Citation Impact
Citing Papers
Expansive discovery of chemically diverse structured macrocyclic oligoamides
2024 StandoutScienceNobel
A Universal Damping Function for Empirical Dispersion Correction on Density Functional Theory
2009
The strength and directionality of a halogen bond are co-determined by the magnitude and size of the σ-hole
2014
Analysis of non-covalent interactions in (bio)organic molecules using orbital-partitioned localized MP2
2008
Monofunctionalized Pillar[5]arene as a Host for Alkanediamines
2011 StandoutNobel
Theoretical Chemistry of Gold
2004 Standout
Halogen bond tunability II: the varying roles of electrostatic and dispersion contributions to attraction in halogen bonds
2012
Density functional theory for strongly-interacting electrons: perspectives for physics and chemistry
2010
Benchmarking approximate density functional theory for s/d excitation energies in 3d transition metal cations
2007
A grid-based Bader analysis algorithm without lattice bias
2009 Standout
Machine learning for molecular and materials science
2018 StandoutNature
Molecular Tethering or Aggregation: Is the Existence of Charge‐Transfer Bands Indicative of the Formation of Blue‐Box/Tetrathiafulvalene Inclusion Complexes?
2012
Assignment of the oxidation states of Zr and Co in a highly reactive heterobimetallic Zr/Co complex using X-ray absorption spectroscopy (XANES)
2014
Density functional theory with dispersion corrections for supramolecular structures, aggregates, and complexes of (bio)organic molecules
2007
London Dispersion in Molecular Chemistry—Reconsidering Steric Effects
2015
Density functional theory for transition metals and transition metal chemistry
2009
The relative roles of electrostatics and dispersion in the stabilization of halogen bonds
2013
Balanced basis sets of split valence, triple zeta valence and quadruple zeta valence quality for H to Rn: Design and assessment of accuracy
2005 Standout
Gate-tunable room-temperature ferromagnetism in two-dimensional Fe3GeTe2
2018 StandoutNature
Semiempirical GGA‐type density functional constructed with a long‐range dispersion correction
2006 Standout
Binding Mechanisms in Supramolecular Complexes
2009
Coulomb-only second-order perturbation theory in long-range-corrected hybrid density functionals
2009
On the accurate estimation of intermolecular interactions and charge transfer: the case of TTF-CA
2006
DFT/CC investigation of physical adsorption on a graphite (0001) surface
2010
Development of a polarizable force field for proteins via ab initio quantum chemistry: First generation model and gas phase tests
2002
Lock-Arm Supramolecular Ordering: A Molecular Construction Set for Cocrystallizing Organic Charge Transfer Complexes
2014 StandoutNobel
Characteristics of a σ-Hole and the Nature of a Halogen Bond
2014
Precise Access to the Molecular-Frame Complex Recombination Dipole through High-Harmonic Spectroscopy
2017 StandoutNobel
Beyond the Random-Phase Approximation for the Electron Correlation Energy: The Importance of Single Excitations
2011
Effect of the damping function in dispersion corrected density functional theory
2011 Standout
Van der Waals Interactions in Aromatic Systems: Structure and Energetics of Dimers and Trimers of Pyridine
2005
Ab initio parametrized MM3 force field for the metal‐organic framework MOF‐5
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
Accurate relativistic Gaussian basis sets for H through Lr determined by atomic self-consistent field calculations with the third-order Douglas–Kroll approximation
2001
Pushing the frontiers of density functionals by solving the fractional electron problem
2021 StandoutScienceNobel
Intermolecular forces from density functional theory. III. A multiproperty analysis for the Ar(1S)-CO(1Σ) interaction
1999
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
Close agreement between the orientation dependence of hydrogen bonds observed in protein structures and quantum mechanical calculations
2004 StandoutNobel
Topological Analysis of Metal–Organic Frameworks with Polytopic Linkers and/or Multiple Building Units and the Minimal Transitivity Principle
2013 StandoutNobel
Ab Initio Evaluation of the Potential Surface for General Base- Catalyzed Methanolysis of Formamide: A Reference Solution Reaction for Studies of Serine Proteases
