Citation Impact
Citing Papers
AB INITIO QUANTUM CHEMICAL AND MIXED QUANTUM MECHANICS/MOLECULAR MECHANICS (QM/MM) METHODS FOR STUDYING ENZYMATIC CATALYSIS
2005
De novo design of picomolar SARS-CoV-2 miniprotein inhibitors
2020 StandoutScienceNobel
A Universal Damping Function for Empirical Dispersion Correction on Density Functional Theory
2009
QM/MM modeling of compound I active species in cytochrome P450, cytochrome C peroxidase, and ascorbate peroxidase
2006
A Boron‐Containing PAH as a Substructure of Boron‐Doped Graphene
2012
Simulation of 59Co NMR Chemical Shifts in Aqueous Solution
2005
QM/MM Methods for Biomolecular Systems
2009 Standout
Chemical accuracy for the van der Waals density functional
2009 Standout
Synthesis and Structural Data of Tetrabenzo[8]circulene
2014
Efficient Implementation of a van der Waals Density Functional: Application to Double-Wall Carbon Nanotubes
2009
New proton conducting materials for technical applications: What can we learn from solid state NMR studies?
2011
Organic and Organometallic Nanofibers Formed by Supramolecular Assembly of Diamond‐Shaped Macrocyclic Ligands and PdII Complexes
2013
Van der Waals Interactions in DFT Made Easy by Wannier Functions
2008
Big–deep–smart data in imaging for guiding materials design
2015
Functionalization of Hexa‐peri‐hexabenzocoronenes: Investigation of the Substituent Effects on a Superbenzene
2012
Density functional theory including dispersion corrections for intermolecular interactions in a large benchmark set of biologically relevant molecules
2006
Highly efficient organic light-emitting diodes from delayed fluorescence
2012 StandoutNature
Machine learning for molecular and materials science
2018 StandoutNature
Benchmark calculations of water–acene interaction energies: Extrapolation to the water–graphene limit and assessment of dispersion–corrected DFT methods
2010
Density functional theory with dispersion corrections for supramolecular structures, aggregates, and complexes of (bio)organic molecules
2007
Octafunctionalized Biphenylenes: Molecular Precursors for Isomeric Graphene Nanostructures
2014
Computing vibrational spectra from ab initio molecular dynamics
2013
Strategies in Organic Synthesis for Condensed Arenes, Coronene, and Graphene
2013
A QM/MM Investigation of Thymine Dimer Radical Anion Splitting Catalyzed by DNA Photolyase
2008
Local Polar Fluctuations in Lead Halide Perovskite Crystals
2017 StandoutNobel
Applications of high-resolution 1H solid-state NMR
2011
Comparison of Oxidative Aromatic Coupling and the Scholl Reaction
2013
51V NMR Chemical Shifts Calculated from QM/MM Models of Vanadium Chloroperoxidase
2007
Semiempirical GGA‐type density functional constructed with a long‐range dispersion correction
2006 Standout
Expanded Porphyrins: Intriguing Structures, Electronic Properties, and Reactivities
2011
Hybrid density functional theory for π‐stacking interactions: Application to benzenes, pyridines, and DNA bases
2006
1,5,9‐Triazacoronenes: A Family of Polycyclic Heteroarenes Synthesized by a Threefold Pictet–Spengler Reaction
2010
Tetrachlorinated Tetraazaperopyrenes (TAPPs): Highly Fluorescent Dyes and Semiconductors for Air‐Stable Organic n‐Channel Transistors and Complementary Circuits
2012
Effect of the damping function in dispersion corrected density functional theory
2011 Standout
Discotic liquid crystals: a new generation of organic semiconductors
2007
Density functional theory augmented with an empirical dispersion term. Interaction energies and geometries of 80 noncovalent complexes compared with ab initio quantum mechanics calculations
2006
Structural basis of receptor recognition by SARS-CoV-2
2020 StandoutNature
Accurate Molecular Van Der Waals Interactions from Ground-State Electron Density and Free-Atom Reference Data
2009 Standout
From Nanographene and Graphene Nanoribbons to Graphene Sheets: Chemical Synthesis
2012
Entry to Coronene Chemistry—Making Large Electron Donors and Acceptors
2008
Proton Transport in Metal–Organic Frameworks
2020
van der Waals Interactions in Density-Functional Theory: Intermolecular Complexes
2010
Pushing the frontiers of density functionals by solving the fractional electron problem
2021 StandoutScienceNobel
