Standout Papers
Citation Impact
Citing Papers
Valence bond theory for chemical dynamics
2006
Dynamic Pattern Formation in a Vesicle-Generating Microfluidic Device
2001 StandoutNobel
Towards large-scale, fully ab initio calculations of ionic liquids
2011
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
Probing Time-Dependent Molecular Dipoles on the Attosecond Time Scale
2013 StandoutNobel
Excitable CO Oxidation on Pt(110) under Nonuniform Coupling
2004 StandoutNobel
Generalized Neural-Network Representation of High-Dimensional Potential-Energy Surfaces
2007 Standout
Breakdown of the adiabatic Born–Oppenheimer approximation in graphene
2007 StandoutNobel
Stationary convection in a binary mixture
1991
Competing Patterns in a Convective Binary Mixture
1986
Stationary Convection in Binary Liquids: Pattern Selection by Modulation
1988
Spatiotemporal concentration patterns associated with the catalytic oxidation of CO and Au covered Pt(110) surfaces
1995 StandoutNobel
High-dimensional neural network potentials for metal surfaces: A prototype study for copper
2012
A fragment energy assembler method for Hartree-Fock calculations of large molecules
2006
The Effect of Spatial Modulations on Codimension-2 Bifurcations
1988
Structure and Nanostructure in Ionic Liquids
2015 Standout
Spatio-temporal complexity at the onset of convection in a binary fluid
1987
Model simulations of DNA denaturation dynamics
2001
Deuterium and carbon-13 kinetic isotope effects for the reaction of OH with CH4
1993
Computer Simulation of Liquids
2017 Standout
Transition between Fronts and Spiral Waves in a Bistable Surface Reaction
1995 StandoutNobel
A Nested Molecule-Independent Neural Network Approach for High-Quality Potential Fits
2005
Following steepest descent reaction paths. The use of higher energy derivatives with a b i n i t i o electronic structure methods
1990
Trajectory studies of SN2 nucleophilic substitution. III. Dynamical stereochemistry and energy transfer pathways for the Cl−+CH3Cl association and direct substitution reactions
1993
Molecular Reaction Dynamics
2005
Reservoir Management and Operations Models: A State‐of‐the‐Art Review
1985 Standout
The ONIOM Method and Its Applications
2015
Energetics and Dynamics of Enzymatic Reactions
2001 StandoutNobel
Linear instability and the codimension-2 region in binary fluid convection between rigid impermeable boundaries
1988
Traveling waves and pulses in a two-dimensional large-aspect-ratio system
1990
Neural network models of potential energy surfaces
1995
From concepts to algorithms for the characterization of reaction mechanisms. H2CS as a case study
1994
Energy transfer as a function of collision energy. IV. State-to-state cross sections for rotational-to-translational energy transfer in HF+Ne, Ar, and Kr
1982 StandoutNobel
Traveling waves and spatial variation in the convection of a binary mixture
1987
Functionalization of Graphene: Covalent and Non-Covalent Approaches, Derivatives and Applications
2012 Standout
Oscillatory reactions on single crystal surfaces
1993
Pattern formation outside of equilibrium
1993 Standout
A neural network potential-energy surface for the water dimer based on environment-dependent atomic energies and charges
2012
Modification of spatiotemporal pattern formation in an excitable medium by continuous variation of its intrinsic parameters: CO oxidation on Pt(110)
1994 StandoutNobel
Attosecond physics
2009 StandoutNobel
Catalytic iron-carbene intermediate revealed in a cytochrome c carbene transferase
2018 StandoutNobel
Coupled-cluster theory based upon the fragment molecular-orbital method
2005
Interparticle Coupling Effect on the Surface Plasmon Resonance of Gold Nanoparticles: From Theory to Applications
2007 Standout
Linear stability of experimental Soret convection
1988
Exact solution of the linear-stability problem for the onset of convection in binary fluid mixtures
1987
POLYRATE 4: A new version of a computer program for the calculation of chemical reaction rates for polyatomics
1992
A Simple, Exact Density-Functional-Theory Embedding Scheme
2012
General atomic and molecular electronic structure system
1993 Standout
