Citation Impact
Citing Papers
Chemistry of Soft Porous Crystals: Structural Dynamics and Gas Adsorption Properties
2020 StandoutNobel
Structural‐Deformation‐Energy‐Modulation Strategy in a Soft Porous Coordination Polymer with an Interpenetrated Framework
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Simple Iterative Construction of the Optimized Effective Potential for Orbital Functionals, Including Exact Exchange
2003
Theoretical Chemistry of Gold
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Highly controlled acetylene accommodation in a metal–organic microporous material
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Resonant Scattering by Realistic Impurities in Graphene
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Diffractive Imaging of C 60
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Restoring the Density-Gradient Expansion for Exchange in Solids and Surfaces
2008 Standout
Strongly Correlated Materials
2012
Calculation of electronic g‐tensors for transition metal complexes using hybrid density functionals and atomic meanfield spin‐orbit operators
2002
Semiempirical GGA‐type density functional constructed with a long‐range dispersion correction
2006 Standout
Relativistic effects in homogeneous gold catalysis
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Exact Exchange-Correlation Treatment of DissociatedH 2
2001
Effect of the damping function in dispersion corrected density functional theory
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Climbing the Density Functional Ladder: Nonempirical Meta–Generalized Gradient Approximation Designed for Molecules and Solids
2003 Standout
Pushing the frontiers of density functionals by solving the fractional electron problem
2021 StandoutScienceNobel
Density-functional thermochemistry. III. The role of exact exchange
1993 Standout
A Nitro‐Modified Luminescent Hydrogen‐Bonded Organic Framework for Non‐Contact and High‐Contrast Sensing of Aromatic Amines
2023 StandoutNobel
Perspective: Fifty years of density-functional theory in chemical physics
2014
Extracting subnanometer single shells from ultralong multiwalled carbon nanotubes
2005 StandoutNobel
Comment on “Generalized Gradient Approximation Made Simple”
1998 Standout
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
Room-temperature magnetoresistance in an oxide material with an ordered double-perovskite structure
1998 StandoutNature
Computer Simulation of Liquids
2017 Standout
Self-consistent approximation to the Kohn-Sham exchange potential
1995
Prescription for the design and selection of density functional approximations: More constraint satisfaction with fewer fits
2005
Large-Scale Benchmark of Exchange–Correlation Functionals for the Determination of Electronic Band Gaps of Solids
2019
A novel p-type half-Heusler from high-throughput transport and defect calculations
2016
Scalable and Highly Diastereo- and Enantioselective Catalytic Diels–Alder Reaction of α,β-Unsaturated Methyl Esters
2018 StandoutNobel
All-electron local-density and generalized-gradient calculations of the structural properties of semiconductors
1994
On the calculation of the bandgap of periodic solids with MGGA functionals using the total energy
2019
Nanoalloys: From Theory to Applications of Alloy Clusters and Nanoparticles
2008 Standout
Linear response at the 4-component relativistic level: Application to the frequency-dependent dipole polarizabilities of the coinage metal dimers
2002
The physics of simple metal clusters: self-consistent jellium model and semiclassical approaches
1993
Ultraviolet photoelectron spectra of coinage metal clusters
1992 StandoutNobel
Relevance of relativistic exchange-correlation functionals and of finite nuclei in molecular density-functional calculations
1996
Intermetallic compounds of the heaviest elements: the electronic structure and bonding of dimers of element 112 and its homolog Hg
2002
Comparison between exact and semilocal exchange potentials: An all-electron study for solids
2015
Popular Kohn-Sham density functionals strongly overestimate many-body interactions in van der Waals systems
2008
Functionalization of Graphene: Covalent and Non-Covalent Approaches, Derivatives and Applications
2012 Standout
Density functionals for the strong-interaction limit
2000
Importance of the Kinetic Energy Density for Band Gap Calculations in Solids with Density Functional Theory
2017
Analysis of the density-gradient-expansion approximation for the exchange-correlation energy of density-functional theory
1991
Global and Local Superconductivity in Boron‐Doped Granular Diamond
2013 StandoutNobel
HLE17: An Improved Local Exchange–Correlation Functional for Computing Semiconductor Band Gaps and Molecular Excitation Energies
2017
Electric field gradients in cuprates: Does LDA+U give the correct charge distribution?
