Citation Impact
Citing Papers
Expansive discovery of chemically diverse structured macrocyclic oligoamides
2024 StandoutScienceNobel
Thermodynamic insight into stimuli-responsive behaviour of soft porous crystals
2018
Local Electronic Structure of Molecular Heterojunctions in a Single‐Layer 2D Covalent Organic Framework
2018 StandoutNobel
Chemistry of Soft Porous Crystals: Structural Dynamics and Gas Adsorption Properties
2020 StandoutNobel
Structural‐Deformation‐Energy‐Modulation Strategy in a Soft Porous Coordination Polymer with an Interpenetrated Framework
2020 StandoutNobel
Simple, reliable, and universal metrics of molecular planarity
2021
GROMACS: Fast, flexible, and free
2005 Standout
Atomic packing and short-to-medium-range order in metallic glasses
2006 StandoutNature
Machine learning accurate exchange and correlation functionals of the electronic density
2020
DSD-PBEP86: in search of the best double-hybrid DFT with spin-component scaled MP2 and dispersion corrections
2011
Tuning the balance between dispersion and entropy to design temperature-responsive flexible metal-organic frameworks
2018
Local Polar Fluctuations in Lead Halide Perovskite Crystals
2017 StandoutNobel
Membrane protein sequestering by ionic protein–lipid interactions
2011 StandoutNatureNobel
Revealing the role of organic cations in hybrid halide perovskite CH3NH3PbI3
2015
Polarizable Force Fields
2012
DFT/CC investigation of physical adsorption on a graphite (0001) surface
2010
Role and effective treatment of dispersive forces in materials: Polyethylene and graphite crystals as test cases
2008
Polarizable Water Model for the Coarse-Grained MARTINI Force Field
2010
Effect of the damping function in dispersion corrected density functional theory
2011 Standout
Controlling protein assembly on inorganic crystals through designed protein interfaces
2019 StandoutNatureNobel
New tools provide a second look at HDV ribozyme structure, dynamics and cleavage
2014 StandoutNobel
An enumerative stepwise ansatz enables atomic-accuracy RNA loop modeling
2011
Pushing the frontiers of density functionals by solving the fractional electron problem
2021 StandoutScienceNobel
Metal–organic and covalent organic frameworks as single-site catalysts
2017
An Assessment of Theoretical Methods for Nonbonded Interactions: Comparison to Complete Basis Set Limit Coupled-Cluster Potential Energy Curves for the Benzene Dimer, the Methane Dimer, Benzene−Methane, and Benzene−H2S
2009
Predicting anisotropic displacement parameters using molecular dynamics: density functional theory plus dispersion modelling of thermal motion in benzophenone
2013
Perspective: Fifty years of density-functional theory in chemical physics
2014
Reconsidering Dispersion Potentials: Reduced Cutoffs in Mesh-Based Ewald Solvers Can Be Faster Than Truncation
2013
Two- and three-body interatomic dispersion energy contributions to binding in molecules and solids
2010
Thermodynamically Consistent Force Fields for the Assembly of Inorganic, Organic, and Biological Nanostructures: The INTERFACE Force Field
2012
Computer Simulation of Liquids
2017 Standout
1.14*CM1A-LBCC: Localized Bond-Charge Corrected CM1A Charges for Condensed-Phase Simulations
2017
Bidirectional Photomodulation of Surface Tension in Langmuir Films
2016 StandoutNobel
Basis set consistent revision of the S22 test set of noncovalent interaction energies
2010
Measurement of the ground-state distributions in bistable mechanically interlocked molecules using slow scan rate cyclic voltammetry
2011 StandoutNobel
Supramolecular Double-Helix Formation by Diastereoisomeric Conformations of Configurationally Enantiomeric Macrocycles
2016 StandoutNobel
A near linear-scaling smooth local coupled cluster algorithm for electronic structure
2006
Assessing electronic structure approaches for gas-ligand interactions in metal-organic frameworks: The CO2-benzene complex
2014
Performance of various density-functional approximations for cohesive properties of 64 bulk solids
2018
Simple way to apply nonlocal van der Waals functionals within all-electron methods
2017
Reticular Electronic Tuning of Porphyrin Active Sites in Covalent Organic Frameworks for Electrocatalytic Carbon Dioxide Reduction
2017 StandoutNobel
