Citation Impact
Citing Papers
Structural properties and 4f → 5d absorptions in Ce-doped LuAlO3: a first-principles study
2012
Understanding the apparent fractional charge of protons in the aqueous electrochemical double layer
2018
Large splittings of the 4f shell of Ce3+ in garnets
2013
Photoisomerization in different classes of azobenzene
2011 Standout
Host effects on the optically active 4f and 5d levels of Ce3+ in garnets
2013
Electron affinities of the first-row atoms revisited. Systematic basis sets and wave functions
1992 Standout
Update methods in multiconfigurational self-consistent field calculations
1982
First-Principles Study on Structural, Electronic, and Spectroscopic Properties of γ-Ca2SiO4:Ce3+ Phosphors
2015
A b i n i t i o RHF and CASSCF studies on Fe–O bond in high-valent iron-oxo-porphyrins
1988
A simple method for the evaluation of the second-order-perturbation energy from external double-excitations with a CASSCF reference wavefunction
1982
Bioorganometallic Chemistry of Ferrocene
2004 Standout
Generalization of analytic configuration interaction (CI) gradient techniques for potential energy hypersurfaces, including a solution to the coupled perturbed Hartree–Fock equations for multiconfiguration SCF molecular wave functions
1982
Symmetric group graphical approach to the direct configuration interaction method
1982
A theoretical study of low-lying electronic states of aminonitrene, phosphinonitrene, and phosphinocarbene
1991
Electronic properties and 4f → 5d transitions in Ce-doped Lu2SiO5: a theoretical investigation
2012
Full CI benchmark calculations for several states of the same symmetry
1987
Evidence for paramagnetism of NO molecules chemisorbed on transition-metal surfaces
1988 StandoutNobel
Ab initiostudy of bonding trends among the 14-electron diatomic systems: from B24-to F24+
1989
Are atoms intrinsic to molecular electronic wavefunctions? I. The FORS model
1982
A new determinant-based full configuration interaction method
1984
A direct MP2 gradient method
1990 StandoutNobel
Dissociation of diimide
1984
Modeling the potential of a charge distribution
1992 StandoutNobel
Structures of small carbon clusters: Cyclic ground state of C6
1986 StandoutNobel
Gaussian basis sets for use in correlated molecular calculations. I. The atoms boron through neon and hydrogen
1989 Standout
Copper Active Sites in Biology
2014 Standout
A second order multiconfiguration SCF procedure with optimum convergence
1985 Standout
Multiconfigurational Hartree–Fock studies of avoided curve crossing using the Newton–Raphson technique
1982
Progress and Perspectives of Electrochemical CO2 Reduction on Copper in Aqueous Electrolyte
2019 Standout
Hydrogen chemisorption on transition metal clusters
1985 StandoutNobel
Ab initio calculations on the local structure and the 4f–5d absorption and emission spectra of -doped YAG
2007
Gaussian basis sets for use in correlated molecular calculations. III. The atoms aluminum through argon
1993 Standout
Lanthanide-Activated Phosphors Based on 4f-5d Optical Transitions: Theoretical and Experimental Aspects
2017 Standout
Photoionization mass spectrometric study and a b i n i t i o calculations of ionization and bonding in P–H compounds; heats of formation, bond energies, and the 3B1–1A1 separation in PH+2
1986 StandoutNobel
Failure of Time-Dependent Density Functional Theory for Long-Range Charge-Transfer Excited States: The Zincbacteriochlorin−Bacteriochlorin and Bacteriochlorophyll−Spheroidene Complexes
2004 Standout
Fully optimized contracted Gaussian basis sets of triple zeta valence quality for atoms Li to Kr
1994 Standout
Projector augmented-wave method
1994 Standout
Stable Carbenes
1999 Standout
A complete active space SCF method (CASSCF) using a density matrix formulated super-CI approach
1980 Standout
The HeI excited electron spectrum of phosphine
1983
Quadratic configuration interaction. A general technique for determining electron correlation energies
1987 StandoutNobel
Principles for a direct SCF approach to LICAO –MO ab‐initio calculations
1982
Challenges for Density Functional Theory
2011 Standout
Apparent NAC Effect in Chorismate Mutase Reflects Electrostatic Transition State Stabilization
2003 StandoutNobel
Gaussian-1 theory: A general procedure for prediction of molecular energies
1989 StandoutNobel
General atomic and molecular electronic structure system
1993 Standout
Structural, electronic, and spectroscopic effects of Ga codoping on Ce-doped yttrium aluminum garnet: First-principles study
2010
Theoretical evidence for multiple 3d bondig in the V2 and Cr2 molecules
1983
General second-order MCSCF theory for large CI expansions
1982
Generalized Møller—Plesset perturbation theory applied to general MCSCF reference wave functions
1991
Carrier-Based Ion-Selective Electrodes and Bulk Optodes. 1. General Characteristics
1997 Standout
Structural relaxation effects on the lowest $$4f{-}5d$$ 4 f - 5 d transition of $$\hbox {Ce}^{3+}$$ Ce 3 + in garnets
2015
A fifth-order perturbation comparison of electron correlation theories
1989 StandoutNobel
Energy‐optimized GTO basis sets for LCAO Calculations. A Gradient Approach
1986
Full CI benchmark calculations for molecular properties
1987
Intrinsic bond strengths of multiple gallium–gallium bonds: A compliance matrix study using multiconfiguration self-consistent field wave functions and hybrid density functionals
2001
Energy Gaps in the 4f135d1 Manifold and Multiple Spontaneous Emissions in Yb2+-Doped CsCaBr3
2009
Light driven molecular switches: exploring and tuning their photophysical and photochemical properties
2006
An efficient internally contracted multiconfiguration–reference configuration interaction method
1988 Standout
Why does unrestricted Mo/ller–Plesset perturbation theory converge so slowly for spin-contaminated wave functions?