Quantitative exploration of the molecular origin of the activation of GTPase
2013 StandoutNobel
An Assessment of Theoretical Methods for Nonbonded Interactions: Comparison to Complete Basis Set Limit Coupled-Cluster Potential Energy Curves for the Benzene Dimer, the Methane Dimer, Benzene−Methane, and Benzene−H2S
2009
Functional Supramolecular Polymers
2012 StandoutScience
Semiempirical van der Waals correction to the density functional description of solids and molecular structures
2006
From crystals to columnar liquid crystal phases: molecular design, synthesis and phase structure characterization of a series of novel phenazines potentially useful in photovoltaic applications
2009
1,5,9-Triaza-2,6,10-triphenylboracoronene: BN-Embedded Analogue of Coronene
2015
Density functional method including weak interactions: Dispersion coefficients based on the local response approximation
2009
Assigning the Protonation States of the Key Aspartates in β-Secretase Using QM/MM X-ray Structure Refinement
2006
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
A post-Hartree-Fock model of intermolecular interactions: Inclusion of higher-order corrections
2006
Computer Simulation of Liquids
2017 Standout
Synthesis and self-assembly of dibenzo[jk,mn]naphtho[2,1,8-fgh]thebenidinium derivates
2008
Ab initiomolecular dynamics: basic concepts, current trends and novel applications
2002
Solvent Effects on the UV (n → π*) and NMR (13C and 17O) Spectra of Acetone in Aqueous Solution. An Integrated Car−Parrinello and DFT/PCM Approach
2004
Synthesis of Large Polycyclic Aromatic Hydrocarbons from Bis(biaryl)acetylenes: Large Planar PAHs with Low π-Sextets
2011
Accurate treatment of van der Waals interactions using standard density functional theory methods with effective core-type potentials: Application to carbon-containing dimers
2008
Oxygen- and Sulfur-Containing Positively Charged Polycyclic Aromatic Hydrocarbons
2009
Van der Waals density functionals applied to solids
2011 Standout
Mapping of Functional Groups in Metal-Organic Frameworks
2013 StandoutScienceNobel
Ex2Box: Interdependent Modes of Binding in a Two-Nanometer-Long Synthetic Receptor
2013 StandoutNobel
A perspective on the link between the exchange(-correlation) hole and dispersion forces
2008
Popular Kohn-Sham density functionals strongly overestimate many-body interactions in van der Waals systems
2008
Van der Waals Complexes of Polar Aromatic Molecules: Unexpected Structures for Dimers of Azulene
2005
ExBox: A Polycyclic Aromatic Hydrocarbon Scavenger
2012 StandoutNobel
Catalytic iron-carbene intermediate revealed in a cytochrome c carbene transferase
2018 StandoutNobel
Template-directed proton conduction pathways in a coordination framework
2014 StandoutNobel
Hexathienocoronenes: Synthesis and Self-Organization
2012
Graphenes as Potential Material for Electronics
2007 Standout
Forever young: polycyclic aromatic hydrocarbons as model cases for structural and optical studies
2010
Challenges for Density Functional Theory
2011 Standout
Electron-Deficient N-Heteroaromatic Linkers for the Elaboration of Large, Soluble Polycyclic Aromatic Hydrocarbons and Their Use in the Synthesis of Some Very Large Transition Metal Complexes
2007
Heterotriangulenes π-Expanded at Bridging Positions
2014
An efficient algorithm for the density-functional theory treatment of dispersion interactions
2009
New advances in nanographene chemistry
2015 Standout
A divergent route to core- and peripherally functionalized diazacoronenes that act as colorimetric and fluorescence proton sensors
2015
Perfluoroalkyl-Functionalized Covalent Organic Frameworks with Superhydrophobicity for Anhydrous Proton Conduction
2020 StandoutNobel
Reversible Solid-to-Liquid Phase Transition of Coordination Polymer Crystals
2014 StandoutNobel
On the accuracy of density-functional theory exchange-correlation functionals for H bonds in small water clusters. II. The water hexamer and van der Waals interactions
2008
Binding Energy Curves from Nonempirical Density Functionals II. van der Waals Bonds in Rare-Gas and Alkaline-Earth Diatomics
2005
Cooperative Bond Scission in a Soft Porous Crystal Enables Discriminatory Gate Opening for Ethylene over Ethane
2017 StandoutNobel