Sequence–Structure–Binding Relationships Reveal Adhesion Behavior of the Car9 Solid-Binding Peptide: An Integrated Experimental and Simulation Study
2020 StandoutNobel
The Nonlocal Kernel in van der Waals Density Functionals as an Additive Correction: An Extensive Analysis with Special Emphasis on the B97M-V and ωB97M-V Approaches
2018
An efficient algorithm for the density-functional theory treatment of dispersion interactions
2009
Tinker 8: Software Tools for Molecular Design
2018
Ion-dependent protein–surface interactions from intrinsic solvent response
2021 StandoutNobel
Investigation of the benzene-dimer potential energy surface: DFT/CCSD(T) correction scheme
2008
Comprehensive Benchmark of Association (Free) Energies of Realistic Host–Guest Complexes
2015
Catalytic Asymmetric Hydroalkoxylation of C–C Multiple Bonds
2021 StandoutNobel
Benzene adsorbed on metals: Concerted effect of covalency and van der Waals bonding
2012
Experimentally-Based Recommendations of Density Functionals for Predicting Properties in Mechanically Interlocked Molecules
2008 StandoutNobel
Signature properties of water: Their molecular electronic origins
2015
Force Field Benchmark of Organic Liquids: Density, Enthalpy of Vaporization, Heat Capacities, Surface Tension, Isothermal Compressibility, Volumetric Expansion Coefficient, and Dielectric Constant
2011
WIEN2k: An APW+lo program for calculating the properties of solids
2020 Standout
Solvent dramatically affects protein structure refinement
2008 StandoutNobel
Strong Light-Matter Interactions in Heterostructures of Atomically Thin Films
2013 StandoutScienceNobel
Analyzing the errors of DFT approximations for compressed water systems
2014
A generally applicable atomic-charge dependent London dispersion correction
2019
Alternative linear-scaling methodology for the second-order Møller-Plesset perturbation calculation based on the divide-and-conquer method
2007 StandoutNobel
Engineering Biomolecular Self‐Assembly at Solid–Liquid Interfaces
2020 StandoutNobel
A consistent and accurateab initioparametrization of density functional dispersion correction (DFT-D) for the 94 elements H-Pu
2010 Standout
Energy decomposition analysis of covalent bonds and intermolecular interactions
2009
Long-range corrected double-hybrid density functionals
2009
Hydrogen-bond kinetics in liquid water
1996 StandoutNature
Computational design of mechanically coupled axle-rotor protein assemblies
2022 StandoutScienceNobel
Convergence of the CCSD(T) Correction Term for the Stacked Complex Methyl Adenine−Methyl Thymine: Comparison with Lower-Cost Alternatives
2009
Assessment of the Performance of the M05−2X and M06−2X Exchange-Correlation Functionals for Noncovalent Interactions in Biomolecules
2008
Accurate Intermolecular Interaction Energies from a Combination of MP2 and TDDFT Response Theory
2009
ff19SB: Amino-Acid-Specific Protein Backbone Parameters Trained against Quantum Mechanics Energy Surfaces in Solution
2019
Polarizable force fields for molecular dynamics simulations of biomolecules
2015
Bicomponent Supramolecular Architectures at the Vacuum–Solid Interface
2017
Canonical sampling through velocity rescaling
2007 Standout
A Push-Button Molecular Switch
2009 StandoutNobel
Rungs 1 to 4 of DFT Jacob’s ladder: Extensive test on the lattice constant, bulk modulus, and cohesive energy of solids
2016
A comprehensive electron wavefunction analysis toolbox for chemists, Multiwfn
2024 Standout
Mechanical Bonds and Topological Effects in Radical Dimer Stabilization
2014 StandoutNobel
GROMACS: High performance molecular simulations through multi-level parallelism from laptops to supercomputers
2015 Standout
Chiral Phosphoric Acid Catalyzed Conversion of Epoxides into Thiiranes: Mechanism, Stereochemical Model, and New Catalyst Design
2021 StandoutNobel
Systematic optimization of long-range corrected hybrid density functionals
2008 Standout
Influence of Constitution and Charge on Radical Pairing Interactions in Tris-radical Tricationic Complexes
2016 StandoutNobel
Density Functionals with Broad Applicability in Chemistry
2008 Standout
From Molecules to Frameworks to Superframework Crystals
2021 StandoutNobel
Molecular Graph Paper
2017 StandoutNobel