2000 StandoutNobel
Quadrupole moments of CuH, AgH, and AuH. A study of the electron correlation and relativistic effects
1991
A simple natural orbital mechanism of “pure” van der Waals interaction in the lowest excited triplet state of the hydrogen molecule
2006
Spin-orbit effects calculated by two-component coupled-cluster methods: test calculations on AuH, Au2, TlH and Tl2
1998
The chemistry of the superheavy elements. II. The stability of high oxidation states in group 11 elements: Relativistic coupled cluster calculations for the di-, tetra- and hexafluoro metallates of Cu, Ag, Au, and element 111
1998
Theoretical Evaluation of Electron Delocalization in Aromatic Molecules by Means of Atoms in Molecules (AIM) and Electron Localization Function (ELF) Topological Approaches
2005
Direct reaction field force field: A consistent way to connect and combine quantum-chemical and classical descriptions of molecules
1996
Density functional method including weak interactions: Dispersion coefficients based on the local response approximation
2009
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
Two- and three-body interatomic dispersion energy contributions to binding in molecules and solids
2010
Finding chemical concepts in the Hilbert space: Coupled cluster analyses of noncovalent interactions
2019
Complexation of Polyoxometalates with Cyclodextrins
2015 StandoutNobel
ωB97M-V: A combinatorially optimized, range-separated hybrid, meta-GGA density functional with VV10 nonlocal correlation
2016
Two-electron relativistic effects in molecules
1994
Controlling Switching in Bistable [2]Catenanes by Combining Donor–Acceptor and Radical–Radical Interactions
2012 StandoutNobel
A Hafnium-Based Metal–Organic Framework as a Nature-Inspired Tandem Reaction Catalyst
2015 StandoutNobel
Can AuF be synthesized? A theoretical study using relativistic configuration interaction and plasma modeling techniques
1994
Control of Vertex Geometry, Structure Dimensionality, Functionality, and Pore Metrics in the Reticular Synthesis of Crystalline Metal−Organic Frameworks and Polyhedra
2008 StandoutNobel
Correct electrostatic treatment of noncovalent interactions: the importance of polarization
2014
Relevance of relativistic exchange-correlation functionals and of finite nuclei in molecular density-functional calculations
1996
Relativistic and correlated all-electron calculations on the ground and excited states of AgH and AuH
2000
A new relativistic scheme in Dirac–Kohn–Sham theory
1999
Van der Waals Complexes of Polar Aromatic Molecules: Unexpected Structures for Dimers of Azulene
2005
Attosecond physics
2009 StandoutNobel
Catalytic iron-carbene intermediate revealed in a cytochrome c carbene transferase
2018 StandoutNobel
Sliding-Ring Catenanes
2016 StandoutNobel
Equilibrium and nonequilibrium solvation and solute electronic structure. III. Quantum theory
1992
Open-shell relativistic coupled-cluster method with Dirac-Fock-Breit wave functions: Energies of the gold atom and its cation
1994
Challenges for Density Functional Theory
2011 Standout
Principles of direct 4-component relativistic SCF: application to caesium auride
1997
The many faces of halogen bonding: a review of theoretical models and methods
2014
Unveiling the Delicate Balance of Steric and Dispersion Interactions in Organocatalysis Using High-Level Computational Methods
2020 StandoutNobel
Molpro: a general‐purpose quantum chemistry program package
2011 Standout
A fluctuation approach to solvation in polar fluids
1993
Implicit Solvation Models: Equilibria, Structure, Spectra, and Dynamics
1999 Standout
An efficient algorithm for the density-functional theory treatment of dispersion interactions
2009
Investigations into the Nature of Halogen Bonding Including Symmetry Adapted Perturbation Theory Analyses
2008
Long-range-corrected hybrid density functionals including random phase approximation correlation: Application to noncovalent interactions
2009
A look at the density functional theory zoo with the advanced GMTKN55 database for general main group thermochemistry, kinetics and noncovalent interactions
2017
Benchmark Calculations of Noncovalent Interactions of Halogenated Molecules
