Citation Impact
Citing Papers
Perspective: Machine learning potentials for atomistic simulations
2016
LAMMPS - a flexible simulation tool for particle-based materials modeling at the atomic, meso, and continuum scales
2021 Standout
Studies of Proton Translocations in Biological Systems: Simulating Proton Transport in Carbonic Anhydrase by EVB-Based Models
2004 StandoutNobel
Fast and Accurate Modeling of Molecular Atomization Energies with Machine Learning
2012 Standout
Machine learning for molecular and materials science
2018 StandoutNature
Neural network potential-energy surfaces in chemistry: a tool for large-scale simulations
2011
Electrostatic Origin of the Catalytic Power of Enzymes and the Role of Preorganized Active Sites
1998 StandoutNobel
Gaussian Approximation Potentials: The Accuracy of Quantum Mechanics, without the Electrons
2010 Standout
High Efficiency Carrier Multiplication in PbSe Nanocrystals: Implications for Solar Energy Conversion
2004 Standout
Energy-free machine learning force field for aluminum
2017
Generalized Neural-Network Representation of High-Dimensional Potential-Energy Surfaces
2007 Standout
Highly Efficient Ultrafast Electron Injection from the Singlet MLCT Excited State of Copper(I) Diimine Complexes to TiO2 Nanoparticles
2012 StandoutNobel
Semiconductor-mediated photodegradation of pollutants under visible-light irradiation
2010 Standout
The computer simulation of proton transport in water
1999
Heterogeneity of functional groups in a metal–organic framework displays magic number ratios
2015 StandoutNobel
Ab Initio Evaluation of the Potential Surface for General Base- Catalyzed Methanolysis of Formamide: A Reference Solution Reaction for Studies of Serine Proteases
2000 StandoutNobel
High-dimensional neural network potentials for metal surfaces: A prototype study for copper
2012
Neural network interatomic potential for the phase change material GeTe
2012
Toward the rational design of non-precious transition metal oxides for oxygen electrocatalysis
2015 Standout
Transport in Proton Conductors for Fuel-Cell Applications: Simulations, Elementary Reactions, and Phenomenology
2004 Standout
Energetics of the Catalytic Reaction of Ribonuclease A: A Computational Study of Alternative Mechanisms
1998 StandoutNobel
Computer Simulation of Liquids
2017 Standout
A Nested Molecule-Independent Neural Network Approach for High-Quality Potential Fits
2005
Interaction of H, O and OH with metal surfaces
1999
Electron-Transfer Dynamics at GaAs Surface Quantum Wells
1998
Energetics and Dynamics of Enzymatic Reactions
2001 StandoutNobel
Quantum Dynamics Simulations of Interfacial Electron Transfer in Sensitized TiO2 Semiconductors
2003
Dye-Sensitized Solar Cells
2010 Standout
Effect of Solvent Discreteness on Solvation
1998 StandoutNobel
Molecular dynamics simulation of the first electron transfer step in the oxygen reduction reaction
2002
Metadynamics Simulations of the High-Pressure Phases of Silicon Employing a High-Dimensional Neural Network Potential
2008
Hydroxide Adsorption on Ag(110) Electrodes: An in Situ Second Harmonic Generation and ex Situ Electron Diffraction Study
2004 StandoutNobel
A neural network potential-energy surface for the water dimer based on environment-dependent atomic energies and charges
2012
Crystal structure prediction via particle-swarm optimization
2010 Standout
Electrochemical proton-coupled electron transfer: Beyond the golden rule
2009
Recent advancements in Pt and Pt-free catalysts for oxygen reduction reaction
2015 Standout
Theoretical Formulation of Nonadiabatic Electrochemical Proton-Coupled Electron Transfer at Metal−Solution Interfaces
2008
Centroid molecular dynamics: A quantum dynamics method suitable for the parallel computer
2000
Stratified construction of neural network based interatomic models for multicomponent materials
2017
First-principles interatomic potentials for ten elemental metals via compressed sensing
2015
Implicit Solvation Models: Equilibria, Structure, Spectra, and Dynamics
1999 Standout
PANNA: Properties from Artificial Neural Network Architectures
2020
Quantifying Free Energy Profiles of Proton Transfer Reactions in Solution and Proteins by Using a Diabatic FDFT Mapping
2008 StandoutNobel
Neural Network Models of Potential Energy Surfaces: Prototypical Examples
2004
First Principles Neural Network Potentials for Reactive Simulations of Large Molecular and Condensed Systems
2017
Quantum versus classical electron transfer energy as reaction coordinate for the aqueous Ru2+/Ru3+ redox reaction
2005
Diabatic free energy curves and coordination fluctuations for the aqueous Ag+∕Ag2+ redox couple: A biased Born-Oppenheimer molecular dynamics investigation
2006
Potential Energy Surfaces Fitted by Artificial Neural Networks
2010
Proton-Transfer Dynamics in the Activation of Cytochrome P450eryF
2002
Recent advances and applications of machine learning in solid-state materials science
2019 Standout
How Important Are Quantum Mechanical Nuclear Motions in Enzyme Catalysis?
