Citation Impact
Citing Papers
SuFEx-enabled, agnostic discovery of covalent inhibitors of human neutrophil elastase
2019 StandoutNobel
Catalysis by dihydrofolate reductase and other enzymes arises from electrostatic preorganization, not conformational motions
2011 StandoutNobel
Diversity oriented clicking delivers β-substituted alkenyl sulfonyl fluorides as covalent human neutrophil elastase inhibitors
2022 StandoutNobel
Solar-to-hydrogen efficiency of more than 9% in photocatalytic water splitting
2023 StandoutNature
Structural features of [NiFeSe] and [NiFe] hydrogenases determining their different properties: a computational approach
2012
QM/MM Methods for Biomolecular Systems
2009 Standout
Molecular basis of [FeFe]-hydrogenase function
2013
Density functional theory for transition metals and transition metal chemistry
2009
Kinetics and thermodynamics of gas diffusion in a NiFe hydrogenase
2011
Fine‐Tuning the Electronic Properties of Highly Stable Organometallic CuIII Complexes Containing Monoanionic Macrocyclic Ligands
2005
The EVB as a quantitative tool for formulating simulations and analyzing biological and chemical reactions
2009 StandoutNobel
Palladium‐Catalyzed anti‐Markovnikov Oxidation of Terminal Alkenes
2014 StandoutNobel
The Nature of [PdCl2(C2H4)(H2O)] as an Active Species in the Wacker Process: New Insights from Ab Initio Molecular Dynamics Simulations
2012
The mechanism of inhibition by H2 of H2-evolution by hydrogenases
2013
d‐Band Catalysis in Electrochemistry
2006
Controlling protein assembly on inorganic crystals through designed protein interfaces
2019 StandoutNatureNobel
At the dawn of the 21st century: Is dynamics the missing link for understanding enzyme catalysis?
2009 StandoutNobel
Nanocrystal Quantum Dots: From Discovery to Modern Development
2021 StandoutNobel
The role of ligands in electron transport in nanocrystal solids
2020
Quantitative exploration of the molecular origin of the activation of GTPase
2013 StandoutNobel
Effect of Ions on the Structure of Water: Structure Making and Breaking
2009 Standout
3d Transition Metals for C–H Activation
2018 Standout
Reply to Karplus: Conformational dynamics have no role in the chemical step
2010 StandoutNobel
Time-Dependent Properties of Liquid Water: A Comparison of Car−Parrinello and Born−Oppenheimer Molecular Dynamics Simulations
2006
Perspective on Diabatic Models of Chemical Reactivity as Illustrated by the Gas-Phase SN2 Reaction of Acetate Ion with 1,2-Dichloroethane
2009
Exploring the nature of the translocon-assisted protein insertion
2012 StandoutNobel
Electrolytes and Interphases in Li-Ion Batteries and Beyond
2014 Standout
Converting structural information into an allosteric-energy-based picture for elongation factor Tu activation by the ribosome
2011 StandoutNobel
Computer Simulation of Liquids
2017 Standout
The ONIOM Method and Its Applications
2015
Multidimensional SuFEx Click Chemistry: Sequential Sulfur(VI) Fluoride Exchange Connections of Diverse Modules Launched From An SOF4 Hub
2017 StandoutNobel
Ketosteroid isomerase provides further support for the idea that enzymes work by electrostatic preorganization
2010 StandoutNobel
Catalytic iron-carbene intermediate revealed in a cytochrome c carbene transferase
2018 StandoutNobel
Challenges for Density Functional Theory
2011 Standout
Ion-dependent protein–surface interactions from intrinsic solvent response
2021 StandoutNobel
Quantifying Free Energy Profiles of Proton Transfer Reactions in Solution and Proteins by Using a Diabatic FDFT Mapping
2008 StandoutNobel
Benchmarking Hydrogen Evolving Reaction and Oxygen Evolving Reaction Electrocatalysts for Solar Water Splitting Devices
2015 Standout
Electrostatic origin of the mechanochemical rotary mechanism and the catalytic dwell of F1-ATPase
2011 StandoutNobel
