Citation Impact
Citing Papers
Independent gradient model based on Hirshfeld partition: A new method for visual study of interactions in chemical systems
2022 Standout
Expansive discovery of chemically diverse structured macrocyclic oligoamides
2024 StandoutScienceNobel
Combining Topological and Steric Constraints for the Preparation of Heteroleptic Copper(I) Complexes
2014 StandoutNobel
Stochastic thermodynamics, fluctuation theorems and molecular machines
2012 Standout
Absolute binding free energy calculations: On the accuracy of computational scoring of protein–ligand interactions
2010 StandoutNobel
Supramolecular Binding Thermodynamics by Dispersion‐Corrected Density Functional Theory
2012 Standout
Enantioselective total synthesis of the indole alkaloid 16-episilicine
2009
Sulfone-containing covalent organic frameworks for photocatalytic hydrogen evolution from water
2018 Standout
Refinement of the AMBER Force Field for Nucleic Acids: Improving the Description of α/γ Conformers
2007 Standout
Challenges in protein-folding simulations
2010
Fast and Accurate Modeling of Molecular Atomization Energies with Machine Learning
2012 Standout
The calculations of excited-state properties with Time-Dependent Density Functional Theory
2012 Standout
Polarization effects in molecular mechanical force fields
2009
Nature of Base Stacking: Reference Quantum‐Chemical Stacking Energies in Ten Unique B‐DNA Base‐Pair Steps
2006
The road to fully programmable protein catalysis
2022 StandoutNatureNobel
The R.E.D. tools: advances in RESP and ESP charge derivation and force field library building
2010 Standout
Simple indole alkaloids and those with a nonrearranged monoterpenoid unit
2010 Standout
Highly reversible zinc metal anode for aqueous batteries
2018 Standout
Molecular modeling and dynamics studies with explicit inclusion of electronic polarizability: theory and applications
2009
Natural and synthetic bioactive inhibitors of glycogen synthase kinase
2016
Improving the efficiency and convergence of geometry optimization with the polarizable continuum model: New energy gradients and molecular surface tessellation
2004
Transcription Factor NRF2 as a Therapeutic Target for Chronic Diseases: A Systems Medicine Approach
2018 Standout
The MM/PBSA and MM/GBSA methods to estimate ligand-binding affinities
2015 Standout
Solvation free energies of molecules. The most stable anionic tautomers of uracil
2008 StandoutNobel
Substituent effects in halogen bonding complexes between aromatic donors and acceptors: a comprehensive ab initio study
2011
The SAMPL2 blind prediction challenge: introduction and overview
2010
Partition of protein solvation into group contributions from molecular dynamics simulations
2004
Toward accurate relative energy predictions of the bioactive conformation of drugs
2008
Modeling nucleic acids
2012 StandoutNobel
Dispersion and repulsion contributions to the solvation free energy: Comparison of quantum mechanical and classical approaches in the polarizable continuum model
2006
Computational study of anion solvation in nitrobenzene
2007
Continuous surface charge polarizable continuum models of solvation. I. General formalism
2010 Standout
The ORCA quantum chemistry program package
2020 Standout
Computer Simulation of Liquids
2017 Standout
MST study of group contributions for alkane derivatives: effect of the charge normalization
2003
On the Performance of Continuum Solvation Methods. A Comment on “Universal Approaches to Solvation Modeling”
2009
Solvation of monovalent anions in formamide and methanol: Parameterization of the IEF-PCM model
2007
1,3-Dipolar Cycloaddition Reactions of Azomethine Ylides with Carbonyl Dipolarophiles Yielding Oxazolidine Derivatives
2016
Inhibiting Polysulfide Shuttling with a Graphene Composite Separator for Highly Robust Lithium-Sulfur Batteries
2018 StandoutNobel
An Automated Force Field Topology Builder (ATB) and Repository: Version 1.0
2011 Standout
Effect of the Solute Cavity on the Solvation Energy and its Derivatives within the Framework of the Gaussian Charge Scheme
2019
Reply to Comment on “A Universal Approach to Solvation Modeling”
2009
Routine Microsecond Molecular Dynamics Simulations with AMBER on GPUs. 2. Explicit Solvent Particle Mesh Ewald
2013 Standout
Covalent Organic Frameworks: Design, Synthesis, and Functions
2020 Standout
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
Dynamically Polarizable Water Potential Based on Multipole Moments Trained by Machine Learning
2009
Optimization of the Additive CHARMM All-Atom Protein Force Field Targeting Improved Sampling of the Backbone ϕ, ψ and Side-Chain χ1 and χ2 Dihedral Angles
2012 Standout
Biomolecular Simulations of Halogen Bonds with a GROMOS Force Field
2018
Predicting Hydration Free Energies of Neutral Compounds by a Parametrization of the Polarizable Continuum Model
2005
Characterization of Redox States of Ru(OH2)(Q)(tpy)2+ (Q = 3,5-di-tert-butyl-1,2-benzoquinone, tpy = 2,2′:6′,2″-terpyridine) and Related Species through Experimental and Theoretical Studies
2009
Probing Eudesmane Cation−π Interactions in Catalysis by Aristolochene Synthase with Non-canonical Amino Acids
2011
Imperfections and their passivation in halide perovskite solar cells
2019 Standout
