Citation Impact
Citing Papers
Supramolecular Binding Thermodynamics by Dispersion‐Corrected Density Functional Theory
2012 Standout
The calculations of excited-state properties with Time-Dependent Density Functional Theory
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Two‐Photon Absorption and the Design of Two‐Photon Dyes
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Density functional theory for transition metals and transition metal chemistry
2009
Atropisomerization of di-para-substituted propyl-bridged biphenyl cyclophanes
2012 StandoutNobel
Solvation free energies of molecules. The most stable anionic tautomers of uracil
2008 StandoutNobel
Equations of explicitly-correlated coupled-cluster methods
2008
Lifetime and predissociation yield of N214 b 1Πu(v=1)
2004 StandoutNobel
Nonlinear optical response of molecule in inhomogeneous solvation environment: A response theory formalism
2001
Multiconfigurational self-consistent field linear response for the polarizable continuum model: Theory and application to ground and excited-state polarizabilities of para-nitroaniline in solution
2003
Continuous surface charge polarizable continuum models of solvation. I. General formalism
2010 Standout
Structural Changes Accompanying Intramolecular Electron Transfer: Focus on Twisted Intramolecular Charge-Transfer States and Structures
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Cubic nonlinear optical response of a molecule in an inhomogeneous solvation environment: A response theory formalism
2002
Mechanism of Methanol Synthesis on Cu through CO2and CO Hydrogenation
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The ORCA quantum chemistry program package
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Fast Evaluation of Geometries and Properties of Excited Molecules in Solution: A Tamm-Dancoff Model with Application to 4-Dimethylaminobenzonitrile
2000
Photocurrent generation from a low band-gap and green BODIPY-based electrochromic polymer
2014 StandoutNobel
Two-response-time model based on CM2/INDO/S2 electrostatic potentials for the dielectric polarization component of solvatochromic shifts on vertical excitation energies
2000
Probing the interplay between geometric and electronic-structure features via high-harmonic spectroscopy
2019 StandoutNobel
Position and Orientation Control of a Photo- and Electrochromic Dithienylethene Using a Tripodal Anchor on Gold Surfaces
2015 StandoutNobel
Status and perspectives of CO2 conversion into fuels and chemicals by catalytic, photocatalytic and electrocatalytic processes
2013 Standout
Time-dependent density functional theory for molecules in liquid solutions
2001 Standout
Simple coupled-cluster singles and doubles method with perturbative inclusion of triples and explicitly correlated geminals: The CCSD(T)R12¯ model
2008
Quantum interference and multielectron effects in high-harmonic spectra of polar molecules
2013
Explicitly correlated benchmark calculations on C8H8 isomer energy separations: how accurate are DFT, double-hybrid, and composite ab initio procedures?
2012
A Processable Green Polymeric Electrochromic
2005
Accurate density functional calculations on frequency-dependent hyperpolarizabilities of small molecules
1998
Effect of Immobilization on Gold on the Temperature Dependence of Photochromic Switching of Dithienylethenes
2013 StandoutNobel
Influence of building block aromaticity in the determination of electronic properties of five-membered heterocyclic oligomers
2002
Challenges for Density Functional Theory
2011 Standout
Systematically convergent basis sets for explicitly correlated wavefunctions: The atoms H, He, B–Ne, and Al–Ar
2008
Stepwise “Dark Photoswitching” of Photochromic Dimers in a Junction
2016
Rotational Relaxation in ortho-Terphenyl: Using Atomistic Simulations to Bridge Theory and Experiment
2013 StandoutNobel
Conceptual Density Functional Theory
2003 Standout
Modeling of dynamic molecular solvent properties using local and cavity field approaches
2000
Density functional theory in surface chemistry and catalysis
2011 Standout
Large two-photon absorption cross sections in two-dimensional, charge-transfer, cumulene-containing aromatic molecules
1999
Ring currents
2000
Acetonitrile: A critical test case for solvent induced hyperpolarizabilities obtained by the reaction field model
1997
An Attempt To Bridge the Gap between Computation and Experiment for Nonlinear Optical Properties: Macroscopic Susceptibilities in Solution
2000
Correlated calculations of molecular dynamic polarizabilities
1997
Structure-to-property relations for two-photon absorption of hydrocarbon oligomers
1998
High-resolution ultraviolet laser spectroscopy on jet-cooled benzene molecules: Ground and excited electronic state polarizabilities determined from static Stark effect measurements
1999