Design and understanding of encapsulated perovskite solar cells to withstand temperature cycling
2017
Hydrogenases
2014 Standout
Free Energies of Chemical Reactions in Solution and in Enzymes with Ab Initio Quantum Mechanics/Molecular Mechanics Methods
2008
Electronic Structure Modeling of Electrochemical Reactions at Electrode/Electrolyte Interfaces in Lithium Ion Batteries
2012
Metadynamics: a method to simulate rare events and reconstruct the free energy in biophysics, chemistry and material science
2008
Understanding and Tuning the Catalytic Bias of Hydrogenase
2012
Coarse-Grained (Multiscale) Simulations in Studies of Biophysical and Chemical Systems
2011 StandoutNobel
Realistic simulation of the activation of voltage-gated ion channels
2012 StandoutNobel
The electronic structure of liquid water within density-functional theory
2005
Ab initio calculation of proton-coupled electron transfer rates using the external-potential representation: A ubiquinol complex in solution
2007
Aerobic Copper-Catalyzed Organic Reactions
2013 Standout
A consistent and accurateab initioparametrization of density functional dispersion correction (DFT-D) for the 94 elements H-Pu
2010 Standout
Maximally localized Wannier functions: Theory and applications
2012 Standout
Quantifying the Molecular-Scale Aqueous Response to the Mica Surface
2017
Nonadiabatic QM/MM Simulations of Fast Charge Transfer in Escherichia coli DNA Photolyase
2011
Voltage-Driven Conformational Switching with Distinct Raman Signature in a Single-Molecule Junction
2018 StandoutNobel
Recent Advances in Electrocatalytic Hydrogen Evolution Using Nanoparticles
2019 Standout
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
Perspective: Defining and quantifying the role of dynamics in enzyme catalysis
2016 Nobel
Identification of Highly Active Fe Sites in (Ni,Fe)OOH for Electrocatalytic Water Splitting
2015 Standout
Perspective on Diabatic Models of Chemical Reactivity as Illustrated by the Gas-Phase SN2 Reaction of Acetate Ion with 1,2-Dichloroethane
2008
Engineering heterogeneous semiconductors for solar water splitting
2014 Standout
Graphitic Carbon Nitride (g-C3N4)-Based Photocatalysts for Artificial Photosynthesis and Environmental Remediation: Are We a Step Closer To Achieving Sustainability?
2016 Standout
On Unjustifiably Misrepresenting the EVB Approach While Simultaneously Adopting It
2009 StandoutNobel
Colloquium: Strong-field phenomena in periodic systems
2018 StandoutNobel
Electron Tunneling Pathways and Role of Adenine in Repair of Cyclobutane Pyrimidine Dimer by DNA Photolyase
2012 StandoutNobel
Role of protein frame and solvent for the redox properties of azurin from Pseudomonas aeruginosa
2006
Cocatalysts for Selective Photoreduction of CO2into Solar Fuels
2019 Standout
The Molecular Basis for Binding of an Electron Transfer Protein to a Metal Oxide Surface
2017
Unraveling the Role of the Protein Environment for [FeFe]-Hydrogenase: A New Application of Coarse-Graining
2013
Energetics and Kinetics of Primary Charge Separation in Bacterial Photosynthesis
2008
Direct simulation of electron transfer using ring polymer molecular dynamics: Comparison with semiclassical instanton theory and exact quantum methods
2011
Challenges for commercializing perovskite solar cells
2018 StandoutScience
Theoretical Insight into Gate-Opening Adsorption Mechanism and Sigmoidal Adsorption Isotherm into Porous Coordination Polymer
2018 StandoutNobel
Origin of Linear Free Energy Relationships: Exploring the Nature of the Off-Diagonal Coupling Elements in SN2 Reactions
2012 StandoutNobel
An Advanced Ni–Fe Layered Double Hydroxide Electrocatalyst for Water Oxidation
2013 Standout
Interheme electron tunneling in cytochrome c oxidase
2010
Covalently bonded single-molecule junctions with stable and reversible photoswitched conductivity
