Citation Impact
Citing Papers
The history and evolution of configuration interaction
1998
Efficiency enhancement in low-bandgap polymer solar cells by processing with alkane dithiols
2007 StandoutNobel
Computing chiroptical properties with first‐principles theoretical methods: Background and illustrative examples
2009
Ion-Pair-Mediated Asymmetric Synthesis of a Configurationally Stable Mononuclear Tris(diimine)-Iron(II) Complex
2002 StandoutNobel
Polymer–Fullerene Composite Solar Cells
2007 Standout
The calculations of excited-state properties with Time-Dependent Density Functional Theory
2012 Standout
Time-Dependent Density Functional Response Theory for Electronic Chiroptical Properties of Chiral Molecules
2010
Polymer–Fullerene Bulk‐Heterojunction Solar Cells
2010 Standout
Stereochemical Communication within a Chiral Ion Pair Catalyst
2015 StandoutNobel
Rylene and Related Diimides for Organic Electronics
2010 Standout
The Hydrogen Bond in the Solid State
2002 Standout
Electron affinities of the first-row atoms revisited. Systematic basis sets and wave functions
1992 Standout
Morphology of polymer/fullerene bulk heterojunction solar cells
2005
Energy-adjusted pseudopotentials for the actinides. Parameter sets and test calculations for thorium and thorium monoxide
1994 Standout
Symmetric group graphical approach to the direct configuration interaction method
1982
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
Charge separation and recombination in self-organizing nanostructured donor–acceptor block copolymer films
2009
The ORCA quantum chemistry program package
2020 Standout
Ab initio HF–CI calculations of the electronic ‘‘band structure’’ in the Fe2 molecule
1982
Charge Photogeneration in Organic Solar Cells
2010 Standout
The ORCA program system
2011 Standout
Time-dependent density functional theory for molecules in liquid solutions
2001 Standout
An ab initio treatment of the electronic absorption spectra of excess-electron alkali halide clusters Nan+1Cln up to Na18Cl17
1995
Benchmark calculations with correlated molecular wave functions. IV. The classical barrier height of the H+H2→H2+H reaction
1994 Standout
Gaussian basis sets for use in correlated molecular calculations. III. The atoms aluminum through argon
1993 Standout
A method for calculating vibrational bound states: Iterative solution of the collocation equations constructed from localized basis sets
1990
Expanded Theory of H- and J-Molecular Aggregates: The Effects of Vibronic Coupling and Intermolecular Charge Transfer
2018 Standout
Automation of the implementation of spin-adapted open-shell coupled-cluster theories relying on the unitary group formalism
1994
Supramolecular Chirality in Self-Assembled Systems
2015 Standout
Localized orbital/local origin method for calculation and analysis of NMR shieldings. Applications to 13C shielding tensors
1985
General atomic and molecular electronic structure system
1993 Standout
Metal cluster ion photofragmentation
1986 StandoutNobel
The density-matrix renormalization group
2005 Standout
Quantum-chemical embedding methods for treating local electronic excitations in complex chemical systems
2012
An efficient internally contracted multiconfiguration–reference configuration interaction method
1988 Standout
Application of cluster expansion techniques to open shells: Calculation of difference energies
1984
Efficient Long-Range Stereochemical Communication and Cooperative Effects in Self-Assembled Fe4L6 Cages
2012 StandoutNobel
Electron correlation effects in electron-hole recombination in organic light-emitting diodes
2003
Charge-Transfer and Energy-Transfer Processes in π-Conjugated Oligomers and Polymers: A Molecular Picture
2004 Standout
Quantum chemistry using the density matrix renormalization group
2001
A comparative study of the molecules Cu2 and Ag2 by all electron ab initio HF–CI methods
1983
The Optical Resonances in Carbon Nanotubes Arise from Excitons
2005 StandoutScienceNobel
Approximating full configuration interaction with selected configuration interaction and perturbation theory
1991
Functional π-Gelators and Their Applications
2014 Standout
Electron Injection from Copper Diimine Sensitizers into TiO2: Structural Effects and Their Implications for Solar Energy Conversion Devices
2015 StandoutNobel
Evidence for Intramolecular N−H···O Resonance-Assisted Hydrogen Bonding in β-Enaminones and Related Heterodienes. A Combined Crystal-Structural, IR and NMR Spectroscopic, and Quantum-Mechanical Investigation
2000 Standout
An efficient implementation of time-dependent density-functional theory for the calculation of excitation energies of large molecules
1998 Standout
Introduction of n-electron valence states for multireference perturbation theory
2001 Standout
The density functional formalism, its applications and prospects
1989 Standout
Equation-of-motion spin-flip coupled-cluster model with single and double substitutions: Theory and application to cyclobutadiene
