Citation Impact
Citing Papers
Occurrence of the potent mutagens 2- nitrobenzanthrone and 3-nitrobenzanthrone in fine airborne particles
2019 Standout
High-mobility transport anisotropy and linear dichroism in few-layer black phosphorus
2014 Standout
Computing chiroptical properties with first‐principles theoretical methods: Background and illustrative examples
2009
QM/MM Methods for Biomolecular Systems
2009 Standout
Electron Sharing and Anion–π Recognition in Molecular Triangular Prisms
2013 StandoutNobel
A mechanistic study of the electrochemical oxygen reduction on the model semiconductor n-Ge(100) by ATR-IR and DFT
2013
Machine learning for molecular and materials science
2018 StandoutNature
Tyrosyl radicals in Photosystem II
2004
The molecular properties of nitrobenzanthrone isomers and their mutagenic activities
2013
Nanoparticles functionalised with reversible molecular and supramolecular switches
2010 StandoutNobel
Applications of advanced hybrid organic–inorganic nanomaterials: from laboratory to market
2011 Standout
Stimulated Release of Size‐Selected Cargos in Succession from Mesoporous Silica Nanoparticles
2012 StandoutNobel
Semiempirical GGA‐type density functional constructed with a long‐range dispersion correction
2006 Standout
Mesoporous Silica Nanoparticles: Synthesis, Biocompatibility and Drug Delivery
2012 Standout
Towards chemical accuracy for the thermodynamics of large molecules: new hybrid density functionals including non-local correlation effects
2006
Synthesis of dihydronaphthofurandiones and dihydrofuroquinolinediones with trypanocidal activity and analysis of their stereoelectronic properties
2004
Controlled Release of Guest Molecules from Mesoporous Silica Particles Based on a pH‐Responsive Polypseudorotaxane Motif
2007
Effect of the damping function in dispersion corrected density functional theory
2011 Standout
Stereochemical Communication within a Chiral Ion Pair Catalyst
2015 StandoutNobel
Electron Delocalization in a Rigid Cofacial Naphthalene‐1,8:4,5‐bis(dicarboximide) Dimer
2014 StandoutNobel
Accurate Molecular Van Der Waals Interactions from Ground-State Electron Density and Free-Atom Reference Data
2009 Standout
First-principle-based MD description of azobenzene molecular rods
2012 StandoutNobel
Accurate Calculation of the Heats of Formation for Large Main Group Compounds with Spin-Component Scaled MP2 Methods
2005
Photoexpulsion of Surface-Grafted Ruthenium Complexes and Subsequent Release of Cytotoxic Cargos to Cancer Cells from Mesoporous Silica Nanoparticles
2013 StandoutNobel
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
Controlled-Access Hollow Mechanized Silica Nanocontainers
2009 StandoutNobel
The ORCA quantum chemistry program package
2020 Standout
Enhanced Photoresponsive Ultrathin Graphitic-Phase C3N4Nanosheets for Bioimaging
2012 Standout
Vibrational Coherence in Electron Donor−Acceptor Complexes
1999
A complete basis set model chemistry. VII. Use of the minimum population localization method
2000 Standout
Copper Active Sites in Biology
2014 Standout
Mapping of Functional Groups in Metal-Organic Frameworks
2013 StandoutScienceNobel
Hydrogen-Bonding Effects on Free-Radical Properties
2000
Organic Mixed‐Valence Compounds: A Playground for Electrons and Holes
2011
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
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
An Evaluation of Harmonic Vibrational Frequency Scale Factors
2007 Standout
Combined Quantum Mechanical and Molecular Mechanical Simulations of One- and Two-Electron Reduction Potentials of Flavin Cofactor in Water, Medium-Chain Acyl-CoA Dehydrogenase, and Cholesterol Oxidase
2007
Electrophilicity Index
2006 Standout
Controlled Release of Guest Molecules from Mesoporous Silica Particles Based on a pH‐Responsive Polypseudorotaxane Motif
2007
Toward reliable density functional methods without adjustable parameters: The PBE0 model
1999 Standout
Semiempirical hybrid density functional with perturbative second-order correlation
2006 Standout
Chemically Optimizing Operational Efficiency of Molecular Rotary Motors
2014 StandoutNobel
IR Spectra of Phosphate Ions in Aqueous Solution: Predictions of a DFT/MM Approach Compared with Observations
2004
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