“Water-in-salt” electrolyte enables high-voltage aqueous lithium-ion chemistries
2015 StandoutScience
Polyphenylene‐Based Materials: Control of the Electronic Function by Molecular and Supramolecular Complexity
2009
High-Resolution Solid-State NMR Studies of Imidazole-Based Proton Conductors: Structure Motifs and Chemical Exchange from 1H NMR
2002
Free Energies of Chemical Reactions in Solution and in Enzymes with Ab Initio Quantum Mechanics/Molecular Mechanics Methods
2008
On the nature of the interaction between H2 and metal-organic frameworks
2008
Unified Inter- and Intramolecular Dispersion Correction Formula for Generalized Gradient Approximation Density Functional Theory
2009
Implementation and assessment of a simple nonlocal van der Waals density functional
2010
Parent and trisubstituted triazacoronenes: synthesis, crystal structure and physicochemical properties
2015
Nuclear Magnetic Shielding and Quadrupole Coupling Tensors in Liquid Water: A Combined Molecular Dynamics Simulation and Quantum Chemical Study
2004
Facile Bottom-Up Synthesis of Coronene-based 3-Fold Symmetrical and Highly Substituted Nanographenes from Simple Aromatics
2014
Auxiliary Density Matrix Methods for Hartree−Fock Exchange Calculations
2010
Synthesis of Oxygen-Substituted Hexa-peri-hexabenzocoronenes through Ir-Catalyzed Direct Borylation
2012
Solution-chemistry approach to graphene nanostructures
2011
Dispersion interactions in density‐functional theory
2009
A consistent and accurateab initioparametrization of density functional dispersion correction (DFT-D) for the 94 elements H-Pu
2010 Standout
Design-atom approach for the quantum mechanical/molecular mechanical covalent boundary: A design-carbon atom with five valence electrons
2007
Maximally localized Wannier functions: Theory and applications
2012 Standout
YinYang Atom: A Simple Combined ab Initio Quantum Mechanical Molecular Mechanical Model
2007
Reaction Mechanism of HIV-1 Protease by Hybrid Car-Parrinello/Classical MD Simulations
2004
Noncovalent Interactions between Graphene Sheets and in Multishell (Hyper)Fullerenes
2007
Donor–Acceptor Segregated Paracyclophanes Composed of Naphthobipyrrole and Stacked Fluoroarenes
2013
Assessment of the Performance of the M05−2X and M06−2X Exchange-Correlation Functionals for Noncovalent Interactions in Biomolecules
2008
AB INITIO MOLECULAR DYNAMICS WITH DENSITY FUNCTIONAL THEORY
2002
Structures of Metal–Organic Frameworks with Rod Secondary Building Units
2016 StandoutNobel
Elucidating the Breathing of the Metal–Organic Framework MIL-53(Sc) with ab Initio Molecular Dynamics Simulations and in Situ X-ray Powder Diffraction Experiments
2013
Binding of Phosphinate and Phosphonate Inhibitors to Aspartic Proteases: A First-Principles Study
2005
Thiophene Fused Azacoronenes: Regioselective Synthesis, Self-Organization, Charge Transport and Its Incorporation in Conjugated Polymers
2014
Inherent Proton Conduction in a 2D Coordination Framework
2012 StandoutNobel
Evolution of water structures in metal-organic frameworks for improved atmospheric water harvesting
2021 StandoutScienceNobel
Electrostatic Basis for Enzyme Catalysis
2006 StandoutNobel
Tandem Phospha-Friedel−Crafts Reaction toward Curved π-Conjugated Frameworks with a Phosphorus Ring Junction
2011
Synthesis of a peripherally conjugated 5-6-7 nanographene
2015
Pyrrole-Fused Azacoronene Family: The Influence of Replacement with Dialkoxybenzenes on the Optical and Electronic Properties in Neutral and Oxidized States
2013
Graphene nanoribbon blends with P3HT for organic electronics
2014
Columnar Self-Assembly and Alignment of Planar Carbenium Ions in Langmuir−Blodgett Films
2010
Activation of olefins via asymmetric Brønsted acid catalysis
2018 StandoutScienceNobel
The Structures and Electronic Configuration of Compound I Intermediates of Helicobacter pylori and Penicillium vitale Catalases Determined by X-ray Crystallography and QM/MM Density Functional Theory Calculations
2007
Investigation of Exchange Energy Density Functional Accuracy for Interacting Molecules
2009
Quantum Mechanical Continuum Solvation Models
2005 Standout
Fast Parallel Algorithms for Short-Range Molecular Dynamics
1995 Standout
How strong is the bond between water and salt?
