Citation Impact
Citing Papers
Variable charge many-body interatomic potentials
2012
Microenvironmental modulation breaks intrinsic pH limitations of nanozymes to boost their activities
2024 StandoutNobel
LAMMPS - a flexible simulation tool for particle-based materials modeling at the atomic, meso, and continuum scales
2021 Standout
Chemistry of Soft Porous Crystals: Structural Dynamics and Gas Adsorption Properties
2020 StandoutNobel
QM/MM Methods for Biomolecular Systems
2009 Standout
Open Babel: An open chemical toolbox
2011 Standout
Mechanochemistry: opportunities for new and cleaner synthesis
2011 Standout
Exploring the conformational and reactive dynamics of biomolecules in solution using an extended version of the glycine reactive force field
2013
Flexible ferroelectric organic crystals
2016 StandoutNobel
Recent advances on simulation and theory of hydrogen storage in metal–organic frameworks and covalent organic frameworks
2009
Conversion of Methanol to Hydrocarbons: How Zeolite Cavity and Pore Size Controls Product Selectivity
2012 Standout
Molecular dynamics simulations of stability of metal–organic frameworks against H2O using the ReaxFF reactive force field
2010
Nonlinear material behaviour of spider silk yields robust webs
2012 StandoutNature
Dynamical fracture instabilities due to local hyperelasticity at crack tips
2006 Nature
Extended graphynes: simple scaling laws for stiffness, strength and fracture
2012
Hallmarks of mechanochemistry: from nanoparticles to technology
2013
Multiparadigm Modeling of Dynamical Crack Propagation in Silicon Using a Reactive Force Field
2006
Threshold Crack Speed Controls Dynamical Fracture of Silicon Single Crystals
2007
Dynamics of the Dissociation of Hydrogen on Stepped Platinum Surfaces Using the ReaxFF Reactive Force Field
2006
Dynamic Transition in the Structure of an Energetic Crystal during Chemical Reactions at Shock Front Prior to Detonation
2007
Fundamentals of inorganic solid-state electrolytes for batteries
2019 Standout
Parameterization of a reactive force field using a Monte Carlo algorithm
2013
Bioinspired structural materials
2014 Standout
Ab initio lattice dynamics and structural stability of MgO
2003
The ReaxFF reactive force-field: development, applications and future directions
2016 Standout
Development and Application of a ReaxFF Reactive Force Field for Hydrogen Combustion
2011
Efficient global optimization of reactive force‐field parameters
2015
Emerging Engineered Wood for Building Applications
2022 Standout
Rational Design, Synthesis, Purification, and Activation of Metal−Organic Framework Materials
2010 Standout
Importance of corners in fracture of highly crosslinked polymeric adhesives
2018
A potential model for the study of ices and amorphous water: TIP4P/Ice
2005 Standout
Cu and Cu-Based Nanoparticles: Synthesis and Applications in Catalysis
2016 Standout
Study of Li atom diffusion in amorphous Li3PO4 with neural network potential
2017
Simulations on the Thermal Decomposition of a Poly(dimethylsiloxane) Polymer Using the ReaxFF Reactive Force Field
2005
Development of a ReaxFF Reactive Force Field for Glycine and Application to Solvent Effect and Tautomerization
2010
Solvation Dynamics in Acetonitrile: A Study Incorporating Solute Electronic Response and Nuclear Relaxation
2005
Reactive Molecular Dynamics Simulations of Shock Through a Single Crystal of Pentaerythritol Tetranitrate
2009
Melting and superheating of crystalline solids: From bulk to nanocrystals
2007
Formation of high density amorphous ice by decompression of ice VII and ice VIII at 135 K
2004
Computer Simulation of Liquids
2017 Standout
Atomistic-Scale Simulations of the Initial Chemical Events in the Thermal Initiation of Triacetonetriperoxide