How van der Waals interactions determine the unique properties of water
2016
The S66x8 benchmark for noncovalent interactions revisited: explicitly correlated ab initio methods and density functional theory
2016
Describing Both Dispersion Interactions and Electronic Structure Using Density Functional Theory: The Case of Metal−Phthalocyanine Dimers
2009
Quantum Mechanical Continuum Solvation Models
2005 Standout
Mechanically Stabilized Tetrathiafulvalene Radical Dimers
2011 StandoutNobel
Efficient and Accurate Double-Hybrid-Meta-GGA Density Functionals—Evaluation with the Extended GMTKN30 Database for General Main Group Thermochemistry, Kinetics, and Noncovalent Interactions
2010
Fast Parallel Algorithms for Short-Range Molecular Dynamics
1995 Standout
Theoretical Insight into Gate-Opening Adsorption Mechanism and Sigmoidal Adsorption Isotherm into Porous Coordination Polymer
2018 StandoutNobel
The MRCC program system: Accurate quantum chemistry from water to proteins
2020
Stapled β-Hairpins Featuring 4-Mercaptoproline
2021 StandoutNobel
How Accurate Is Density Functional Theory at Predicting Dipole Moments? An Assessment Using a New Database of 200 Benchmark Values
2018
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
Good Practices in Free-Energy Calculations
2010
Stabilization and Structure Calculations for Noncovalent Interactions in Extended Molecular Systems Based on Wave Function and Density Functional Theories
2010
Minimal Basis Iterative Stockholder: Atoms in Molecules for Force-Field Development
2016
Self-Assembly of Colloidal Nanocrystals: From Intricate Structures to Functional Materials
2016 Standout
DFT-D3 Study of Some Molecular Crystals
2014
An Adsorbate Discriminatory Gate Effect in a Flexible Porous Coordination Polymer for Selective Adsorption of CO2 over C2H2
2016 StandoutNobel
A smooth particle mesh Ewald method
1995 Standout
Works of Robert A. DiStasio being referenced
Many‐Body Dispersion Interactions in Molecular Crystal Polymorphism
2013
Current Status of the AMOEBA Polarizable Force Field
2010
Many-body van der Waals interactions in molecules and condensed matter
2014
Dual electrocatalysis enables enantioselective hydrocyanation of conjugated alkenes
2020
The 1,4-phenylenediisocyanide dimer: gas-phase properties and insights into organic self-assembled monolayers
2009
An improved algorithm for analytical gradient evaluation in resolution‐of‐the‐identity second‐order Møller‐Plesset perturbation theory: Application to alanine tetrapeptide conformational analysis
2007
Accurate and Efficient Method for Many-Body van der Waals Interactions
2012
The individual and collective effects of exact exchange and dispersion interactions on the ab initio structure of liquid water
2014
Wavelike charge density fluctuations and van der Waals interactions at the nanoscale
2016 Science
Dispersion-corrected Møller–Plesset second-order perturbation theory
2009
Semiempirical Double-Hybrid Density Functional with Improved Description of Long-Range Correlation
2008
Publisher’s Note: “Dispersion-corrected Møller–Plesset second-order perturbation theory” [J. Chem. Phys. 131, 094106 (2009)]
2009
Hard Numbers for Large Molecules: Toward Exact Energetics for Supramolecular Systems
2014
First-Principles Models for van der Waals Interactions in Molecules and Materials: Concepts, Theory, and Applications
2017
On the T-shaped structures of the benzene dimer
2007
Non-Covalent Interactions with Dual-Basis Methods: Pairings for Augmented Basis Sets
2009
Analytical nuclear gradients for the range-separated many-body dispersion model of noncovalent interactions
2015
Collective many-body van der Waals interactions in molecular systems
2012
A Resolution-Of-The-Identity Implementation of the Local Triatomics-In-Molecules Model for Second-Order Møller−Plesset Perturbation Theory with Application to Alanine Tetrapeptide Conformational Energies
2005
Numerical Study on the Partitioning of the Molecular Polarizability into Fluctuating Charge and Induced Atomic Dipole Contributions
2015
Dual-basis second-order Møller-Plesset perturbation theory: A reduced-cost reference for correlation calculations
2006
Optimized spin-component scaled second-order Møller-Plesset perturbation theory for intermolecular interaction energies
2007