Citation Impact
Citing Papers
Structural‐Deformation‐Energy‐Modulation Strategy in a Soft Porous Coordination Polymer with an Interpenetrated Framework
2020 StandoutNobel
Single-molecule, single-particle fluorescence imaging of TiO2-based photocatalytic reactions
2010
Force Fields for Protein Simulations
2003
Continuum and discrete calculation of fractional contributions to solvation free energy
2003
Electrostatic component of solvation: Comparison of SCRF continuum models
2003
Effects of London dispersion on the isomerization reactions of large organic molecules: a density functional benchmark study
2010
Parameterization of charge model 3 for AM1, PM3, BLYP, and B3LYP
2003
Energies, structures, and electronic properties of molecules in solution with the C‐PCM solvation model
2003 Standout
Chlorinated volatile organic compounds (Cl-VOCs) in environment — sources, potential human health impacts, and current remediation technologies
2014
Unravelling the Shuttling Mechanism in a Photoswitchable Multicomponent Bistable Rotaxane
2008 StandoutNobel
Density functional theory for transition metals and transition metal chemistry
2009
One Century of Aryne Chemistry
2003 Standout
An Electrochemically and Thermally Switchable Donor–Acceptor [c2]Daisy Chain Rotaxane
2014 StandoutNobel
Membrane protein sequestering by ionic protein–lipid interactions
2011 StandoutNatureNobel
Semiempirical GGA‐type density functional constructed with a long‐range dispersion correction
2006 Standout
Computation of hydration free energies of organic solutes with an implicit water model
2006
A Bioorthogonal Reaction of N‐Oxide and Boron Reagents
2015 StandoutNobel
Effect of the damping function in dispersion corrected density functional theory
2011 Standout
Biosynthesis and function of polyacetylenes and allied natural products
2008
Can Fulvenes Form from Enediynes? A Systematic High-Level Computational Study on Parent and Benzannelated Enediyne and Enyne−Allene Cyclizations
2001
Accurate Calculation of the Heats of Formation for Large Main Group Compounds with Spin-Component Scaled MP2 Methods
2005
Resonant Photoconductance of Molecular Junctions Formed in Gold Nanoparticle Arrays
2011 StandoutNobel
Close agreement between the orientation dependence of hydrogen bonds observed in protein structures and quantum mechanical calculations
2004 StandoutNobel
Electronic states of Cu(111)/C6H6. A dielectric continuum approach and a heterogeneous solvation model
2002
Continuum solvation models: Dissecting the free energy of solvation
2003
Theoretical Calculation of pKa Using the Cluster−Continuum Model
2002
The M06 suite of density functionals for main group thermochemistry, thermochemical kinetics, noncovalent interactions, excited states, and transition elements: two new functionals and systematic testing of four M06-class functionals and 12 other functionals
2007 Standout
Absolute Potential of the Standard Hydrogen Electrode and the Problem of Interconversion of Potentials in Different Solvents
2010
Fullerene/Thiol-Terminated Molecules
2009
Computer Simulation of Liquids
2017 Standout
Organic Photoredox Catalysis
2016 Standout
DFTB3: Extension of the Self-Consistent-Charge Density-Functional Tight-Binding Method (SCC-DFTB)
2011
Computing Redox Potentials in Solution: Density Functional Theory as A Tool for Rational Design of Redox Agents
2002
Self-Assembled Monolayers of Thiolates on Metals as a Form of Nanotechnology
2005 Standout
Dye-Sensitized Solar Cells
2010 Standout
Supramolecular Double-Helix Formation by Diastereoisomeric Conformations of Configurationally Enantiomeric Macrocycles
2016 StandoutNobel
