Citation Impact
Citing Papers
Efficient isonitrile hydration through encapsulation within a hexameric self-assembled capsule and selective inhibition by a photo-controllable competitive guest
2013
Multiwfn: A multifunctional wavefunction analyzer
2011 Standout
The Chemical Imagination at Work in Very Tight Places
2007 StandoutNobel
QM/MM Methods for Biomolecular Systems
2009 Standout
Average local ionization energy: A review
2010
Synthesis of Nitrogen‐Doped ZigZag‐Edge Peripheries: Dibenzo‐9a‐azaphenalene as Repeating Unit
2014
The calculations of excited-state properties with Time-Dependent Density Functional Theory
2012 Standout
Ab‐initiosimulations of materials using VASP: Density‐functional theory and beyond
2008 Standout
A transferable model for singlet-fission kinetics
2014 StandoutNobel
Density functional theory for transition metals and transition metal chemistry
2009
Synthesis with Perfect Atom Economy: Generation of Diazo Ketones by 1,3‐Dipolar Cycloaddition of Nitrous Oxide at Cyclic Alkynes under Mild Conditions
2011
Optoelectronic resistive random access memory for neuromorphic vision sensors
2019 Standout
Thiacycloalkynes for Copper‐Free Click Chemistry
2012 StandoutNobel
Towards the computational design of solid catalysts
2009 Standout
Oxygen vacancies enhance pseudocapacitive charge storage properties of MoO3−x
2016 Standout
Climbing the Density Functional Ladder: Nonempirical Meta–Generalized Gradient Approximation Designed for Molecules and Solids
2003 Standout
The Challenge of the So‐Called Electron Configurations of the Transition Metals
2006
Pushing the frontiers of density functionals by solving the fractional electron problem
2021 StandoutScienceNobel
Comparative assessment of a new nonempirical density functional: Molecules and hydrogen-bonded complexes
2003 Standout
Synthese mit perfekter Atomökonomie: Erzeugung von Diazoketonen durch 1,3‐dipolare Cycloaddition von Distickstoffmonoxid an cyclische Alkine unter milden Bedingungen
2011
Photoremovable Protecting Groups in Chemistry and Biology: Reaction Mechanisms and Efficacy
2012 Standout
Ammonolyzed MoO3 Nanobelts as Novel Cathode Material of Rechargeable Li‐Ion Batteries
2012
Diminished gradient dependence of density functionals: Constraint satisfaction and self-interaction correction
2007
Halogen bonding interactions with the [Mo3S7Cl6]2− cluster anion in the mixed valence salt [EDT-TTFI2]4[Mo3S7Cl6]·CH3CN
2008
Organic Photoredox Catalysis
2016 Standout
DFT+U Study of Properties of MoO3and Hydrogen Adsorption on MoO3(010)
2012
Das Distortion/Interaction‐Activation‐Strain‐Modell zur Analyse von Reaktionsgeschwindigkeiten
2017
Effect of the self-interaction error for three-electron bonds: On the development of new exchange-correlation functionals
2004
Analyzing Reaction Rates with the Distortion/Interaction‐Activation Strain Model
2017 Standout
Status and perspectives of CO2 conversion into fuels and chemicals by catalytic, photocatalytic and electrocatalytic processes
2013 Standout
Koopmans’ springs to life
2009
Asymptotic correction of the exchange–correlation kernel of time-dependent density functional theory for long-range charge-transfer excitations
2004
Screened hybrid density functionals applied to solids
2006 Standout
Expanded Theory of H- and J-Molecular Aggregates: The Effects of Vibronic Coupling and Intermolecular Charge Transfer
2018 Standout
On The Nature of the Halogen Bond
2014
Direct Calculation of Electron Transfer Parameters through Constrained Density Functional Theory
2006
Local hybrid functionals
2003
A new local density functional for main-group thermochemistry, transition metal bonding, thermochemical kinetics, and noncovalent interactions
2006 Standout
Challenges for Density Functional Theory
2011 Standout
Unveiling the Delicate Balance of Steric and Dispersion Interactions in Organocatalysis Using High-Level Computational Methods
2020 StandoutNobel
New advances in nanographene chemistry
2015 Standout
Density functional theory in surface chemistry and catalysis
2011 Standout
Catalytic Asymmetric Hydroalkoxylation of C–C Multiple Bonds
2021 StandoutNobel
Theoretical Study on the Spin-State Energy Splittings and Local Spin in Cationic [Re]−Cn−[Re] Complexes
2005
The impact of the self-interaction error on the density functional theory description of dissociating radical cations: Ionic and covalent dissociation limits
2003
Semiempirical hybrid density functional with perturbative second-order correlation
2006 Standout
Density functionals that are one- and two- are not always many-electron self-interaction-free, as shown for H2+, He2+, LiH+, and Ne2+
2007
Variational second order density matrix study of $\mathrm{F_3^-}$F3−: Importance of subspace constraints for size-consistency
2011
The Catalytic Asymmetric Intermolecular Prins Reaction
2021 StandoutNobel
Recent Advances in Polyoxometalate-Catalyzed Reactions
2015 Standout
WIEN2k: An APW+lo program for calculating the properties of solids
2020 Standout
Polyfluoride Anions, a Matrix-Isolation and Quantum-Chemical Investigation
2010
Mechanistic Insight into the Photoredox Catalysis of Anti-Markovnikov Alkene Hydrofunctionalization Reactions
2014
Bond Order Densities in Real Space
2019
Coarse-Grained (Multiscale) Simulations in Studies of Biophysical and Chemical Systems
2011 StandoutNobel
QM/MM study of electron addition on protein disulfide bonds
2006
Ab initio density functional theory: The best of both worlds?