Extension of linear-scaling divide-and-conquer-based correlation method to coupled cluster theory with singles and doubles excitations
2008 StandoutNobel
Folding of Oligoviologens Induced by Radical–Radical Interactions
2014 StandoutNobel
Regular and Irregular Patterns in Semiarid Vegetation
1999 StandoutScience
Electronic structure computations and theoretical chemical kinetics: developments at the interface
1994
First Principles Neural Network Potentials for Reactive Simulations of Large Molecular and Condensed Systems
2017
Convection in a Binary Mixture Heated from Below
1986
Nonperiodic time dependence at the onset of convection in a binary liquid mixture
1988
Optimized calculations of reaction paths and reaction-path functions for chemical reactions
1992
Femtosecond Activation of Reactions and the Concept of Nonergodic Molecules
1998 StandoutScienceNobel
Dispersion relations in a planar array of alternating organic and inorganic quantum wires
1996
Interpolated variational transition-state theory: Practical methods for estimating variational transition-state properties and tunneling contributions to chemical reaction rates from electronic structure calculations
1991
From Force Fields to Dynamics: Classical and Quantal Paths
1990 Science
Convection in binary fluid mixtures: Traveling waves and lateral currents
1988
Spontaneous skyrmion ground states in magnetic metals
2006 StandoutNature
Comparison of molecular dynamics and variational transition-state-theory calculations of the rate constant for H-atom association with the diamond {111} surface
1995
STARK SPECTROSCOPY: Applications in Chemistry, Biology, and Materials Science
1997
Diffraction oscillations in rotationally inelastic differential cross sections: HD+D2
1978
Chemistry with ADF
2001 Standout
Alternative linear-scaling methodology for the second-order Møller-Plesset perturbation calculation based on the divide-and-conquer method
2007 StandoutNobel
A dynamic reaction coordinate approach to a b i n i t i o reaction pathways: Application to the 1,5 hexadiene Cope rearrangement
1990
Hydroxyl Radical Recycling in Isoprene Oxidation Driven by Hydrogen Bonding and Hydrogen Tunneling: The Upgraded LIM1 Mechanism
2014
The determination of intrinsic reaction coordinates by density functional theory
1994
Ultrathin Organic Films Grown by Organic Molecular Beam Deposition and Related Techniques
1997 Standout
Environmental Implications of Hydroxyl Radicals (•OH)
2015 Standout
Femtosecond Surface Vibrational Spectroscopy of CO Adsorbed on Ru(001) during Desorption
2000 StandoutNobel
Structure of stochastic dynamics near fixed points
2005 StandoutNobel
Physically-Motivated Force Fields from Symmetry-Adapted Perturbation Theory
2013
Interpolated variational transition state theory and tunneling calculations of the rate constant of the reaction OH+CH4 at 223–2400 K
1993
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
Understanding Catalytic Activity Trends in the Oxygen Reduction Reaction
2018 Standout
Convection in binary mixtures: A Galerkin model with impermeable boundary conditions
1987
Desorption of CO from Ru(001) induced by near-infrared femtosecond laser pulses
2000 StandoutNobel
Flow patterns and nonlinear behavior of traveling waves in a convective binary fluid
1986
Theories of intramolecular vibrational energy transfer
1991
Representing high-dimensional potential-energy surfaces for reactions at surfaces by neural networks
2004
Energy transfer as a function of collision energy. III. State-to-state cross sections for rotational-to-translational energy transfer in HF+Ar
1980 StandoutNobel
Electrostatic Basis for Enzyme Catalysis
2006 StandoutNobel
High-dimensional neural-network potentials for multicomponent systems: Applications to zinc oxide
2011
A dual-level Shepard interpolation method for generating potential energy surfaces for dynamics calculations
1995
Quantum Theory of Dissociative Chemisorption on Metal Surfaces
2002
Energy density analysis (EDA) of cis, trans-enol isomerization in malonaldehyde, tropolone and 9-hydroxyphenalenone
2002
Codimension-2 bifurcations for convection in binary fluid mixtures
1984