2008
Encapsulating Mobile Proton Carriers into Structural Defects in Coordination Polymer Crystals: High Anhydrous Proton Conduction and Fuel Cell Application
2016 StandoutNobel
Design and control of gas diffusion process in a nanoporous soft crystal
2019 StandoutScienceNobel
Expanded Hexapyrrolohexaazacoronenes. Near-Infrared Absorbing Chromophores with Interrupted Peripheral Conjugation
2014
Preparation of Highly Conjugated Oligoaza-PAHs Based on the Oxidative Intramolecular Coupling of Bicyclo[2.2.2]octadiene-Fused Pyrrole
2010
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
Accurate and efficient calculation of van der Waals interactions within density functional theory by local atomic potential approach
2008
Dynamics and mechanism of cyclobutane pyrimidine dimer repair by DNA photolyase
2011 StandoutNobel
Local response dispersion method. II. Generalized multicenter interactions
2010
Density Gradation of Open Metal Sites in the Mesospace of Porous Coordination Polymers
2017 StandoutNobel
Density functional theory with London dispersion corrections
2011 Standout
Stabilization and Structure Calculations for Noncovalent Interactions in Extended Molecular Systems Based on Wave Function and Density Functional Theories
2010
Thermochemical benchmarking of hydrocarbon bond separation reaction energies: Jacob's ladder is not reversed!
2010
Integration of Intrinsic Proton Conduction and Guest-Accessible Nanospace into a Coordination Polymer
2013 StandoutNobel
A Theoretical Investigation of the Geometries and Binding Energies of Molecular Tweezer and Clip Host−Guest Systems
2005
Control of Molecular Rotor Rotational Frequencies in Porous Coordination Polymers Using a Solid-Solution Approach
2015 StandoutNobel
Polycyclic aromatic azomethine ylides: a unique entry to extended polycyclic heteroaromatics
2014
An Adsorbate Discriminatory Gate Effect in a Flexible Porous Coordination Polymer for Selective Adsorption of CO2 over C2H2
2016 StandoutNobel
A smooth particle mesh Ewald method
1995 Standout
Works of Daniel Sebastiani being referenced
Accurate Total Energies without Self-Consistency
2001
Current Densities and Nucleus‐Independent Chemical Shift Maps from Reciprocal‐Space Density Functional Perturbation Theory Calculations
2005
First Principles and Experimental 1H NMR Signatures of Solvated Ions: The Case of HCl(aq)
2006
Optimization of Effective Atom Centered Potentials for London Dispersion Forces in Density Functional Theory
2004
Salt Bridge in Aqueous Solution: Strong Structural Motifs but Weak Enthalpic Effect
2018
Annularly Fused Hexapyrrolohexaazacoronenes: An Extended π System with Multiple Interior Nitrogen Atoms Displays Stable Oxidation States
2007
Isobaric−Isothermal Molecular Dynamics Simulations Utilizing Density Functional Theory: An Assessment of the Structure and Density of Water at Near-Ambient Conditions
2009
NMR chemical shifts in periodic systems from first principles
2002
2H Solid-State NMR of Mobile Protons: It Is Not Always the Simple Way
2007
Performance of optimized atom-centered potentials for weakly bonded systems using density functional theory
2005
Empty Helical Nanochannels with Adjustable Order from Low‐Symmetry Macrocycles
2011
A New ab-Initio Approach for NMR Chemical Shifts in Periodic Systems
2001
Nuclear Magnetic Resonance Chemical Shifts from Hybrid DFT QM/MM Calculations
2004
Electronic Response Properties of Carbon Nanotubes in Magnetic Fields
2008
Variational optimization of effective atom centered potentials for molecular properties
2004
High-Resolution Solid-State NMR Studies of Poly(vinyl phosphonic acid) Proton-Conducting Polymer: Molecular Structure and Proton Dynamics
2007
Reply to Comment on “Mixed Grotthuss and Vehicle Transport Mechanism in Proton Conducting Polymers from Ab initio Molecular Dynamics Simulations”
2011
Ab Initio Molecular Dynamics-Based Assignment of the Protonation State of Pepstatin A/HIV-1 Protease Cleavage Site
2001
Mixed Grotthuss and Vehicle Transport Mechanism in Proton Conducting Polymers from Ab initio Molecular Dynamics Simulations
2011
AB-INITIO CALCULATIONS OF NMR PARAMETERS IN CONDENSED PHASES
2003
From Armchair to Zigzag Peripheries in Nanographenes
2006
Generalized variational density functional perturbation theory
2000