2005
Development and Validation of a ReaxFF Reactive Force Field for Cu Cation/Water Interactions and Copper Metal/Metal Oxide/Metal Hydroxide Condensed Phases
2010
Identifying the Distribution of Al3+ in LiNi0.8Co0.15Al0.05O2
2016 StandoutNobel
Latest advances in supercapacitors: from new electrode materials to novel device designs
2017 Standout
Structural Chemistry of Zeolitic Imidazolate Frameworks
2023 StandoutNobel
De Novo Ultrascale Atomistic Simulations On High-End Parallel Supercomputers
2008
Thermal Decomposition of Hydrazines from Reactive Dynamics Using the ReaxFF Reactive Force Field
2009
Community detection in graphs
2009 Standout
Metal Catalysts for Heterogeneous Catalysis: From Single Atoms to Nanoclusters and Nanoparticles
2018 Standout
Development of a ReaxFF Reactive Force Field for Aqueous Chloride and Copper Chloride
2010
Electrochemical Properties of Three Li2Ni2TeO6 Structural Polymorphs
2019 StandoutNobel
State of the Art and Prospects in Metal–Organic Framework (MOF)-Based and MOF-Derived Nanocatalysis
2019 Standout
Hydrogen Storage in Metal–Organic Frameworks
2011 Standout
Lanthanide-Activated Phosphors Based on 4f-5d Optical Transitions: Theoretical and Experimental Aspects
2017 Standout
Superductile, Wavy Silica Nanostructures Inspired by Diatom Algae
2011
Density functional study of 1,3,5-trinitro-1,3,5-triazine molecular crystal with van der Waals interactions
2010
The minimal nanowire: Mechanical properties of carbyne
2011
ReaxFF Reactive Force Field for Molecular Dynamics Simulations of Hydrocarbon Oxidation
2008 Standout
The Significance of Parameters in Charge Equilibration Models
2011
Development of a ReaxFF potential for Pd/O and application to palladium oxide formation
2013
Bright Side of Lignin Depolymerization: Toward New Platform Chemicals
2018 Standout
Water Stability and Adsorption in Metal–Organic Frameworks
2014 Standout
Parallel reactive molecular dynamics: Numerical methods and algorithmic techniques
2011
Reversible Solid-to-Liquid Phase Transition of Coordination Polymer Crystals
2014 StandoutNobel
Water adsorption on stepped ZnO surfaces from MD simulation
2009
Reactive Potentials for Advanced Atomistic Simulations
2013
Infrared spectroscopy in the gas and liquid phase from first principle molecular dynamics simulations: application to small peptides
2007
Tribochemistry of Phosphoric Acid Sheared between Quartz Surfaces: A Reactive Molecular Dynamics Study
2013
Second-generation charge-optimized many-body potential forSi / SiO 2
2010
A reactive molecular dynamics simulation of the silica-water interface
2010
Connectivity-Based Parallel Replica Dynamics for Chemically Reactive Systems: From Femtoseconds to Microseconds
2013
Single Crystals Heterogeneity Impacts the Intrinsic and Extrinsic Properties of Metal–Organic Frameworks
2021 StandoutNobel
Anion-exchange membranes in electrochemical energy systems
2014 Standout
Reactive molecular dynamics force field for the dissociation of light hydrocarbons on Ni(111)
2008
ReaxFF-lg: Correction of the ReaxFF Reactive Force Field for London Dispersion, with Applications to the Equations of State for Energetic Materials
2011
Covalent O–H Bonds as Electron Traps in Proton-Rich Rutile TiO2 Nanoparticles
2014 StandoutNobel
Comparison of thermal and catalytic cracking of 1-heptene from ReaxFF reactive molecular dynamics simulations
2013
Linking the electronic structure of solids to their thermodynamic and kinetic properties
2009
Hyperthermal Oxygen Interacting with Silicon Surfaces: Adsorption, Implantation, and Damage Creation
2011
Growth mechanisms and anisotropic softness–dependent conductivity of orientation-controllable metal–organic framework nanofilms