Functionalization of Graphene: Covalent and Non-Covalent Approaches, Derivatives and Applications
2012 Standout
Solvation in octanol: parametrization of the continuum MST model
2001
Attosecond physics
2009 StandoutNobel
Catalytic iron-carbene intermediate revealed in a cytochrome c carbene transferase
2018 StandoutNobel
Noble Metal Nanocrystals: Plasmon Electron Transfer Photochemistry and Single-Molecule Raman Spectroscopy
2008 StandoutNobel
Reply to Comment on “A Universal Approach to Solvation Modeling”
2009
Calculated Hydration Free Energies of Small Organic Molecules Using a Nonlinear Dielectric Continuum Model
2002
Aqueous Solvation Free Energies of Ions and Ion−Water Clusters Based on an Accurate Value for the Absolute Aqueous Solvation Free Energy of the Proton
2006 Standout
New Universal Solvation Model and Comparison of the Accuracy of the SM5.42R, SM5.43R, C-PCM, D-PCM, and IEF-PCM Continuum Solvation Models for Aqueous and Organic Solvation Free Energies and for Vapor Pressures
2004
The Sonogashira Reaction: A Booming Methodology in Synthetic Organic Chemistry
2007 Standout
A Universal Approach to Solvation Modeling
2008
Computer Simulation of the Chemical Catalysis of DNA Polymerases: Discriminating between Alternative Nucleotide Insertion Mechanisms for T7 DNA Polymerase
2003 StandoutNobel
Computational chemistry study of reactions, equilibrium and kinetics of chemical CO2 absorption
2007
Strain-induced helical chirality in polyaromatic systems
2016 StandoutNobel
Synthesis and Structure of a Helical Diindenophenanthrene with Four Congested Phenyl Substituents as a Molecular Spiral Staircase
2004
A Hafnium-Based Metal–Organic Framework as an Efficient and Multifunctional Catalyst for Facile CO2 Fixation and Regioselective and Enantioretentive Epoxide Activation
2014 StandoutNobel
Heterogeneous solvation: An ab initio approach
2001
A New Concept Linking Observable Stable Isotope Fractionation to Transformation Pathways of Organic Pollutants
2005
Photoinduced Electron Transfer at Molecule−Metal Interfaces
2006
SM6: A Density Functional Theory Continuum Solvation Model for Calculating Aqueous Solvation Free Energies of Neutrals, Ions, and Solute−Water Clusters
2005
New developments in the polarizable continuum model for quantum mechanical and classical calculations on molecules in solution
2002 Standout
Self-Consistent Reaction Field Model for Aqueous and Nonaqueous Solutions Based on Accurate Polarized Partial Charges
2007
Mechanism of Oxidative Shuttling for [2]Rotaxane in a Stoddart−Heath Molecular Switch: Density Functional Theory Study with Continuum-Solvation Model
2006
Electron Transport in Molecular Wire Junctions
2003 StandoutScience
A consistent and accurateab initioparametrization of density functional dispersion correction (DFT-D) for the 94 elements H-Pu
2010 Standout
Progress in Modeling of Protein Structures and Interactions
2005 StandoutScienceNobel
Perspective on Foundations of Solvation Modeling: The Electrostatic Contribution to the Free Energy of Solvation
2008
Toward Control of the Metal−Organic Interfacial Electronic Structure in Molecular Electronics: A First-Principles Study on Self-Assembled Monolayers of π-Conjugated Molecules on Noble Metals
2007
The MARTINI Force Field: Coarse Grained Model for Biomolecular Simulations
2007 Standout
Realistic Cluster Modeling of Electron Transport and Trapping in Solvated TiO2 Nanoparticles
2012 StandoutNobel
Catalytic Mechanism and Performance of Computationally Designed Enzymes for Kemp Elimination
2008 StandoutNobel
Graphitic Carbon Nitride (g-C3N4)-Based Photocatalysts for Artificial Photosynthesis and Environmental Remediation: Are We a Step Closer To Achieving Sustainability?