Intermediate state representation approach to physical properties of electronically excited molecules
2004
Design of electrocatalysts for oxygen- and hydrogen-involving energy conversion reactions
2015 Standout
Helicenes: Synthesis and Applications
2011 Standout
Implementation of time-dependent density functional response equations
1999
Vibrational contributions to solute molecular properties obtained through a semiclassical model employing ellipsoidal cavities
1999
Optical polarizabilities of large molecules measured in near-field interferometry
2007
Paramagnetic Exchange Spin-Catalysis of theCis−TransIsomerization of Substituted Ethylenes
1996
Heterogeneous solvation: An ab initio approach
2001
Magnetic properties of carbon structures
2004
Chemistry with ADF
2001 Standout
Remarkable patterns of surface water ordering around polarized buckminsterfullerene
2011 StandoutNobel
Ab initio studies of two-photon absorption of some stilbenoid chromophores
2005
Dipole-allowed excited states of N2: Potential energy curves, vibrational analysis, and absorption intensities
2001
Thirty years of density functional theory in computational chemistry: an overview and extensive assessment of 200 density functionals
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Enhanced Conjugation in 1,4-Digermabutadiene
1997
Quantum superposition of molecules beyond 25 kDa
2019 StandoutNobel
A consistent and accurateab initioparametrization of density functional dispersion correction (DFT-D) for the 94 elements H-Pu
2010 Standout
Adiabatic time-dependent density functional methods for excited state properties
2002 Standout
Solvent-Induced Two-Photon Absorption of a Push−Pull Molecule
2000
Second harmonic generation second hyperpolarizability of water calculated using the combined coupled cluster dielectric continuum or different molecular mechanics methods
2004
Nonlinear optical property calculations by the long-range-corrected coupled-perturbed Kohn–Sham method
2005
Multiphoton Absorbing Materials: Molecular Designs, Characterizations, and Applications
2008 Standout
Computation of the static polarizabilities of multi-wall carbon nanotubes and fullerites using a Gaussian regularized point dipole interaction model
2006
A Study of the Nitrogen NMR Spectra of Azoles and their Solvent Dependence
2000
Functional Oligothiophenes: Molecular Design for Multidimensional Nanoarchitectures and Their Applications
2009 Standout
Electronic structure and polarizabilities of icosahedral fullerenes: A Pariser–Parr–Pople approach
2001
Enhanced Two‐Photon Absorption of Organic Chromophores: Theoretical and Experimental Assessments
2008
Nonlinear optical response properties of molecules in condensed phases using the coupled cluster/dielectric continuum or molecular mechanics methods
2003
Property-optimized Gaussian basis sets for molecular response calculations
2010 Standout
The Cotton–Mouton effect of furan and its homologues in the gas phase, for the pure liquids and in solution
2003
Coupled-cluster theory in quantum chemistry
2007 Standout
Broad Family of Carbon Nanoallotropes: Classification, Chemistry, and Applications of Fullerenes, Carbon Dots, Nanotubes, Graphene, Nanodiamonds, and Combined Superstructures
2015 Standout
Color Control in π-Conjugated Organic Polymers for Use in Electrochromic Devices
2010 Standout
Synthesis, two- and three-photon absorption, and optical limiting properties of fluorene-containing ferrocene derivatives
2005
π-Bonding and the Lone Pair Effect in Multiple Bonds between Heavier Main Group Elements
1999 Standout
Tunable Aggregation and Luminescence of Bis(diarylethene)sexithiophenes
2009 StandoutNobel
Electric moments in molecule interferometry
2011 StandoutNobel
Experimental and Quantum Chemical Studies of Cooperative Enhancement of Three-Photon Absorption, Optical Limiting, and Stabilization Behaviors in Multibranched and Dendritic Structures
2006
Coupled-cluster methods with perturbative inclusion of explicitly correlated terms: a preliminary investigation
2007
Anisotropy of the Induced Current Density (ACID), a General Method To Quantify and Visualize Electronic Delocalization
2005 Standout
Nucleus-Independent Chemical Shifts (NICS) as an Aromaticity Criterion
2005 Standout
Polarizability and optical rotation calculated from the approximate coupled cluster singles and doubles CC2 linear response theory using Cholesky decompositions
2004
Two-photon absorption in five-membered heteroaromatic oligomers
1999
Quantum Mechanical Continuum Solvation Models
2005 Standout
Chemical bonding on surfaces probed by X-ray emission spectroscopy and density functional theory
2004
Response functions from Fourier component variational perturbation theory applied to a time-averaged quasienergy
1998
Self-Consistent Field Calculation of Nuclear Magnetic Resonance Chemical Shielding Constants Using Gauge-Including Atomic Orbitals and Approximate Two-Electron Integrals