2012
Common theoretical framework for quantum chemical solvent effect theories
1992
Investigation of the benzene-dimer potential energy surface: DFT/CCSD(T) correction scheme
2008
Functionalization of Coordination Nanochannels for Controlling Tacticity in Radical Vinyl Polymerization
2010 StandoutNobel
Relativistic and correlation effects in CuH, AgH, and AuH: Comparison of various relativistic methods
1995
Catalytic Asymmetric Hydroalkoxylation of C–C Multiple Bonds
2021 StandoutNobel
A scalar-relativistic extension of the linear combination of Gaussian-type orbitals local density functional method: application to AuH, AuCl and Au2
1992
Carbohydrate-Mediated Purification of Petrochemicals
2015 StandoutNobel
Solvent Effects on Rotatory Strength Tensors. 1. Theory and Application of the Combined Coupled Cluster/Dielectric Continuum Model
2004
CH⋯π and π⋯π interaction in benzene–acetylene clusters
2012
Cooperative Bond Scission in a Soft Porous Crystal Enables Discriminatory Gate Opening for Ethylene over Ethane
2017 StandoutNobel
Ground-state properties of MH, MCl, and M2 (M=Cu, Ag, and Au) calculated by a scalar relativistic density functional theory
1999
Amphidynamic Character of Crystalline MOF-5: Rotational Dynamics of Terephthalate Phenylenes in a Free-Volume, Sterically Unhindered Environment
2008 StandoutNobel
Relativistic effects on electric properties of many-electron systems in spin-averaged Douglas–Kroll and Pauli approximations
1996
Unravelling the Origin of Intermolecular Interactions Using Absolutely Localized Molecular Orbitals
2007
Relativistic and electron-correlation contributions in atomic and molecular properties: benchmark calculations on Au and Au2
1991
Systematically convergent basis sets for transition metals. I. All-electron correlation consistent basis sets for the 3d elements Sc–Zn
2005
Solvent dramatically affects protein structure refinement
2008 StandoutNobel
Experimental and Theoretical Study of Aromatic−Aromatic Interactions. Association Enthalpies and Central and Distributed Multipole Electric Moments Analysis
2003
Implementation and assessment of a simple nonlocal van der Waals density functional
2010
Systematically convergent basis sets with relativistic pseudopotentials. II. Small-core pseudopotentials and correlation consistent basis sets for the post-d group 16–18 elements
2003 Standout
Relativistic total energy using regular approximations
1994 Standout
The accuracy of the pseudopotential approximation. III. A comparison between pseudopotential and all-electron methods for Au and AuH
2000
Relativistic effects in properties of gold
2002
Electrochemically addressable trisradical rotaxanes organized within a metal–organic framework
2015 StandoutNobel
Progress, Opportunities, and Challenges for Applying Atomically Detailed Modeling to Molecular Adsorption and Transport in Metal−Organic Framework Materials
2008
Relativistic all-electron coupled-cluster calculations on Au2 in the framework of the Douglas–Kroll transformation
2000
CH/π hydrogen bonds in organic and organometallic chemistry
2009
Decomposition of Intermolecular Interaction Energies within the Local Pair Natural Orbital Coupled Cluster Framework
2016
Van der Waals forces in the local-orbital Density Functional Theory
2005
A consistent and accurateab initioparametrization of density functional dispersion correction (DFT-D) for the 94 elements H-Pu
2010 Standout
Energy decomposition analysis of covalent bonds and intermolecular interactions
2009
‘Diet GMTKN55’ offers accelerated benchmarking through a representative subset approach
2018
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
A mean field approach that combines quantum mechanics and molecular dynamics simulation: the water molecule in liquid water
1998
Theoretical extension of the gold pressure calibration standard beyond 3 Mbars
2003
Systematically convergent basis sets with relativistic pseudopotentials. I. Correlation consistent basis sets for the post-d group 13–15 elements
2003
Accurate Intermolecular Interaction Energies from a Combination of MP2 and TDDFT Response Theory
2009
Standardized basis sets for high-level-correlated relativistic calculations of atomic and molecular electric properties in the spin-averaged Douglas-Kroll (no-pair) approximation I. Groups Ib and IIb