2004
Simple theories for simple metals: Face-dependent surface energies and work functions
1995
Homologation of the Fischer Indolization: A Quinoline Synthesis via Homo‐Diaza‐Cope Rearrangement
2020 StandoutNobel
Gradient expansion of the exchange energy from second-order density response theory
1996
An efficient algorithm for the density-functional theory treatment of dispersion interactions
2009
Interaction of short-chain alkane thiols and thiolates with small gold clusters: Adsorption structures and energetics
2001
Conceptual Density Functional Theory
2003 Standout
Benchmark Database of Barrier Heights for Heavy Atom Transfer, Nucleophilic Substitution, Association, and Unimolecular Reactions and Its Use to Test Theoretical Methods
2005
Describing static correlation in bond dissociation by Kohn–Sham density functional theory
2005
First-principles calculations of the vacancy formation energy in transition and noble metals
1999
Theoretical chemistry of gold. II
2005
Toward reliable density functional methods without adjustable parameters: The PBE0 model
1999 Standout
From ultrasoft pseudopotentials to the projector augmented-wave method
1999 Standout
Improved ground-state electronic structure and optical dielectric constants with a semilocal exchange functional
2015
First-principles modeling of localizedd G W @ LDA + U
2010
Bonding in the homologous series CsAu, CsAg, and CsCu studied at the 4-component density functional theory and coupled cluster levels
2003
Unified Inter- and Intramolecular Dispersion Correction Formula for Generalized Gradient Approximation Density Functional Theory
2009
WIEN2k: An APW+lo program for calculating the properties of solids
2020 Standout
ELECTRON DENSITY FUNCTIONAL THEORY
1999
A new gradient-corrected exchange-correlation density functional
1997
Trends of the surface relaxations, surface energies, and work functions of the 4dtransition metals
1992
Ultrahigh power factor and thermoelectric performance in hole-doped single-crystal SnSe
2015 StandoutScience
Helium dimer dispersion forces and correlation potentials in density functional theory
2002
Rearrangement collisions between gold clusters
2004
The surface energy of metals
1998 Standout
Approximations to the exact exchange potential: KLI versus semilocal
2016
A consistent and accurateab initioparametrization of density functional dispersion correction (DFT-D) for the 94 elements H-Pu
2010 Standout
Atoms, molecules, solids, and surfaces: Applications of the generalized gradient approximation for exchange and correlation
1992 Standout
Elastic scattering of intermediate-energy electrons fromC 60
2010
Voltage-Driven Conformational Switching with Distinct Raman Signature in a Single-Molecule Junction
2018 StandoutNobel
Tests of a ladder of density functionals for bulk solids and surfaces
2004
Gradient-corrected exchange potential with the correct asymptotic behavior and the corresponding exchange-energy functional obtained from the virial theorem
1995
Implementation of screened hybrid functionals based on the Yukawa potential within the LAPW basis set
2011
Design of Density Functionals That Are Broadly Accurate for Thermochemistry, Thermochemical Kinetics, and Nonbonded Interactions
2005
A novel form for the exchange-correlation energy functional
1998
Chemistry and Properties of Nanocrystals of Different Shapes
2005 Standout
Insights into Current Limitations of Density Functional Theory
2008 StandoutScience
Long-Range Corrected Hybrid Density Functionals with Improved Dispersion Corrections
2012
Surface Plasmon Resonance Sensors for Detection of Chemical and Biological Species
2008 Standout
Why gold is the noblest of all the metals
1995 StandoutNature
Chiral Phosphoric Acid Catalyzed Conversion of Epoxides into Thiiranes: Mechanism, Stereochemical Model, and New Catalyst Design
2021 StandoutNobel
Density functional for short-range correlation: Accuracy of the random-phase approximation for isoelectronic energy changes
2000
Multilayer relaxation and surface energies of fcc and bcc metals using equivalent crystal theory
1993
Orbital-dependent density functionals: Theory and applications
2008
Generalized Gradient Approximation Made Simple
1996 Standout
Molecular Clusters of π-Systems: Theoretical Studies of Structures, Spectra, and Origin of Interaction Energies
2000
Multi-coefficient extrapolated density functional theory for thermochemistry and thermochemical kinetics
2004
Nucleus-Independent Chemical Shifts (NICS) as an Aromaticity Criterion
2005 Standout
Benchmark Databases for Nonbonded Interactions and Their Use To Test Density Functional Theory
2005
BoltzTraP. A code for calculating band-structure dependent quantities
2006 Standout
Investigation of Exchange Energy Density Functional Accuracy for Interacting Molecules
2009
Quantum Mechanical Continuum Solvation Models
2005 Standout
Highly Crystalline Multimetallic Nanoframes with Three-Dimensional Electrocatalytic Surfaces
2014 StandoutScience
Theoretical Insight into Gate-Opening Adsorption Mechanism and Sigmoidal Adsorption Isotherm into Porous Coordination Polymer
2018 StandoutNobel
The Magnetic Shielding Function of Molecules and Pi-Electron Delocalization
2005
Cohesive energy of 3dtransition metals: Density functional theory atomic and bulk calculations
1996
Structure and Stability of a High-Coverage( 1 × 1 )
1996 StandoutNobel
Comparison of exact and approximate density functionals for an exactly soluble model
1994
Quantum-Chemical Characterization of the Properties and Reactivities of Metal–Organic Frameworks
2015
Revealing Noncovalent Interactions
2010 Standout
Nonlinear electronic responses, Fukui functions and hardnesses as functionals of the ground-state electronic density
1996
The Beijing Density Functional (BDF) Program Package: Methodologies and Applications
2003
Fluctuation-dissipation theorem density-functional theory
2005
On the nonclassical asymptotic behavior of electronic properties in metal clusters
1991
Energies of curved metallic surfaces from the stabilized-jellium model
1992
Theoretical and Experimental Study on the Optoelectronic Properties of Nb3O7(OH) and Nb2O5 Photoelectrodes
2016
van der Waals forces in density functional theory: Perturbational long-range electron-interaction corrections
2005
The development of new exchange-correlation functionals
1998
Self-consistent mean-field models for nuclear structure
2003 Standout
Theory of surface plasmons and surface-plasmon polaritons
2006
Density functional. Theory and application to atoms and molecules
1998
Magic numbers for metallic clusters and the principle of maximum hardness.