Design of electrocatalysts for oxygen- and hydrogen-involving energy conversion reactions
2015 Standout
A Hafnium-Based Metal–Organic Framework as an Efficient and Multifunctional Catalyst for Facile CO2 Fixation and Regioselective and Enantioretentive Epoxide Activation
2014 StandoutNobel
Ion‐Migration Inhibition by the Cation–π Interaction in Perovskite Materials for Efficient and Stable Perovskite Solar Cells
2018
SM6: A Density Functional Theory Continuum Solvation Model for Calculating Aqueous Solvation Free Energies of Neutrals, Ions, and Solute−Water Clusters
2005
Electron Injection from Copper Diimine Sensitizers into TiO2: Structural Effects and Their Implications for Solar Energy Conversion Devices
2015 StandoutNobel
A consistent and accurateab initioparametrization of density functional dispersion correction (DFT-D) for the 94 elements H-Pu
2010 Standout
Glycogen synthase kinase 3 (GSK-3) inhibitors: a patent update (2014-2015)
2016
Potential Energy Curves for Cation−π Interactions: Off-Axis Configurations Are Also Attractive
2009
Application of polarizable ellipsoidal force field model to pnicogen bonds
2015
NCI analysis of the interaction cation⋯π in complexes with molecular bowls derived from fullerene
2014
A comprehensive electron wavefunction analysis toolbox for chemists, Multiwfn
2024 Standout
Chiral Phosphoric Acid Catalyzed Conversion of Epoxides into Thiiranes: Mechanism, Stereochemical Model, and New Catalyst Design
2021 StandoutNobel
A review of surfactants as corrosion inhibitors and associated modeling
2017 Standout
Solvation of monovalent anions in acetonitrile and N,N-dimethylformamide: Parameterization of the IEF-PCM model
2006
On representing chemical environments
2013 Standout
The Halogen Bond
2016 Standout
Large-Scale Validation of a Quantum Mechanics Based Scoring Function: Predicting the Binding Affinity and the Binding Mode of a Diverse Set of Protein−Ligand Complexes
2005
Charge-Dependent Cavity Radii for an Accurate Dielectric Continuum Model of Solvation with Emphasis on Ions: Aqueous Solutes with Oxo, Hydroxo, Amino, Methyl, Chloro, Bromo, and Fluoro Functionalities
2008
Visible‐Light Photocatalysis: Does It Make a Difference in Organic Synthesis?
2018 Standout
Synthesis, characterization, and biomedical assessment of novel bisimidazole–coumarin conjugates
2021 Standout
Quantum Mechanical Continuum Solvation Models
2005 Standout
Halogens in Protein–Ligand Binding Mechanism: A Structural Perspective
2019
Selective binding in different adsorption sites of a 2D covalent organic framework
2017
Software update: The ORCA program system—Version 5.0
2022 Standout
Good Practices in Free-Energy Calculations
2010
Principles and Applications of Halogen Bonding in Medicinal Chemistry and Chemical Biology
2012 Standout
Frontiers in Molecular Dynamics Simulations of DNA
2011
Functionalised Nitrogen Heterocycles and the Search for New Antibacterials and Bioactives
2020
PTRAJ and CPPTRAJ: Software for Processing and Analysis of Molecular Dynamics Trajectory Data
2013 Standout
Adding Explicit Solvent Molecules to Continuum Solvent Calculations for the Calculation of Aqueous Acid Dissociation Constants
2006
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
Parametrizing PCM to Obtain Solvation Free Energies from Group Contributions. 1
2006
Proton-Coupled Electron Transfer
2012 Standout
Prescribed drugs containing nitrogen heterocycles: an overview
2020 Standout
Performance of SM6, SM8, and SMD on the SAMPL1 Test Set for the Prediction of Small-Molecule Solvation Free Energies
2009
Simulating the Effect of DNA Polymerase Mutations on Transition-State Energetics and Fidelity: Evaluating Amino Acid Group Contribution and Allosteric Coupling for Ionized Residues in Human Pol β
2006 StandoutNobel
Works of Ignacio Soteras being referenced
The impact of monovalent ion force field model in nucleic acids simulations
2009
Boron‐Based Dipolar Multicomponent Reactions: Simple Generation of Substituted Aziridines, Oxazolidines and Pyrrolidines
2010
Induction effects in metal cation–benzene complexes
2008
Parametrization of halogen bonds in the CHARMM general force field: Improved treatment of ligand–protein interactions
2016
Performance of the IEF-MST solvation continuum model in the SAMPL2 blind test prediction of hydration and tautomerization free energies
2010
Structure-Directed Reversion in the π-Facial Stereoselective Alkylation of Chiral Bicyclic Lactams
2008
Continuum solvation models: Dissecting the free energy of solvation
2003
Polarizable Intermolecular Potentials for Water and Benzene Interacting with Halide and Metal Ions
2009
Modeling Induction Phenomena in Intermolecular Interactions with an Ab Initio Force Field
2007
Group contributions to the solvation free energy from MST continuum calculations
2004
5-Imino-1,2,4-Thiadiazoles: First Small Molecules As Substrate Competitive Inhibitors of Glycogen Synthase Kinase 3
2012
Exploring the Binding Sites of Glycogen Synthase Kinase 3. Identification and Characterization of Allosteric Modulation Cavities
2011
Derivation of Distributed Models of Atomic Polarizability for Molecular Simulations
2007
MST Continuum Study of the Hydration Free Energies of Monovalent Ionic Species
2005
Extension of the MST model to the IEF formalism: HF and B3LYP parametrizations
2005