2005
Ring Closure Dynamics of BTE-Based Photochromic Switches: Perfluoro- versus Perhydrocyclopentene Derivatives
2005 StandoutNobel
Linking Molybdenum–Sulfur Clusters for Electrocatalytic Hydrogen Evolution
2018 StandoutNobel
The dimer-approach to characterize opto-electronic properties of and exciton trapping and diffusion in organic semiconductor aggregates and crystals
2017
Investigating the Reactivity of Radical Cations: Experimental and Computational Insights into the Reactions of Radical Cations with Alcohol and p-Toluene Sulfonamide Nucleophiles
2012
A consistent and accurateab initioparametrization of density functional dispersion correction (DFT-D) for the 94 elements H-Pu
2010 Standout
Synthetic Organic Electrochemical Methods Since 2000: On the Verge of a Renaissance
2017 Standout
Long-range corrected double-hybrid density functionals
2009
Recent Advances in Electrocatalytic Hydrogen Evolution Using Nanoparticles
2019 Standout
Comparative Study on MoO3 and HxMoO3 Nanobelts: Structure and Electric Transport
2008
Local hybrid functionals: An assessment for thermochemical kinetics
2007
Insights into Current Limitations of Density Functional Theory
2008 StandoutScience
A comprehensive electron wavefunction analysis toolbox for chemists, Multiwfn
2024 Standout
Long-Range Corrected Hybrid Density Functionals with Improved Dispersion Corrections
2012
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
The Halogen Bond
2016 Standout
Advances in Copper Complexes as Anticancer Agents
2013 Standout
Electron momentum spectroscopy of metal carbonyls: a reinvestigation of the role of nuclear dynamics
2012
A peculiar quenching concentration dependence of photoinduced fragmentation in dithiane–carbonyl adducts: A mechanistic experimental and theoretical study
2009
Orbital- and state-dependent functionals in density-functional theory
2005
Halogen bonding in metal–organic–supramolecular networks
2009
Photochromism of Diarylethene Molecules and Crystals: Memories, Switches, and Actuators
2014 Standout
The Failure of Generalized Gradient Approximations (GGAs) and Meta-GGAs for the Two-Center Three-Electron Bonds in He2+, (H2O)2+, and (NH3)2+
2001
Electron hole formation in acidic zeolite catalysts
2004
Visible‐Light Photocatalysis: Does It Make a Difference in Organic Synthesis?
2018 Standout
Origin of Linear Free Energy Relationships: Exploring the Nature of the Off-Diagonal Coupling Elements in SN2 Reactions
2012 StandoutNobel
Hybrid functional with separated range
2005
CF2H, a Hydrogen Bond Donor
2017 Standout
Water Dissociation on α1-Hafnium and Ytterbium Substituted Dawson Polyoxotungstates: A Density Functional Theory Study
2008
Heterocyclic Nanographenes and Other Polycyclic Heteroaromatic Compounds: Synthetic Routes, Properties, and Applications
2016 Standout
Assessment of a long-range corrected hybrid functional
2006 Standout
Confinement-Controlled, Either syn- or anti-Selective Catalytic Asymmetric Mukaiyama Aldolizations of Propionaldehyde Enolsilanes
2021 StandoutNobel
Away from generalized gradient approximation: Orbital-dependent exchange-correlation functionals
2005
From the Kohn–Sham band gap to the fundamental gap in solids. An integer electron approach
2017
Spurious fractional charge on dissociated atoms: Pervasive and resilient self-interaction error of common density functionals
2006
Polycyclic aromatic azomethine ylides: a unique entry to extended polycyclic heteroaromatics
2014
Single-Reference ab Initio Methods for the Calculation of Excited States of Large Molecules
2005 Standout
Works of Benoı̂t Braı̈da being referenced
On the Nature of Blueshifting Hydrogen Bonds
2014
A Clear Correlation between the Diradical Character of 1,3-Dipoles and Their Reactivity toward Ethylene or Acetylene
2010
Symmetry-breaking and near-symmetry-breaking in three-electron-bonded radical cations
2001
Application of the Valence Bond Mixing Configuration Diagrams to Hypervalency in Trihalide Anions: A Challenge to the Rundle−Pimentel Model
2008
A Systematic Failing of Current Density Functionals: Overestimation of Two-Center Three-Electron Bonding Energies
1998
A valence bond view of isocyanides' electronic structure
2012
Single-Component Magnetic Conductors Based on Mo3S7 Trinuclear Clusters with Outer Dithiolate Ligands
2004
Structure–Property Relationships for Exciton and Charge Reorganization Energies of Dipolar Organic Semiconductors: A Combined Valence Bond Self-Consistent Field and Time-Dependent Hartree-Fock and DFT Study of Merocyanine Dyes
2015
Concerning the Structure of Hydrogen Molybdenum Bronze Phase III. A Combined Theoretical−Experimental Study
2005
The Quadruple Bonding in C2 Reproduces the Properties of the Molecule
2016
What Makes the Trifluoride Anion F3- So Special? A Breathing-Orbital Valence Bond ab Initio Study
2004
Methyl Substituent Effects in [HnX∴XHn]+ Three-Electron-Bonded Radical Cations (X = F, O, N, Cl, S, P; n = 1−3). An ab Initio Theoretical Study
2002
Physical interpretation and evaluation of the Kohn–Sham and Dyson components of the ε–I relations between the Kohn–Sham orbital energies and the ionization potentials
2003