Dual-Controlled Nanoparticles Exhibiting AND Logic
2009 StandoutNobel
Strong Light-Matter Interactions in Heterostructures of Atomically Thin Films
2013 StandoutScienceNobel
pH Clock-Operated Mechanized Nanoparticles
2009 StandoutNobel
Electron Injection from Copper Diimine Sensitizers into TiO2: Structural Effects and Their Implications for Solar Energy Conversion Devices
2015 StandoutNobel
Formation of fluorescent platinum nanoclusters using hyper-branched polyethylenimine and their conjugation to antibodies for bio-imaging
2016
A consistent and accurateab initioparametrization of density functional dispersion correction (DFT-D) for the 94 elements H-Pu
2010 Standout
Amino Acid Protonation States Determine Binding Sites of the Secondary Ubiquinone and Its Anion in the Rhodobacter sphaeroides Photosynthetic Reaction Center
1999
Organische gemischtvalente Verbindungen: ein Spielplatz für Elektronen und Löcher
2011
Structure and magnetic properties of benzyl, anilino, and phenoxyl radicals by density functional computations
1998
On Possible Pitfalls in ab Initio Quantum Mechanics/Molecular Mechanics Minimization Approaches for Studies of Enzymatic Reactions
2005 StandoutNobel
Time-resolved vibrational spectroscopy detects protein-based intermediates in the photosynthetic oxygen-evolving cycle
2006
Superoxide Ion: Generation and Chemical Implications
2016 Standout
Chloride Cofactor in the Photosynthetic Oxygen-Evolving Complex Studied by Fourier Transform Infrared Spectroscopy
2002
Light-Operated Mechanized Nanoparticles
2009 StandoutNobel
Interplay of Electronic, Environmental, and Vibrational Effects in Determining the Hyperfine Coupling Constants of Organic Free Radicals
2004
Density Functionals with Broad Applicability in Chemistry
2008 Standout
Origin of the Transient Electron Paramagnetic Resonance Signals in DNA Photolyase
1999 StandoutNobel
Noninvasive Remote-Controlled Release of Drug Molecules in Vitro Using Magnetic Actuation of Mechanized Nanoparticles
2010 StandoutNobel
pH-Operated Nanopistons on the Surfaces of Mesoporous Silica Nanoparticles
2010 StandoutNobel
Proton-Coupled Electron Transfer and Tyrosine D of Photosystem II
2007
Are MXenes Promising Anode Materials for Li Ion Batteries? Computational Studies on Electronic Properties and Li Storage Capability of Ti3C2 and Ti3C2X2 (X = F, OH) Monolayer
2012 Standout
Quantum Mechanical Continuum Solvation Models
2005 Standout
Distinguishing Features of Indolyl Radical and Radical Cation: Implications for Tryptophan Radical Studies
1996
Heterocyclic Nanographenes and Other Polycyclic Heteroaromatic Compounds: Synthetic Routes, Properties, and Applications
2016 Standout
Absorption of CO2 and CS2 into the Hofmann-Type Porous Coordination Polymer: Electrostatic versus Dispersion Interactions
2013 StandoutNobel
Prediction Errors of Molecular Machine Learning Models Lower than Hybrid DFT Error
2017
Characterization of Weak NH−π Intermolecular Interactions of Ammonia with Various Substituted π-Systems
2006
Proton-Coupled Electron Transfer
2012 Standout
Atomically Precise Clusters of Noble Metals: Emerging Link between Atoms and Nanoparticles
2017 Standout
Works of Scott E. Boesch being referenced
Structures and properties of vitamin K and its radical anion predicted by a hybrid Hartree-Fock/density functional method
1997
Electron Affinities of Substituted p-Benzoquinones from Hybrid Hartree−Fock/Density-Functional Calculations
1996
π-Donor Substituent Effects on Calculated Structures, Spin Properties, and Vibrations of Radical Anions ofp-Chloranil,p-Fluoranil, andp-Benzoquinone
1997
In Vivo, in Vitro, and Calculated Vibrational Spectra of Plastoquinone and the Plastosemiquinone Anion Radical
1999
Harmonic Vibrational Frequencies: Scaling Factors for HF, B3LYP, and MP2 Methods in Combination with Correlation Consistent Basis Sets
2004
Vibrational Assignments for High Molecular Weight Linear Polyethylenimine (LPEI) Based on Monomeric and Tetrameric Model Compounds
2003
.pi.-Donor Substituent Effects on Calculated Structures and Vibrational Frequencies of p-Benzoquinone, p-Fluoranil, and p-Chloranil
1995
Structures and Properties of Ubiquinone-1 and Its Radical Anion from Hybrid Hartree−Fock/Density Functional Studies
1997
The Vibrational Spectrum of the Secondary Electron Acceptor, A1, in Photosystem I
2008