1996 StandoutNobel
Understanding the thermal properties of amorphous solids using machine-learning-based interatomic potentials
2018
Deep Eutectic Solvents: A Review of Fundamentals and Applications
2020 Standout
A derivation of centroid molecular dynamics and other approximate time evolution methods for path integral centroid variables
1999
Electron Injection from Copper Diimine Sensitizers into TiO2: Structural Effects and Their Implications for Solar Energy Conversion Devices
2015 StandoutNobel
Solvation and reorganization energies in polarizable molecular and continuum solvents
1997
The nature of the hydrated excess proton in water
1999 StandoutNature
The quantum dynamics of an excess proton in water
1996
A stringent test of the cavity concept in continuum dielectrics
1997 StandoutNobel
Ab initioquality neural-network potential for sodium
2010
Progress in Ab Initio QM/MM Free-Energy Simulations of Electrostatic Energies in Proteins: Accelerated QM/MM Studies of pKa, Redox Reactions and Solvation Free Energies
2008 StandoutNobel
Transition State Dynamics and Relaxation Processes in Solutions: A Frontier of Physical Chemistry
1996
Chemical Reactions and Solvation at Liquid Interfaces: A Microscopic Perspective
1996
Organic Reactions in Aqueous Media with a Focus on Carbon−Carbon Bond Formations: A Decade Update
2005 Standout
Reductive Cleavage of the Carbon−Halogen Bond in Simple Methyl and Methylene Halides. Reactions of the Methyl Radical and Carbene at the Polarized Electrode/Aqueous Solution Interface
2001
Representing high-dimensional potential-energy surfaces for reactions at surfaces by neural networks
2004
Chemistry and Properties of Nanocrystals of Different Shapes
2005 Standout
High-dimensional neural-network potentials for multicomponent systems: Applications to zinc oxide
2011
Quantifying the Mechanism of Phosphate Monoester Hydrolysis in Aqueous Solution by Evaluating the Relevant Ab Initio QM/MM Free-Energy Surfaces
2013 StandoutNobel
On representing chemical environments
2013 Standout
Microscopic Based Density Matrix Treatments of Electron-Transfer Reactions in Condensed Phases
1999 StandoutNobel
Model system-bath Hamiltonian and nonadiabatic rate constants for proton-coupled electron transfer at electrode-solution interfaces
2008
Nonadiabatic Molecular Dynamics Simulation of Light-Induced Electron Transfer from an Anchored Molecular Electron Donor to a Semiconductor Acceptor
2002
Atom-centered symmetry functions for constructing high-dimensional neural network potentials
2011
Origin of the Catalytic Power of Acetylcholinesterase: Computer Simulation Studies
1998 StandoutNobel
Quantum Mechanical Continuum Solvation Models
2005 Standout
Ultrafast electron injection from metal polypyridyl complexes to metal-oxide nanocrystalline thin films
2004
Mechanism of Oxidation Reactions Catalyzed by Cytochrome P450 Enzymes
2004 Standout
Current Status of Transition-State Theory
1996 Standout
Simultaneous fitting of a potential-energy surface and its corresponding force fields using feedforward neural networks
2009
Ultrafast Electron Transfer Dynamics from Molecular Adsorbates to Semiconductor Nanocrystalline Thin Films
2001
Titanium Dioxide Nanomaterials: Synthesis, Properties, Modifications, and Applications
2007 Standout
Addressing uncertainty in atomistic machine learning
2017
Influence of Thermal Fluctuations on Interfacial Electron Transfer in Functionalized TiO2 Semiconductors
2005
A review on the visible light active titanium dioxide photocatalysts for environmental applications
2012 Standout
Combined Experimental and DFT-TDDFT Computational Study of Photoelectrochemical Cell Ruthenium Sensitizers
2005 Standout
Perovskites in catalysis and electrocatalysis
2017 StandoutScience
How Does GAP Catalyze the GTPase Reaction of Ras?: A Computer Simulation Study
2000 StandoutNobel
Proton-Coupled Electron Transfer
2012 Standout
ZnO Nanostructures for Dye‐Sensitized Solar Cells
2009 Standout
A Comparative Study of Hydroxide Adsorption on the (111), (110), and (100) Faces of Silver with Cyclic Voltammetry, Ex Situ Electron Diffraction, and In Situ Second Harmonic Generation
2004 StandoutNobel
Structure and Chemistry of Cytochrome P450
2005 Standout
Competing nucleation pathways in a mixture of oppositely charged colloids: Out-of-equilibrium nucleation revisited
2009
Works of August Calhoun being referenced
Electrochemical Bond-Breaking Reactions: A Comparison of Large Scale Simulation Results with Analytical Theory
1999
Neural network models of potential energy surfaces
1995
Calculation of solvent free energies for heterogeneous electron transfer at the water–metal interface: Classical versus quantum behavior
1995
The computer simulation of correlated electron transfer across the electrode/electrolyte interface involving multiple redox species
1998
A first-principles simulation of the semiconductor/water interface
1997
Large-scale computer simulation of an electrochemical bond-breaking reaction
1999
A theory for electron transfer across the electrode/electrolyte interface involving more than one redox ion
1997
Isotope Effects in Electron Transfer across the Electrode−Electrolyte Interface: A Measure of Solvent Mode Quantization
1998
Electron Transfer Across the Electrode/Electrolyte Interface: Influence of Redox Ion Mobility and Counterions
1996
Computer simulation of electron transfer processes across the electrode|electrolyte interface: a treatment of solvent and electrode polarizability
1998
Quantum-effects in elementary surface reactions: carbon monoxide diffusion on nickel(111)
1993
Hyper-parallel algorithms for centroid molecular dynamics: application to liquid para-hydrogen
1996