2023 StandoutNobel
Molecular dynamics simulations of the effects of vacancies on nickel self-diffusion, oxygen diffusion and oxidation initiation in nickel, using the ReaxFF reactive force field
2014
Jaguar: A high‐performance quantum chemistry software program with strengths in life and materials sciences
2013
A general purpose model for the condensed phases of water: TIP4P/2005
2005 Standout
Deep Eutectic Solvents: A Review of Fundamentals and Applications
2020 Standout
Recent Progress on Ferroelectric Polymer-Based Nanocomposites for High Energy Density Capacitors: Synthesis, Dielectric Properties, and Future Aspects
2016 Standout
Charge optimized many-body potential for theSi ∕ SiO 2
2007
Empirical variable-charge models for titanium oxides: A study in transferability
2004
On flexible force fields for metal–organic frameworks: Recent developments and future prospects
2018
Room-Temperature Dynamics of Vanishing Copper Nanoparticles Supported on Silica
2017
A comparison of methods for melting point calculation using molecular dynamics simulations
2012
Global optimization of parameters in the reactive force field ReaxFF for SiOH
2013
A consistent and accurateab initioparametrization of density functional dispersion correction (DFT-D) for the 94 elements H-Pu
2010 Standout
Adhesion and nonwetting-wetting transition in theAl / α − Al 2 O 3
2004
Maximally localized Wannier functions: Theory and applications
2012 Standout
Structural Dependence of Phase Transition and Dielectric Relaxation in Ferroelectric Poly(vinylidene fluoride−chlorotrifluoroethylene−trifluoroethylene)s
2008
Direct computation of parameters for accurate polarizable force fields
2014
A divide-and-conquer/cellular-decomposition framework for million-to-billion atom simulations of chemical reactions
2006
Tuning the structure and function of metal–organic frameworks via linker design
2014 Standout
ReaxFFMgH Reactive Force Field for Magnesium Hydride Systems
2005
High‐Porosity Metal‐Organic Framework Glasses
2023 StandoutNobel
PuReMD-GPU: A reactive molecular dynamics simulation package for GPUs
2014
Combustion of an Illinois No. 6 coal char simulated using an atomistic char representation and the ReaxFF reactive force field
2011
Enhancement of Local Piezoresponse in Polymer FerroelectricsviaNanoscale Control of Microstructure
2015
Understanding the Anisotropic Elastic Properties of Metal–Organic Frameworks at the Nanoscale: The Instructive Example of MOF-74
2021
Toward a robust and general molecular simulation method for computing solid-liquid coexistence
2004
Physical mechanism of anisotropic sensitivity in pentaerythritol tetranitrate from compressive-shear reaction dynamics simulations
2010
Phase Transitions and Ferroelectric Relaxor Behavior in P(VDF−TrFE−CFE) Terpolymers
2007
MOLECULAR DYNAMIC SIMULATIONS OF SOLID NITROMETHANE UNDER HIGH PRESSURES
2010
Metal–organic frameworks (MOFs) beyond crystallinity: amorphous MOFs, MOF liquids and MOF glasses
2021
The Computational Materials Design Facility (CMDF): A powerful framework for multi-paradigm multi-scale simulations
2005
Molecular Dynamics Study on the Influence of Additives on the High-Temperature Structural and Acidic Properties of ZSM-5 Zeolite
2013
Detection of community structures in networks via global optimization
2005
Broad Family of Carbon Nanoallotropes: Classification, Chemistry, and Applications of Fullerenes, Carbon Dots, Nanotubes, Graphene, Nanodiamonds, and Combined Superstructures
2015 Standout
REACTER: A Heuristic Method for Reactive Molecular Dynamics
2020
ReaxFF molecular dynamics simulations on lithiated sulfur cathode materials
2014
QM/MM: what have we learned, where are we, and where do we go from here?