Onset of convection in binary gas mixtures: Role of the Dufour effect
1992
Intramolecular Amide Stacking and Its Competition with Hydrogen Bonding in a Small Foldamer
2009
Trajectory studies of S N2 nucleophilic substitution. II. Nonstatistical central barrier recrossing in the Cl−+CH3Cl system
1992
Reaction path power series analysis of NH3 inversion
1990
Quantum Calculation of Molecular Energies and Energy Gradients in Solution by a Conductor Solvent Model
1998 Standout
On representing chemical environments
2013 Standout
Intramolecular energy transfer and mode-specific effects in unimolecular reactions of disilane
1991
Density Functionals with Broad Applicability in Chemistry
2008 Standout
Hopf Bifurcation to Convection near the Codimension-Two Point in aHe 3 He 4
1988
Atom-centered symmetry functions for constructing high-dimensional neural network potentials
2011
Rayleigh-Bénard convection and turbulence in liquid helium
1985
Coupling between adjacent crystal planes in heterogeneous catalysis by propagating reaction–diffusion waves
1994 StandoutNatureNobel
Calculations of Activation Entropies of Chemical Reactions in Solution
2000 StandoutNobel
Nucleus-Independent Chemical Shifts (NICS) as an Aromaticity Criterion
2005 Standout
Interpolating moving least-squares methods for fitting potential energy surfaces: Detailed analysis of one-dimensional applications
2003
Beats in internal vibrational energy redistribution in trans-stilbene — A study of the quantum and classical correspondence
1996
Theoretical Insight into Gate-Opening Adsorption Mechanism and Sigmoidal Adsorption Isotherm into Porous Coordination Polymer
2018 StandoutNobel
Mechanisms of Pulsed Laser Ablation of Biological Tissues
2003 Standout
Propagating and stationary structures in chemical reaction–diffusion systems
1985
Fermi resonance distortion of the Ru–CO stretching mode of CO adsorbed on Ru(001)
1998
Current Status of Transition-State Theory
1996 Standout
Multiconfiguration molecular mechanics algorithm for potential energy surfaces of chemical reactions
2000
Electrostatically Embedded Multiconfiguration Molecular Mechanics Based on the Combined Density Functional and Molecular Mechanical Method
2008
Pattern selection in binary-fluid convection at positive separation ratios
1989
Large systems at ab initio multireference level: A cheap treatment thanks to a division into fragments
2005
Absorption of CO2 and CS2 into the Hofmann-Type Porous Coordination Polymer: Electrostatic versus Dispersion Interactions
2013 StandoutNobel
Permutationally invariant potential energy surfaces in high dimensionality
2009 Standout
Saturation studies of H2O and HDO near 3400 cm−1 using intense picosecond laser pulses
1991
Molecular Mechanics for Chemical Reactions: A Standard Strategy for Using Multiconfiguration Molecular Mechanics for Variational Transition State Theory with Optimized Multidimensional Tunneling
2001
Finite-amplitude traveling-wave convection in binary fluid mixtures
1986
Transmission coefficient calculation for proton transfer in triosephosphate isomerase based on the reaction path potential method
2004
Stabilization and Structure Calculations for Noncovalent Interactions in Extended Molecular Systems Based on Wave Function and Density Functional Theories
2010
Interpolating moving least-squares methods for fitting potential energy surfaces: Applications to classical dynamics calculations
2004
An efficient implementation of the “cluster-in-molecule” approach for local electron correlation calculations
2006
Perovskites in catalysis and electrocatalysis
2017 StandoutScience
Variational transition-state theory and semiclassical tunnelling calculations with interpolated corrections: a new approach to interfacing electronic structure theory and dynamics for organic reactions
1994
Propagation Phenomena in a Bistable Reaction-Diffusion System
1982
Works of Michael A. Collins being referenced
Multi-dimensional potential energy surface determination by modified Shepard interpolation for a molecule–surface reaction: H2+ Pt(1 1 1)
2003
The fragment molecular orbital and systematic molecular fragmentation methods applied to water clusters
2012
