Wu et al.   JOURNAL OF PHYSICAL CHEMISTRY B

Development and Application of a ReaxFF Reactive Force Field for Oxidative Dehydrogenation on Vanadium Oxide Catalysts

(2008) Kimberly Chenoweth et al.   Journal of Physical Chemistry C

A Molecular Dynamics Study of Epoxy-Based Networks: Cross-Linking Procedure and Prediction of Molecular and Material Properties

(2008) Vikas Varshney et al.   MACROMOLECULES

Temperature-Transferable Coarse-Grained Potentials for Ethylbenzene, Polystyrene, and Their Mixtures

(2008) Hu-Jun Qian et al.   MACROMOLECULES

A molecular dynamics study of chemical gelation in a patchy particle model

(2008) Silvia Corezzi et al.   Soft Matter

An Improved Multistate Empirical Valence Bond Model for Aqueous Proton Solvation and Transport†

(2007) Yujie Wu et al.   JOURNAL OF PHYSICAL CHEMISTRY B