1996
Evolution of water structures in metal-organic frameworks for improved atmospheric water harvesting
2021 StandoutScienceNobel
Energy-consistent pseudopotentials and correlation consistent basis sets for the 5d elements Hf–Pt
2009
Ionization potentials and electron affinities of Cu, Ag, and Au: Electron correlation and relativistic effects
1997
Solvent effects by means of averaged solvent electrostatic potentials: Coupled method
2000
Binding to gold(0): Accurate computational methods with application to AuNH3
2002
Lone pair interactions with coinage metal atoms: Weak van der Waals complexes of the coinage metal atoms with water and ammonia
2003
A Crystalline Porous Coordination Polymer Decorated with Nitroxyl Radicals Catalyzes Aerobic Oxidation of Alcohols
2014 StandoutNobel
Relativistic all-electron coupled-cluster calculations on the gold atom and gold hydride in the framework of the douglas-kroll transformation
1994
Influence of Constitution and Charge on Radical Pairing Interactions in Tris-radical Tricationic Complexes
2016 StandoutNobel
The Halogen Bond
2016 Standout
C–Br⋯O supramolecular synthon: in situ cryocrystallography of low melting halogen-bonded complexes
2012
Comparative Study of Electron Correlation and Relativistic Effects in CuF, AgF, and AuF
1998
Accurate electric field gradients for the coinage metal chlorides using the PCNQM method
2000
Van der Waals density functional theory with applications
2004
The S66x8 benchmark for noncovalent interactions revisited: explicitly correlated ab initio methods and density functional theory
2016
Are Halogen Bonded Structures Electrostatically Driven?
2013
State-of-the-art correlated ab initio potential energy curves for heavy rare gas dimers: Ar2, Kr2, and Xe2
2003
Activation of olefins via asymmetric Brønsted acid catalysis
2018 StandoutScienceNobel
Describing Both Dispersion Interactions and Electronic Structure Using Density Functional Theory: The Case of Metal−Phthalocyanine Dimers
2009
The dipole moment of AuH
1991
Investigation of Exchange Energy Density Functional Accuracy for Interacting Molecules
2009
Quantum Mechanical Continuum Solvation Models
2005 Standout
Review and Analysis of Molecular Simulations of Methane, Hydrogen, and Acetylene Storage in Metal–Organic Frameworks
2011
Theoretical Insight into Gate-Opening Adsorption Mechanism and Sigmoidal Adsorption Isotherm into Porous Coordination Polymer
2018 StandoutNobel
Design and control of gas diffusion process in a nanoporous soft crystal
2019 StandoutScienceNobel
A new relativistic theory: a relativistic scheme by eliminating small components (RESC)
1999
Acidity of Strong Acids in Water and Dimethyl Sulfoxide
2016
GFN2-xTB—An Accurate and Broadly Parametrized Self-Consistent Tight-Binding Quantum Chemical Method with Multipole Electrostatics and Density-Dependent Dispersion Contributions
2019 Standout
Absorption of CO2 and CS2 into the Hofmann-Type Porous Coordination Polymer: Electrostatic versus Dispersion Interactions
2013 StandoutNobel
Fluctuation-dissipation theorem density-functional theory
2005
Density Gradation of Open Metal Sites in the Mesospace of Porous Coordination Polymers
2017 StandoutNobel
Vibrational corrections to electric properties of relativistic molecules: The coinage metal hydrides
2001
Confinement-Controlled, Either syn- or anti-Selective Catalytic Asymmetric Mukaiyama Aldolizations of Propionaldehyde Enolsilanes
2021 StandoutNobel
On the transferability of relativistic pseudopotentials in density-functional calculations: AuH, AuCl, and Au2
2000
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
van der Waals forces in density functional theory: Perturbational long-range electron-interaction corrections
2005
Relevance of Weak Hydrogen Bonds in the Conformation of Organic Compounds and Bioconjugates: Evidence from Recent Experimental Data and High-Levelab InitioMO Calculations
2010
Accurate relativistic Gaussian basis sets determined by the third-order Douglas–Kroll approximation with a finite-nucleus model
2002
A Theoretical Investigation of the Geometries and Binding Energies of Molecular Tweezer and Clip Host−Guest Systems
2005
Na3MnZr(PO4)3: A High-Voltage Cathode for Sodium Batteries