1992
Generalized gradient approximation for the exchange-correlation hole of a many-electron system
1996 Standout
How Close Are the Slater and Becke–Roussel Potentials in Solids?
2015
Works of E. Engel being referenced
(e, 2e) spectroscopy of atomic clusters
1997
Investigation of the Correlation Potential from Kohn-Sham Perturbation Theory
2001
Insulating Ground States of Transition-Metal Monoxides from Exact Exchange
2009
Extension of the Thomas-Fermi-Dirac-Weizsacker model: four-order gradient corrections to the kinetic energy
1989
Noncollinear and collinear relativistic density-functional program for electric and magnetic properties of molecules
2004
Orbital‐dependent representation of the correlation energy functional: Properties of second‐order Kohn–Sham perturbation expansion
2006
Cluster-cluster collisions. III. Potential energy between clusters
1993
Local and nonlocal relativistic exchange-correlation energy functionals: Comparison to relativistic optimized-potential-model results
1995
Exact exchange-only potentials and the virial relation as microscopic criteria for generalized gradient approximations
1993
Relevance of semi‐core‐valence interaction for exact exchange calculations for group IVA, IIIA–VA, and IIB–VIA semiconductors
2016
Fourth-order gradient corrections to the exchange-only energy functional: Importance of∇ 2
1994
Generalized gradient approximation for the relativistic exchange-only energy functional
1996
Role of the core-valence interaction for pseudopotential calculations with exact exchange
2001
Four-component relativistic density functional calculations of heavy diatomic molecules
2000
Quantum theory of fast electron impact ionization of C60: application of the spherical jellium model
1999
Liquid-drop model for crystalline metals: Vacancy-formation, cohesive, and face-dependent surface energies
1991
Relativistic optimized-potential method: Exact transverse exchange and Møller-Plesset-based correlation potential
1998
Kohn-Sham perturbation theory: Simple solution to variational instability of second order correlation energy functional
2006
Wave-vector dependence of the exchange contribution to the electron-gas response functions: An analytic derivation
1990
Theory of metallic clusters: Asymptotic size dependence of electronic properties
1991
Density functional approach to quantum hadrodynamics: Local exchange potential for nuclear structure calculations
1995
Accuracy of the Krieger-Li-Iafrate approximation for molecules
2000
Systematic study of the Ib diatomic moleculesCu 2 , Ag 2 Au 2
1999
Pseudopotentials from orbital-dependent exchange-correlation functionals
1998
Local density functional for isovector-meson exchange
1995
Asymptotic behavior of exact exchange potential of slabs
2014
Asymptotic properties of the exchange energy density and the exchange potential of finite systems: relevance for generalized gradient approximations
1992
Solubility of the optimized-potential-method integral equation for finite systems
2005
Accurate optimized-potential-model solutions for spherical spin-polarized atoms: Evidence for limitations of the exchange-only local spin-density and generalized-gradient approximations
1993
Examining the role of pseudopotentials in exact-exchange-based Kohn-Sham gaps
2009
Exact exchange plane-wave-pseudopotential calculations for slabs
2014
Facco Bonettiet al.Reply:
2003
Density Functional Theory
2011
IMPLICIT DENSITY FUNCTIONALS FOR THE EXCHANGE-CORRELATION ENERGY: DESCRIPTION OF VAN DER WAALS BONDS
2001
From explicit to implicit density functionals
1999
Density functional approach to quantumhadrodynamics: Theoretical foundations and construction of extended thomas-fermi models
1992
Density Functional Theory: An Advanced Course
2010
Exact-exchange Kohn-Sham formalism applied to one-dimensional periodic electronic systems
2006
Gradient expansion forT s
1994
Analysis of semiclassical approximations in the framework of quantumhadrodynamics
1993
van der Waals bonds in density-functional theory
2000