Quantum simulations of nonlinear resonance and torsional dynamics
1994
Interpolated potential energy surface and classical dynamics for H3++HD and H3++D2
2003
Approximate ab initio energies by systematic molecular fragmentation
2005
Quantum dynamics on new potential energy surfaces for the H2+OH→H2O+H reaction
2001
Simple model of coherent energy transfer by Fermi resonance
1990
Potential energy surface for the reactions BeH2+HBeH+H2
1999
Learning to interpolate molecular potential energy surfaces with confidence: A Bayesian approach
1999
IMPLEMENTATION OF AN OPTIMIZATION MODEL FOR OPERATION OF A METROPOLITAN RESERVOIR SYSTEM1
1977
Rigorous derivation of reaction path degeneracy in transition state theory
1992
Rayleigh–Bénard instability in nonreactive binary fluids. I. Theory
1979
Model simulations of DNA dynamics
1995
Molecular potential-energy surfaces for chemical reaction dynamics
2002
Molecular potential energy surfaces by interpolation: Strategies for faster convergence
2004
Calculation of accurate imaginary frequencies and tunnelling coefficients for hydrogen abstraction reactions using IRCmax
2003
Determination of the intrinsic reaction coordinate: Comparison of gradient and local quadratic approximation methods
1988
Molecular potential energy surfaces constructed from interpolation of systematic fragment surfaces
2007
Intramolecular vibrational energy redistribution and trapping in centro-symmetric chains by Fermi resonance
1993
A classical trajectory study of the high CH and CD overtones in benzene and perdeuterobenzene
1987
Systematic Fragmentation Method and the Effective Fragment Potential: An Efficient Method for Capturing Molecular Energies
2009
Polariton trapping by a soliton near an excitonic resonance
1994
Scaling the reaction path potential
1990
Nonlinear resonance and torsional dynamics: Model simulations of HOOH and CH3OOCH3
1993
Interpolated potential energy surface and reaction dynamics for O(3P)+H3+(1A1′) and OH+(3Σ−)+H2(1Σg+)
1999
Accuracy and efficiency of electronic energies from systematic molecular fragmentation
2006
Chemical relaxation pulses and waves. Analysis of lowest order multiple time scale expansion
1978
Symmetry-invariant reaction-path potentials
1991
Molecular potential-energy surfaces by interpolation: Further refinements
1997
Interpolated potential-energy surface and reaction dynamics for BH++H2
2001
The Combined Fragmentation and Systematic Molecular Fragmentation Methods
2014
CH and CD overtone decay times in partially deuterated benzenes
1987
Electrochromism for doubly degenerate states. Application to Ru(diimine)2+3 complexes
1992
Convergence of molecular potential energy surfaces by interpolation: Application to the OH+H2→H2O+H reaction
1995
Interpolation of diabatic potential energy surfaces
2004
Probing the transition state via photoelectron and photodetachment spectroscopy of H 3 O −
2002
The derivation of opacity functions from experimental scattering data
1976
The utility of higher order derivatives in constructing molecular potential energy surfaces by interpolation
1995
Proton-transport catalysis, proton abstraction, and proton exchange in HF+HOC+ and H2O+HOC+ and analogous deuterated reactions
2003
Potential energy surfaces and dynamics for the reactions between C(3P) and H3+(1A1′)
1998
Application of the modified Shepard interpolation method to the determination of the potential energy surface for a molecule–surface reaction: H2+Pt(111)
2004
A model classical study of nonlinear resonance and torsional isomerization
1994
Application of interpolated potential energy surfaces to quantum reactive scattering
1999
Interpolated potential energy surface for abstraction and exchange reactions of NH3 + H and deuterated analogues
2005
Molecular potential energy surfaces by interpolation
1994
Rayleigh–Bénard instability in nonreactive binary fluids. II. Results
1979
Ab initio interpolated potential energy surface and classical reaction dynamics for HCO++H, HOC++H, and deuterated analogues
2006
First-Principles Theory for the H + H 2 O, D 2 O Reactions
2000 Science
Polyatomic molecular potential energy surfaces by interpolation in local internal coordinates
1998