2018
A second-order, quadratically convergent multiconfigurational self-consistent field polarizable continuum model for equilibrium and nonequilibrium solvation
2002
A novel design for electric field deflectometry on extended molecular beams
2008
Static and Frequency-Dependent Polarizability Tensors for Carbon Nanotubes
2000
Solvent effects on the polarizabilities and hyperpolarizabilities of conjugated polymers
1999
Enhanced Separation Concept (ESC): Removing the Functional Subunit from the Electrode by Molecular Design
2019 StandoutNobel
1,3-Cyclopentanediyl Diradicals: Substituent and Temperature Dependence of Triplet−Singlet Intersystem Crossing
1999
A quantum mechanical method for calculating nonlinear optical properties of condensed phase molecules coupled to a molecular mechanics field: A quadratic multiconfigurational self-consistent-field/molecular mechanics response method
2001
Influence of conformational molecular dynamics on matter wave interferometry
2010 StandoutNobel
Assessment of a long-range corrected hybrid functional
2006 Standout
Simplified CCSD(T)-F12 methods: Theory and benchmarks
2009 Standout
A Density Functional Study of the Optical Spectra and Nonlinear Optical Properties of Heteroleptic Tetrapyrrole Sandwich Complexes: The Porphyrinato−Porphyrazinato−Zirconium(IV) Complex as a Case Study
1999
A Theory of Electron Transfer and Steady-State Optical Spectra of Chromophores with Varying Electronic Polarizability
1999
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
Photoswitchable Sexithiophene-Based Molecular Wires
2009 StandoutNobel
Theoretical study of linear and nonlinear absorption in platinum-organic compounds
2002
Mixed electric-magnetic second-order nonlinear optical response of helicenes
2005
Molecular properties in solution described with a continuum solvation model
2002
Organophosphorus π-Conjugated Materials
2006 Standout
Single-Reference ab Initio Methods for the Calculation of Excited States of Large Molecules
2005 Standout
Works of Dan Jonsson being referenced
Accurate quantum-chemical calculations using Gaussian-type geminal and Gaussian-type orbital basis sets: applications to atoms and diatomics
2007
Excited state properties through cubic response theory: polarizabilities of benzene and naphthalene
1997
Nonlinear optical response of molecules in a nonequilibrium solvation model
1998
A comparison of density-functional-theory and coupled-cluster frequency-dependent polarizabilities and hyperpolarizabilities
2005
Non-linear electric and magnetic properties obtained from cubic response functions in the random phase approximation
1996
Vibrational effects on electric and magnetic susceptibilities: application to the properties of the water molecule
2000
Hyperpolarizability depolarization ratios of nitroanilines
1997
Density functional response theory calculations of three-photon absorption
2004
The Cotton–Mouton effect of gaseous CO2, N2O, OCS, and CS2. A cubic response multiconfigurational self-consistent field study
2001
The hypermagnetizability of molecular oxygen
1997
The hyperpolarizability of trans-butadiene: A critical test case for quantum chemical models
1997
Response theory calculations of singlet-triplet transitions in molecular nitrogen
1995
Excited state polarizabilities in solution obtained by cubic response theory: Calculations on para-, ortho-, and meta-nitroaniline
1998
Cubic response functions in the multiconfiguration self-consistent field approximation
1996
The dispersion of the polarizability of C60: A confirmation of recent experimental results through theoretical calculations
2001
Magnetic properties with multiwavelets and DFT: the complete basis set limit achieved
2016
Cubic response functions in time-dependent density functional theory
2005
Electric and magnetic properties of fullerenes
1998
Cubic response functions in the random phase approximation
1995
Generalized integral-screening for efficient calculations of nonlinear optical properties of large molecules
1998
Character and spectra of triplet states in short polyenes
1995
Ab initio calculations of the polarizability and the hyperpolarizability of C60
1997
Cubic Optical Response of Molecules in a Nonequilibrium and Equilibrium Solvation Model
1999
Calculations of circular intensity differences in electric-field-induced second harmonic generation
1998
Calculations of static and dynamic polarizabilities of excited states by means of density functional theory
2004
Single determinant calculations of excited state polarizabilities
1997
Density-functional and electron correlated study of five linear birefringences—Kerr, Cotton–Mouton, Buckingham, Jones, and magnetoelectric—in gaseous benzene
2004
Saturation of the Optical Band Gap and Properties of Five-Membered Heteroaromatic Oligomers
1998
Response theory for static and dynamic polarizabilities of excited states
1996