Citation Impact
Citing Papers
Recent developments in libxc — A comprehensive library of functionals for density functional theory
2017
Theoretical Chemistry of Gold
2004 Standout
Implementation of divide‐and‐conquer method including Hartree‐Fock exchange interaction
2007 StandoutNobel
Guest Modulation of Spin‐Crossover Transition Temperature in a Porous Iron(II) Metal–Organic Framework: Experimental and Periodic DFT Studies
2014 StandoutNobel
Multipoles and interaction potentials in ionic materials from planewave-DFT calculations
2003
Comparative assessment of a new nonempirical density functional: Molecules and hydrogen-bonded complexes
2003 Standout
Exchange-correlation density functional beyond the gradient approximation
1998
WannierTools: An open-source software package for novel topological materials
2017 Standout
Higher-order gradient corrections for exchange-correlation functionals
1997
The ORCA quantum chemistry program package
2020 Standout
Computer Simulation of Liquids
2017 Standout
Polarizabilities of atoms and molecules, new insights into an old subject
2000
Electron-phonon interactions from first principles
2017 Standout
A new local density functional for main-group thermochemistry, transition metal bonding, thermochemical kinetics, and noncovalent interactions
2006 Standout
Aqueous Solvation Free Energies of Ions and Ion−Water Clusters Based on an Accurate Value for the Absolute Aqueous Solvation Free Energy of the Proton
2006 Standout
Challenges for Density Functional Theory
2011 Standout
Time-resolved molecular imaging
2016 StandoutNobel
Asymptotic correction approach to improving approximate exchange–correlation potentials: Time-dependent density-functional theory calculations of molecular excitation spectra
2000
Energy density analysis of embedded cluster models for an MgO crystal
2005
Dynamic polarizabilities and excitation spectra from a molecular implementation of time-dependent density-functional response theory: N2 as a case study
1996
“Water-in-salt” electrolyte enables high-voltage aqueous lithium-ion chemistries
2015 StandoutScience
Toward reliable density functional methods without adjustable parameters: The PBE0 model
1999 Standout
Ewald summation of electrostatic multipole interactions up to the quadrupolar level
2003
WIEN2k: An APW+lo program for calculating the properties of solids
2020 Standout
A new gradient-corrected exchange-correlation density functional
1997
Polarizabilities of individual molecules and ions in liquids from first principles
2008
Determination of Alkali and Halide Monovalent Ion Parameters for Use in Explicitly Solvated Biomolecular Simulations
2008 Standout
Chemistry with ADF
2001 Standout
Transferable interaction model forAl 2 O 3
2006
Interionic potentials from ab initio molecular dynamics: The alkaline earth oxides CaO, SrO, and BaO
2003
Alternative linear-scaling methodology for the second-order Møller-Plesset perturbation calculation based on the divide-and-conquer method
2007 StandoutNobel
Absolute Hydration Free Energy Scale for Alkali and Halide Ions Established from Simulations with a Polarizable Force Field
2006
An efficient implementation of time-dependent density-functional theory for the calculation of excitation energies of large molecules
1998 Standout
Lead‐Free Antiferroelectric Silver Niobate Tantalate with High Energy Storage Performance
2017 Standout
Laplacian-level density functionals for the kinetic energy density and exchange-correlation energy
2007
Thirty years of density functional theory in computational chemistry: an overview and extensive assessment of 200 density functionals
2017 Standout
Maximally localized Wannier functions: Theory and applications
2012 Standout
Electronic excitations: density-functional versus many-body Green’s-function approaches
2002 Standout
Time-dependent density functional theory within the Tamm–Dancoff approximation
1999 Standout
Colloquium: Strong-field phenomena in periodic systems
2018 StandoutNobel
Electronic spectrum of the confined auride ion
2003
Theory of complicated liquidsInvestigation of liquids, solvents and solvent effects with modern theoretical methods
2007
Optics and interferometry with atoms and molecules
2009 Standout
Quantum Scattering Calculations on Chemical Reactions
2003
Empirical electronic polarizabilities in oxides, hydroxides, oxyfluorides, and oxychlorides
2006
Simulating Monovalent and Divalent Ions in Aqueous Solution Using a Drude Polarizable Force Field
2010
Assessment of the Perdew–Burke–Ernzerhof exchange-correlation functional
1999 Standout
Molecular excitation energies to high-lying bound states from time-dependent density-functional response theory: Characterization and correction of the time-dependent local density approximation ionization threshold
1998 Standout
Software update: The ORCA program system—Version 5.0
2022 Standout
Assessment of a long-range corrected hybrid functional
2006 Standout
An updated version of wannier90: A tool for obtaining maximally-localised Wannier functions
2014 Standout
A long-range-corrected time-dependent density functional theory
2004 Standout
Consistent descriptions of metal–ligand bonds and spin-crossover in inorganic chemistry
2012
Single-Reference ab Initio Methods for the Calculation of Excited States of Large Molecules
2005 Standout
Works of Patrick J̈emmer being referenced
Exchange energy in Kohn-Sham density-functional theory
1995
Application of density functional theory to calculation of in-crystal anionic polarizability
1999
Analytical potential energy surface and quasi-classical dynamics for the reaction (,Σ)+()→()+(,Σ)
2001
Generation of functional derivatives in Kohn-Sham density-functional theory
1997
Evaluation of the many-body contributions to the interionic interactions in MgO
1998
Models of environmental effects on anion polarizability
1999
Dipole and quadrupole polarization in ionic systems: Ab initio studies
1999
Environmental Effects on Anion Polarizability: Variation with Lattice Parameter and Coordination Number
1998