2016 Standout
Electronic structure and electron dynamics at molecule?metal interfaces: implications for molecule-based electronics
2004
GROMACS: High performance molecular simulations through multi-level parallelism from laptops to supercomputers
2015 Standout
Polarization Effects in Aqueous and Nonaqueous Solutions
2007
Chiral Phosphoric Acid Catalyzed Conversion of Epoxides into Thiiranes: Mechanism, Stereochemical Model, and New Catalyst Design
2021 StandoutNobel
One-Electron Oxidation and Reduction Potentials of Nitroxide Antioxidants: A Theoretical Study
2007
The Challenge of Micropollutants in Aquatic Systems
2006 StandoutScience
Analysis of a dinitro-based molecular device
2002
Activation of olefins via asymmetric Brønsted acid catalysis
2018 StandoutScienceNobel
A chemistry and material perspective on lithium redox flow batteries towards high-density electrical energy storage
2015 StandoutNobel
Discovery of blue singlet exciton fission molecules via a high-throughput virtual screening and experimental approach
2019 StandoutNobel
Quantum Mechanical Continuum Solvation Models
2005 Standout
Single-Ion Solvation Free Energies and the Normal Hydrogen Electrode Potential in Methanol, Acetonitrile, and Dimethyl Sulfoxide
2006
Charge Model 4 and Intramolecular Charge Polarization
2007
Extension of the PDDG/PM3 Semiempirical Molecular Orbital Method to Sulfur, Silicon, and Phosphorus
2005
Generation and Detection of Reactive Oxygen Species in Photocatalysis
2017 Standout
Absorption of CO2 and CS2 into the Hofmann-Type Porous Coordination Polymer: Electrostatic versus Dispersion Interactions
2013 StandoutNobel
Kinetic Isotope Effects in the Thermal C2−C6 Cyclization of Enyne-allenes: Experimental Evidence Supports a Stepwise Mechanism
2005
Simulations of inorganic–bioorganic interfaces to discover new materials: insights, comparisons to experiment, challenges, and opportunities
2016
Control of Surface Wettability Using Tripodal Light-Activated Molecular Motors
2014 StandoutNobel
Stabilization and Structure Calculations for Noncovalent Interactions in Extended Molecular Systems Based on Wave Function and Density Functional Theories
2010
Energy Level Modification in Lead Sulfide Quantum Dot Thin Films through Ligand Exchange
2014 StandoutNobel
Carbon Dioxide Capture in Metal–Organic Frameworks
2011 Standout
Universal Solvation Model Based on Solute Electron Density and on a Continuum Model of the Solvent Defined by the Bulk Dielectric Constant and Atomic Surface Tensions
2009 Standout
Ab initio molecular dynamics with a continuum solvation model
2003
Extension of the MST model to the IEF formalism: HF and B3LYP parametrizations
2005
On the energetics of translocon-assisted insertion of charged transmembrane helices into membranes
2010 StandoutNobel
Parametrizing PCM to Obtain Solvation Free Energies from Group Contributions. 1
2006
Structural Characterization of Organothiolate Adlayers on Gold: The Case of Rigid, Aromatic Backbones
2001
How Well Does Microsolvation Represent Macrosolvation? A Test Case: Dynamics of Decarboxylation of 4-Pyridylacetic Acid Zwitterion
2002
Quantum-Chemical Predictions of Absolute Standard Redox Potentials of Diverse Organic Molecules and Free Radicals in Acetonitrile
2005
VBPCM: A Valence Bond Method that Incorporates a Polarizable Continuum Model
2004
ULTRAFAST ELECTRON TRANSFER AT THE MOLECULE-SEMICONDUCTOR NANOPARTICLE INTERFACE
2005
Theoretical Characterization of Oxoanion, XOmn-, Solvation
2003
Insights into Enhanced Visible-Light Photocatalytic Hydrogen Evolution of g-C3N4and Highly Reduced Graphene Oxide Composite: The Role of Oxygen
2015
Works of Paul Winget being referenced
Enthalpies of formation from B3LYP calculations
2004
AM1* parameters for phosphorus, sulfur and chlorine
2003
Reductive Dechlorination of 1,1,2,2-Tetrachloroethane
2002
Charge Model 3: A Class IV Charge Model Based on Hybrid Density Functional Theory with Variable Exchange
2002
Prediction of Vapor Pressures from Self-Solvation Free Energies Calculated by the SM5 Series of Universal Solvation Models
2000
Reductive Dechlorination of 1,1,2,2-Tetrachloroethane
2002
Interfacial Electronic Structure in Thiolate Self-Assembled Monolayers: Implication for Molecular Electronics
2000
Towards a ??next generation?? neglect of diatomic differential overlap based semiempirical molecular orbital technique
2003
Universal solvation model based on conductor-like screening model
2000
Computation of equilibrium oxidation and reduction potentials for reversible and dissociative electron-transfer reactions in solution
2004
Prediction of Soil Sorption Coefficients Using a Universal Solvation Model
2000
Extension of the platform of applicability of the SM5.42R universal solvation model
1999
Biradical and Zwitterionic Cyclizations of Oxy-Substituted Enyne-Allenes
2001
Electronic-Structure Theory of Organic Semiconductors: Charge-Transport Parameters and Metal/Organic Interfaces
2013
Parametrization of a Universal Solvation Model for Molecules Containing Silicon
2002
Transparent Conducting Oxides of Relevance to Organic Electronics: Electronic Structures of Their Interfaces with Organic Layers
2013
Computational electrochemistry: aqueous one-electron oxidation potentials for substituted anilines
2000