Citation Impact
Citing Papers
Exact exchange-correlation potentials in spin-density functional theory and their discontinuities at unit electron number
2009
Coulomb engineering of the bandgap and excitons in two-dimensional materials
2017 StandoutNobel
The speed limit of optoelectronics
2022 StandoutNobel
Dynamic optical response of solids following 1-fs-scale photoinjection
2023 StandoutNatureNobel
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
2020 StandoutNobel
Computing chiroptical properties with first‐principles theoretical methods: Background and illustrative examples
2009
GROMACS: Fast, flexible, and free
2005 Standout
The strength and directionality of a halogen bond are co-determined by the magnitude and size of the σ-hole
2014
Model dielectric function for 2D semiconductors including substrate screening
2017
Steric engineering of metal-halide perovskites with tunable optical band gaps
2014
Fundamental Gaps in Finite Systems from Eigenvalues of a Generalized Kohn-Sham Method
2010
Dynamic emission Stokes shift and liquid-like dielectric solvation of band edge carriers in lead-halide perovskites
2019 StandoutNobel
Theoretical Study on the Complexes of Benzene with Isoelectronic Nitrogen‐Containing Heterocycles
2008
Structural and Electronic Properties of Fluorographene
2011
Uncovering temperature-dependent exciton-polariton relaxation mechanisms in hybrid organic-inorganic perovskites
2023 StandoutNobel
Density functional theory for transition metals and transition metal chemistry
2009
Accurate Band Gaps of Semiconductors and Insulators with a Semilocal Exchange-Correlation Potential
2009 Standout
Semiempirical GGA‐type density functional constructed with a long‐range dispersion correction
2006 Standout
Nature of anion-templated π+–π+ interactions
2011
Strong Charge-Transfer Excitonic Effects and the Bose-Einstein Exciton Condensate in Graphane
2010
A molecular dynamics study of the hydroxyl radical in solution applying self-interaction-corrected density functional methods
2005
Ab initio and DFT benchmark study for nucleophilic substitution at carbon (SN2@C) and silicon (SN2@Si)
2005
Electronics and optoelectronics of two-dimensional transition metal dichalcogenides
2012 Standout
Effect of the damping function in dispersion corrected density functional theory
2011 Standout
Stereochemical Communication within a Chiral Ion Pair Catalyst
2015 StandoutNobel
Electron–phonon coupling in hybrid lead halide perovskites
2016 Standout
Density-Functional Theory for Strongly Interacting Electrons
2009
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
SALMON: Scalable Ab-initio Light–Matter simulator for Optics and Nanoscience
2018
Semiempirical hybrid functional with improved performance in an extensive chemical assessment
2005
Modeling the adiabatic connection in H2
2007
First-principles calculations for point defects in solids
2014 Standout
Density-functional theory (hyper)polarizabilities of push-pull π-conjugated systems: Treatment of exact exchange and role of correlation
2005
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
Prescription for the design and selection of density functional approximations: More constraint satisfaction with fewer fits
2005
Halide Perovskite Photovoltaics: Background, Status, and Future Prospects
2019 Standout
Self-Assembled Monolayers of Thiolates on Metals as a Form of Nanotechnology
2005 Standout
Effect of the self-interaction error for three-electron bonds: On the development of new exchange-correlation functionals
2004
Comparative assessment of density functional methods for 3d transition-metal chemistry
2006
Functionalization of Graphene: Covalent and Non-Covalent Approaches, Derivatives and Applications
2012 Standout
A discrete solvent reaction field model for calculating molecular linear response properties in solution
2003
A new hybrid exchange–correlation functional using the Coulomb-attenuating method (CAM-B3LYP)
2004 Standout
The van der Waals coefficients between carbon nanostructures and small molecules: A time-dependent density functional theory study
2009
Local hybrid functionals
2003
Intravalley Spin–Flip Relaxation Dynamics in Single-Layer WS2
2018
Challenges for Density Functional Theory
2011 Standout
Quantifying the effects of the self-interaction error in DFT: When do the delocalized states appear?