2003
Electronic Structure of 1 to 2 nm Diameter Silicon Core/Shell Nanocrystals: Surface Chemistry, Optical Spectra, Charge Transfer, and Doping
2003 StandoutNobel
Adiabatic time-dependent density functional methods for excited state properties
2002 Standout
Density-matrix renormalization group studies of metal-halogen chains within a two-band extended Peierls-Hubbard model
1999
Polymer‐Fullerene Bulk‐Heterojunction Solar Cells
2009 Standout
Electronic Structure of Tubular Aromatic Molecules Derived from the Metallic (5,5) Armchair Single Wall Carbon Nanotube
2004 StandoutNobel
Natural chemical shielding analysis of nuclear magnetic resonance shielding tensors from gauge-including atomic orbital calculations
1997
One-electron density matrices and energy gradients in the random phase approximation
1994
A direct algorithm for self-consistent-field linear response theory and application to C60: Excitation energies, oscillator strengths, and frequency-dependent polarizabilities
1993
Solution of the large matrix equations which occur in response theory
1988
Coupled-cluster theory in quantum chemistry
2007 Standout
A novel discrete variable representation for quantum mechanical reactive scattering via the S-matrix Kohn method
1992 Standout
TWO-PHOTON–INDUCED FLUORESCENCE
1997
An efficient method for the evaluation of coupling coefficients in configuration interaction calculations
1988 Standout
Saturation of Cubic Optical Nonlinearity in Long-Chain Polyene Oligomers
1994 StandoutScienceNobel
Towards an unified hydrogen-bond theory
2000
Charge-transfer excited state properties of chiral transition metal coordination compounds studied by chiroptical spectroscopy
1998
Gaussian basis sets for use in correlated molecular calculations. V. Core-valence basis sets for boron through neon
1995 Standout
Nucleus-Independent Chemical Shifts (NICS) as an Aromaticity Criterion
2005 Standout
Quantum Mechanical Continuum Solvation Models
2005 Standout
Quantum chemistry using the density matrix renormalization group II
2003
Electronic spectra of mono-olefins. RPA calculations on ethylene, propene, and cis- and trans-2-butene
1985
Excited states theory for optimized orbitals and valence optimized orbitals coupled-cluster doubles models
2000
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
Resolution, X-ray structure and absolute configuration of a double-stranded helical diiron(II) bis(terpyridine) complex
1999 StandoutNobel
Chiroptical properties from time-dependent density functional theory. I. Circular dichroism spectra of organic molecules
2002
Valence bond approach to exact nonlinear optical properties of conjugated systems
1989
A long-range-corrected time-dependent density functional theory
2004 Standout
Multireference perturbation theory for large restricted and selected active space reference wave functions
2000
Treatment of electronic excitations within the adiabatic approximation of time dependent density functional theory
1996 Standout
A spectroscopy oriented configuration interaction procedure
2003
Density Matrix Analysis and Simulation of Electronic Excitations in Conjugated and Aggregated Molecules
2002
Single-Reference ab Initio Methods for the Calculation of Excited States of Large Molecules
2005 Standout
Natural transition orbitals
2003 Standout
Works of Sten Rettrup being referenced
Electron density of orthoboric acid determined by X-ray diffraction at 105 K and ab initio calculations
1986
Average virtual orbitals in configuration interaction studies with application to the low‐lying singlet states of the carbon monoxide and acetone molecules
1992
Hartree–Fock operators to improve virtual orbitals and configuration interaction energies
1994
A recursive formula for Young's orthogonal representation
1977
An iterative method for calculating several of the extreme eigensolutions of large real non-symmetric matrices
1982
Benchmarking Second Order Methods for the Calculation of Vertical Electronic Excitation Energies: Valence and Rydberg States in Polycyclic Aromatic Hydrocarbons
2009
A configuration interaction (CI) procedure for the evaluation of two-photon electronic transition probabilities. Program implementation with application to the A1g→B2u transition of benzene
1986
Two-Dimensional Model for Polymer-Based Photovoltaic Cells: Numerical Simulations of Morphology Effects
2004
Efficient truncation strategies for multi-reference configuration interaction molecular energies and properties
1998
Large‐scale RPA calculations of chiroptical properties of organic molecules: Program RPAC
1983
A new symmetric group program for direct configuration interaction studies of molecules
1987
A programmable spin-free method for configuration interaction
1977
Clifford algebra realization of Rumer-Weyl basis
1989
A programmable spin-free method for configuration interaction
1977