2006
A reactive force field (ReaxFF) for zinc oxide
2008
Classical atomistic simulations of surfaces and heterogeneous interfaces with the charge-optimized many body (COMB) potentials
2013
Synthesis of Metal-Organic Frameworks (MOFs): Routes to Various MOF Topologies, Morphologies, and Composites
2011 Standout
Multi-paradigm multi-scale simulations for fuel cell catalysts and membranes
2006
Multiscale modeling of shock wave localization in porous energetic material
2018
ReaxFF Reactive Force Field Development and Applications for Molecular Dynamics Simulations of Ammonia Borane Dehydrogenation and Combustion
2010
Quantum Chemical Modeling of Zeolite-Catalyzed Methylation Reactions: Toward Chemical Accuracy for Barriers
2008
Quantum Mechanical Continuum Solvation Models
2005 Standout
Multistage reaction pathways in detonating high explosives
2014
Structures, Mechanisms, and Kinetics of Selective Ammoxidation and Oxidation of Propane over Multi-metal Oxide Catalysts
2008
Size-and phase-dependent structure of copper(ii ) oxide nanoparticles
2015
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
2004
Development and Validation of ReaxFF Reactive Force Field for Hydrocarbon Chemistry Catalyzed by Nickel
2010
Lithiation of silica through partial reduction
2012
ACKS2: Atom-condensed Kohn-Sham DFT approximated to second order
2013
Large-Scale Computations in Chemistry: A Bird’s Eye View of a Vibrant Field
2015
A New Dimension for Coordination Polymers and Metal–Organic Frameworks: Towards Functional Glasses and Liquids
2019 StandoutNobel
Absorption of CO2 and CS2 into the Hofmann-Type Porous Coordination Polymer: Electrostatic versus Dispersion Interactions
2013 StandoutNobel
Reactive Molecular Dynamics: Numerical Methods and Algorithmic Techniques
2012
Density-Dependent Liquid Nitromethane Decomposition: Molecular Dynamics Simulations Based on ReaxFF
2011
Metal–Organic Frameworks and Self-Assembled Supramolecular Coordination Complexes: Comparing and Contrasting the Design, Synthesis, and Functionality of Metal–Organic Materials
2012 Standout
Mechanochemistry: the varied applications of mechanical bond-breaking
2008
Carbon Cluster Formation during Thermal Decomposition of Octahydro-1,3,5,7-tetranitro-1,3,5,7-tetrazocine and 1,3,5-Triamino-2,4,6-trinitrobenzene High Explosives from ReaxFF Reactive Molecular Dynamics Simulations
2009
From Molecular Fragments to the Bulk: Development of a Neural Network Potential for MOF-5
2019
Crystal structure prediction using ab initio evolutionary techniques: Principles and applications
2006 Standout
Development of a Reactive Force Field for Iron−Oxyhydroxide Systems
2010
Development of the ReaxFF reactive force field for mechanistic studies of catalytic selective oxidation processes on BiMoO x
2006
Metal Oxides and Oxysalts as Anode Materials for Li Ion Batteries
2013 Standout
Computational modeling of structure and OH-anion diffusion in quaternary ammonium polysulfone hydroxide – Polymer electrolyte for application in electrochemical devices
2012
Works of Alejandro Strachan being referenced
Atomic origin of ultrafast resistance switching in nanoscale electrometallization cells
2015
Nanoscale Metal-Metal Contact Physics from Molecular Dynamics: The Strongest Contact Size
2010
Shock Waves in High-Energy Materials: The Initial Chemical Events in Nitramine RDX
2003
Coupled Thermal and Electromagnetic Induced Decomposition in the Molecular Explosive αHMX; A Reactive Molecular Dynamics Study
2014
Critical behavior in spallation failure of metals
2001
Maximum superheating and undercooling: Systematics, molecular dynamics simulations, and dynamic experiments
2003
Strain relaxation in Si/Ge/Si nanoscale bars from molecular dynamics simulations
2009
Density functional theory and molecular dynamics studies of the energetics and kinetics of electroactive polymers: PVDF and P(VDF-TrFE)
2004
Molecular modeling of the microstructure evolution during carbon fiber processing
2017
ReaxFFSiO Reactive Force Field for Silicon and Silicon Oxide Systems
2003
Molecular dynamics simulations and experimental studies of the thermomechanical response of an epoxy thermoset polymer
2012
Thermal decomposition of RDX from reactive molecular dynamics
2005
Molecular scale simulations on thermoset polymers: A review
2014
Phase diagram of MgO from density-functional theory and molecular-dynamics simulations
1999
Crack propagation in a Tantalum nano-slab
2001
Normal modes and frequencies from covariances in molecular dynamics or Monte Carlo simulations
2003
Nonequilibrium melting and crystallization of a model Lennard-Jones system
2004
Reply to “Comment on ‘Phase diagram of MgO from density-functional theory and molecular- dynamics simulations’ ”
2001
Thermal Decomposition of Condensed-Phase Nitromethane from Molecular Dynamics from ReaxFF Reactive Dynamics
2011
Molecular dynamics characterization of the contact between clean metallic surfaces with nanoscale asperities
2011
Structures and energetics of silicon nanotubes from molecular dynamics and density functional theory
2008
First-principles study of elastic mechanical responses to applied deformation of metal-organic frameworks
2017
Fragment recognition in molecular dynamics
1997
Mechanisms of Plastic Deformation of Metal–Organic Framework-5
2015
Ultrafast Chemistry under Nonequilibrium Conditions and the Shock to Deflagration Transition at the Nanoscale
2015