2005
First-principles investigation of graphene fluoride and graphane
2010
Benchmark Database of Barrier Heights for Heavy Atom Transfer, Nucleophilic Substitution, Association, and Unimolecular Reactions and Its Use to Test Theoretical Methods
2005
Cubic or Orthorhombic? Revealing the Crystal Structure of Metastable Black-Phase CsPbI3 by Theory and Experiment
2018
Describing static correlation in bond dissociation by Kohn–Sham density functional theory
2005
“Water-in-salt” electrolyte enables high-voltage aqueous lithium-ion chemistries
2015 StandoutScience
Semiempirical hybrid density functional with perturbative second-order correlation
2006 Standout
From Discrete Electronic States to Plasmons: TDDFT Optical Absorption Properties of Agn(n= 10, 20, 35, 56, 84, 120) Tetrahedral Clusters
2008
Density functionals that are one- and two- are not always many-electron self-interaction-free, as shown for H2+, He2+, LiH+, and Ne2+
2007
Observation of Excitonic Rydberg States in Monolayer MoS2 and WS2 by Photoluminescence Excitation Spectroscopy
2015 StandoutNobel
A mixed-cation lead mixed-halide perovskite absorber for tandem solar cells
2016 StandoutScience
How dielectric screening in two-dimensional crystals affects the convergence of excited-state calculations: Monolayer MoS2
2013
Fractional charge perspective on the band gap in density-functional theory
2008
Effect of spin-orbit interaction on the optical spectra of single-layer, double-layer, and bulk MoS2
2013
Nonequilibrium optical properties in semiconductors from first principles: A combined theoretical and experimental study of bulk silicon
2016
Density-functional generalized-gradient and hybrid calculations of electromagnetic properties using Slater basis sets
2004
Communications: Elementary oxygen electrode reactions in the aprotic Li-air battery
2010
Chemistry with ADF
2001 Standout
Electron Injection from Copper Diimine Sensitizers into TiO2: Structural Effects and Their Implications for Solar Energy Conversion Devices
2015 StandoutNobel
Role of the exchange-correlation potential in ab initio electron transport calculations
2007
Plasmons in Strongly Coupled Metallic Nanostructures
2011 Standout
Application of time-dependent current-density-functional theory to nonlocal exchange-correlation effects in polymers
2003
A consistent and accurateab initioparametrization of density functional dispersion correction (DFT-D) for the 94 elements H-Pu
2010 Standout
Maximally localized Wannier functions: Theory and applications
2012 Standout
Time dependent density functional theory study of charge-transfer and intramolecular electronic excitations in acetone–water systems
2003
Second harmonic generation second hyperpolarizability of water calculated using the combined coupled cluster dielectric continuum or different molecular mechanics methods
2004
Potential Energy Curves for Cation−π Interactions: Off-Axis Configurations Are Also Attractive
2009
TD-DFT benchmarks: A review
2013
Design of Density Functionals by Combining the Method of Constraint Satisfaction with Parametrization for Thermochemistry, Thermochemical Kinetics, and Noncovalent Interactions
2006 Standout
Graphene, related two-dimensional crystals, and hybrid systems for energy conversion and storage
2015 StandoutScience
A Reversible and Higher-Rate Li-O 2 Battery
2012 StandoutScience
Design of Density Functionals That Are Broadly Accurate for Thermochemistry, Thermochemical Kinetics, and Nonbonded Interactions
2005
Local hybrid functionals: An assessment for thermochemical kinetics
2007
Insights into Current Limitations of Density Functional Theory
2008 StandoutScience
Influence of the exchange screening parameter on the performance of screened hybrid functionals
2006 Standout
Band widths and gaps from the Tran-Blaha functional: Comparison with many-body perturbation theory
2013
Large excitonic effects in monolayers of molybdenum and tungsten dichalcogenides
2012
Systematic optimization of long-range corrected hybrid density functionals
2008 Standout
The Halogen Bond
2016 Standout
Extraordinary Sunlight Absorption and One Nanometer Thick Photovoltaics Using Two-Dimensional Monolayer Materials
2013 Standout
Incorporation of rubidium cations into perovskite solar cells improves photovoltaic performance
2016 StandoutScience
Orbital-dependent density functionals: Theory and applications
2008
Electrical response of molecular chains in density functional theory: Ultranonlocal response from a semilocal functional
2008
Orbital- and state-dependent functionals in density-functional theory
2005
Recent Advances in Ultrathin Two-Dimensional Nanomaterials
2017 Standout
Construction of a generalized gradient approximation by restoring the density-gradient expansion and enforcing a tight Lieb–Oxford bound
2008
Ab initio correlation functionals from second-order perturbation theory
2006
Tests of second-generation and third-generation density functionals for thermochemical kineticsElectronic supplementary information (ESI) available: Mean errors for pure and hybrid DFT methods. See http://www.rsc.org/suppdata/cp/b3/b316260e/
2004
Benchmark Databases for Nonbonded Interactions and Their Use To Test Density Functional Theory
2005
Quantum Mechanical Continuum Solvation Models
2005 Standout
Accurate polymer polarizabilities with exact exchange density-functional theory
2003
Theoretical Insight into Gate-Opening Adsorption Mechanism and Sigmoidal Adsorption Isotherm into Porous Coordination Polymer
2018 StandoutNobel
Hybrid functional with separated range
2005
Photoactive Yellow Protein, A New Type of Photoreceptor Protein: Will This “Yellow Lab” Bring Us Where We Want to Go?