2016 Science
Determining complete electron flow in the cofactor photoreduction of oxidized photolyase
2013 StandoutNobel
Thermodynamic theory of multi-electron transfer reactions: Implications for electrocatalysis
2010
A Perovskite Oxide Optimized for Oxygen Evolution Catalysis from Molecular Orbital Principles
2011 StandoutScienceNobel
On the energetics of translocon-assisted insertion of charged transmembrane helices into membranes
2010 StandoutNobel
Proton-Coupled Electron Transfer
2012 Standout
Exploring challenges in rational enzyme design by simulating the catalysis in artificial kemp eliminase
2010 StandoutNobel
Works of Jochen Blumberger being referenced
Insight into the Mechanism of the Ru2+–Ru3+ Electron Self‐Exchange Reaction from Quantitative Rate Calculations
2010
Free energies for biological electron transfer from QM/MM calculation: method, application and critical assessment
2008
Formamide Hydrolysis in Alkaline Aqueous Solution: Insight from Ab Initio Metadynamics Calculations
2006
A microscopic model for gas diffusion dynamics in a [NiFe]-hydrogenase
2011
The oxidative inactivation of FeFe hydrogenase reveals the flexibility of the H-cluster
2014
Aerobic Damage to [FeFe]‐Hydrogenases: Activation Barriers for the Chemical Attachment of O2
2014
Hematite(001)-liquid water interface from hybrid density functional-based molecular dynamics
2016
Charge constrained density functional molecular dynamics for simulation of condensed phase electron transfer reactions
2009
Density-functional molecular-dynamics study of the redox reactions of two anionic, aqueous transition-metal complexes
2005
Prediction of Reorganization Free Energies for Biological Electron Transfer: A Comparative Study of Ru-Modified Cytochromes and a 4-Helix Bundle Protein
2010
Multiscale Simulation Reveals Multiple Pathways for H2 and O2 Transport in a [NiFe]-Hydrogenase
2011
Ab Initio Molecular Dynamics Simulation of the Aqueous Ru2+/Ru3+ Redox Reaction: The Marcus Perspective
2005
Free Energy of Oxidation of Metal Aqua Ions by an Enforced Change of Coordination
2004
Ab initio molecular dynamics simulation of redox reactions in solution
2005
Charge Transport in Molecular Materials: An Assessment of Computational Methods
2017
Free energy calculation of water addition coupled to reduction of aqueous RuO4−
2007
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
Electronic Structure and Solvation of Copper and Silver Ions: A Theoretical Picture of a Model Aqueous Redox Reaction
2004
Cuaq+/Cuaq2+ Redox Reaction Exhibits Strong Nonlinear Solvent Response Due to Change in Coordination Number
2008
Mechanistic insight into the blocking of CO diffusion in [NiFe]-hydrogenase mutants through multiscale simulation
2012
Micro-focused X-ray diffraction characterization of high-quality [6,6]-phenyl-C61-butyric acid methyl ester single crystals without solvent impurities
2013
Reorganization Free Energies for Long-Range Electron Transfer in a Porphyrin-Binding Four-Helix Bundle Protein
2006
Electron flow in multiheme bacterial cytochromes is a balancing act between heme electronic interaction and redox potentials
2014
Peptide Hydrolysis in Thermolysin: Ab Initio QM/MM Investigation of the Glu143-Assisted Water Addition Mechanism
2007
Electronic coupling matrix elements from charge constrained density functional theory calculations using a plane wave basis set
2010
Multi-haem cytochromes inShewanella oneidensisMR-1: structures, functions and opportunities
2014
Reorganization free energies and quantum corrections for a model electron self-exchange reaction: comparison of polarizable and non-polarizable solvent models
2008
Thermodynamics of Electron Flow in the Bacterial Deca-heme Cytochrome MtrF
2012
Density functional calculation of the electronic absorption spectrum of Cu+ and Ag+ aqua ions
2004