2018 StandoutNobel
Systematic study of the lowest energy states of Aun (n=1-4) using DFT
1997
An Adsorbate Discriminatory Gate Effect in a Flexible Porous Coordination Polymer for Selective Adsorption of CO2 over C2H2
2016 StandoutNobel
Interaction of H2 with fragments of MOF-5 and its implications for the design and development of new MOFs: A computational study
2011
Works of Georg Jansen being referenced
Molecular dynamics simulation of liquid CCl 4 with a new polarizable potential model
1999
Mixed quantum?classical calculations on the water molecule in liquid phase: Influence of a polarizable environment on electronic properties
1996
How accurate is the density functional theory combined with symmetry-adapted perturbation theory approach for CH–π and π–π interactions? A comparison to supermolecular calculations for the acetylene–benzene dimer
2007
OPEP: A tool for the optimal partitioning of electric properties
2003
Adiabatic-Connection Fluctuation-Dissipation Density-Functional Theory Based on Range Separation
2009
Intermolecular interaction energies by topologically partitioned electric properties II. Dispersion energies in one-centre and multicentre multipole expansions
1997
First-order intermolecular interaction energies from Kohn–Sham orbitals
2002
Symmetry‐adapted perturbation theory based on density functional theory for noncovalent interactions
2013
The two-electron terms of the no-pair Hamiltonian
1992
Stacking Energies for Average B-DNA Structures from the Combined Density Functional Theory and Symmetry-Adapted Perturbation Theory Approach
2008
The helium dimer potential from a combined density functional theory and symmetry-adapted perturbation theory approach using an exact exchange–correlation potential
2003
Unsupported Ti−Co and Zr−Co Bonds in Heterobimetallic Complexes: A Theoretical Description of Metal−Metal Bond Polarity
1998
Revision of the Douglas-Kroll transformation
1989
Ab initio and matrix isolation study of the acetylene–furan dimer
2007
Intermolecular interaction energies by topologically partitioned electric properties. 1. Electrostatic and induction energies in one-centre and multicentre multipole expansions
1996
Relativistic all electron configuration interaction calculation of ground and excited states of the gold hydride molecule
1989
Interaction energies for the water dimer by supermolecular methods and symmetry-adapted perturbation theory: the role of bond functions and convergence of basis subsets
2000
Comment on “Using Kohn−Sham Orbitals in Symmetry-Adapted Perturbation Theory To Investigate Intermolecular Interactions”
2001
A quantitative measure of bond polarity from the electron localization function and the theory of atoms in molecules
2001
Intermolecular dispersion energies from time-dependent density functional theory
2002
Density-functional theory-symmetry-adapted intermolecular perturbation theory with density fitting: A new efficient method to study intermolecular interaction energies
2004
Interaction of the electrophilic bis(pentafluorophenyl)iodonium cation [(C6F5)2I]+ with the ambident pseudohalogenide anions [SCN]− and [CN]−
2014
Relativistic all-electron configuration interaction calculations on the gold atom
1989
Intermolecular induction and exchange-induction energies from coupled-perturbed Kohn–Sham density functional theory
2002
Molecular properties from coupled-cluster Brueckner orbitals
1999
Are direct reaction field methods appropriate for describing dispersion interactions?
1990
Coupled-pair functional calculations on the Ar-CO and Ar2 van der Waals complexes
1994
Interaction Energy Contributions of H-Bonded and Stacked Structures of the AT and GC DNA Base Pairs from the Combined Density Functional Theory and Intermolecular Perturbation Theory Approach
2006
Distributed polarizabilities using the topological theory of atoms in molecules
1994
Synthesis and Theoretical Characterization of an Acetylene-Ammonia Cocrystal
2009
Ionization potential and electron affinity of the Au atom and the AuH molecule by all-electron relativistic configuration interaction and propagator techniques
1993
Accurate Description of Intermolecular Interactions Involving Ions Using Symmetry-Adapted Perturbation Theory
2015