2003
Quantum-Chemical Characterization of the Properties and Reactivities of Metal–Organic Frameworks
2015
A discrete solvent reaction field model for calculating frequency-dependent hyperpolarizabilities of molecules in solution
2003
Meta-generalized gradient approximation: Explanation of a realistic nonempirical density functional
2004
Revealing Noncovalent Interactions
2010 Standout
New exchange-correlation density functionals: The role of the kinetic-energy density
2002
Intravalley Spin-Flip Relaxation Dynamics in Single-Layer WS2
2019
Absorption of CO2 and CS2 into the Hofmann-Type Porous Coordination Polymer: Electrostatic versus Dispersion Interactions
2013 StandoutNobel
Excitation energies in density functional theory: An evaluation and a diagnostic test
2008
Stable Room-Temperature Molecular Negative Differential Resistance Based on Molecule−Electrode Interface Chemistry
2004
Chiroptical properties from time-dependent density functional theory. I. Circular dichroism spectra of organic molecules
2002
The performance of semilocal and hybrid density functionals in 3d transition-metal chemistry
2006
Overcoming the electroluminescence efficiency limitations of perovskite light-emitting diodes
2015 StandoutScience
Excitation energies of molecules by time‐dependent density functional theory based on effective exact exchange Kohn–Sham potentials
2002
Away from generalized gradient approximation: Orbital-dependent exchange-correlation functionals
2005
Universal Solvation Model Based on Solute Electron Density and on a Continuum Model of the Solvent Defined by the Bulk Dielectric Constant and Atomic Surface Tensions
2009 Standout
Discontinuity of the exchange-correlation potential: Support for assumptions used to find it
2008
The effective local potential method: Implementation for molecules and relation to approximate optimized effective potential techniques
2007
Spurious fractional charge on dissociated atoms: Pervasive and resilient self-interaction error of common density functionals
2006
Single-Reference ab Initio Methods for the Calculation of Excited States of Large Molecules
2005 Standout
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 Myrta Grüning being referenced
STO and GTO field‐induced polarization functions for H to Kr
2003
Improved Description of Chemical Barriers with Generalized Gradient Approximations (GGAs) and Meta-GGAs
2004
Performance of Density Functionals for Calculating Barrier Heights of Chemical Reactions Relevant to Astrophysics
2004
Implementation and testing of Lanczos-based algorithms for Random-Phase Approximation eigenproblems
2011
On the required shape corrections to the local density and generalized gradient approximations to the Kohn–Sham potentials for molecular response calculations of (hyper)polarizabilities and excitation energies
2002
Exchange potential from the common energy denominator approximation for the Kohn–Sham Green’s function: Application to (hyper)polarizabilities of molecular chains
2002
Electronic properties of zircon and hafnon from many-body perturbation theory
2009
Density Functional Study of the Photoactive Yellow Protein's Chromophore
2001
Exciton-Plasmon States in Nanoscale Materials: Breakdown of the Tamm−Dancoff Approximation
2009
Shape corrections to exchange-correlation potentials by gradient-regulated seamless connection of model potentials for inner and outer region
2001
Exchange-correlation energy and potential as approximate functionals of occupied and virtual Kohn–Sham orbitals: Application to dissociating H2
2003
Effect of spatial nonlocality on the density functional band gap
2006
Second harmonic generation inh 2
2014
Real-time approach to the optical properties of solids and nanostructures: Time-dependent Bethe-Salpeter equation
2011
yambo: An ab initio tool for excited state calculations
2009
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
Density functionals from many-body perturbation theory: The band gap for semiconductors and insulators
2006