1988 StandoutNobel
Surface reactions of metal clusters. II. Reactivity surveys with D2, N2, and CO
1985 StandoutNobel
Benchmark full configuration-interaction calculations on HF and NH2
1986
Ab initio theoretical study of luminescence properties of Pr3+-doped Lu2O3
2011
The dissociation of H2 on the Ni(100) surface
1984
Full CI benchmark calculations on CH3
1987
MP2 energy evaluation by direct methods
1988 StandoutNobel
Theoretical Study of the Q and B Bands of Free-Base, Magnesium, and Zinc Porphyrins, and Their Derivatives
1999
Quantum chemical study of 4f→5d excitations of trivalent lanthanide ions doped in the cubic elpasolite Cs2NaYCl6. Ce3+ to Tb3+
2005
A method for two-electron Gaussian integral and integral derivative evaluation using recurrence relations
1988 StandoutNobel
Full CI benchmark calculations on N2, NO, and O2: A comparison of methods for describing multiple bonds
1987
MC SCF optimization using the direct, restricted step, second-order norm-extended optimization method
1984
4f and 5d Levels of Ce3+ in D2 8-fold oxygen coordination
2013
A direct approach to second-order MCSCF calculations using a norm extended optimization scheme
1984
Direct configuration interaction with a reference state composed of many reference configurations
1980
An Experimental and Computational Study of the Electron Affinity of Boron Oxide
1997
Theoretical Studies of Some Transition-Metal-Mediated Reactions of Industrial and Synthetic Importance
2000
Comparison of MBPT and coupled-cluster methods with full CI. Importance of triplet excitation and infinite summations
1983
First-Principles Study on Structural Properties and 4f → 5d Transitions of Locally Charge-Compensated Ce3+ in CaF2
2012
The restricted active space followed by second-order perturbation theory method: Theory and application to the study of CuO2 and Cu2O2 systems
2008
Ab Initio Crystal Field for Lanthanides
2016
Ab initio theoretical predictions of C28, C28H4, C28F4, (Ti@C28)H4, and M@C28 (M=Mg, Al, Si, S, Ca, Sc, Ti, Ge, Zr, and Sn)
1993 StandoutNobel
The analytic configuration interaction gradient method: Application to the cyclic and open isomers of the S3 molecule
1986
A second order MCSCF method for large CI expansions
1981
On the use of corresponding orbitals in the calculation of nonorthogonal transition moments
1981
π-Bonding and the Lone Pair Effect in Multiple Bonds Involving Heavier Main Group Elements: Developments in the New Millennium
2010 Standout
π-Bonding and the Lone Pair Effect in Multiple Bonds between Heavier Main Group Elements
1999 Standout
Molecular properties from perturbation theory: A Unified treatment of energy derivatives
1985
Computer Simulation Studies of the Catalytic Mechanism of Human Aldose Reductase
2000 StandoutNobel
Analytic energy second derivatives for general MCSCF wave functions
1984
Antisite defects in Ce-doped YAG (Y3Al5O12): first-principles study on structures and 4f–5d transitions
2012
Second-order perturbation theory with a complete active space self-consistent field reference function
1992 Standout
Nucleus-Independent Chemical Shifts (NICS) as an Aromaticity Criterion
2005 Standout
Electronic structure calculations on workstation computers: The program system turbomole
1989 Standout
Quantum Mechanical Continuum Solvation Models
2005 Standout
Benchmark full configuration-interaction calculations on H2O, F, and F−
1986
An efficient second-order MC SCF method for long configuration expansions
1985 Standout
A second-order, quadratically convergent multiconfigurational self-consistent field polarizable continuum model for equilibrium and nonequilibrium solvation
2002
Magnetic hysteresis up to 80 kelvin in a dysprosium metallocene single-molecule magnet
2018 StandoutScience
Theoretical characterization of the potential energy surface for H+N2→HN2. II. Computed points to define a global potential
1990
Mechanism of Oxidation Reactions Catalyzed by Cytochrome P450 Enzymes
2004 Standout
Ab initio theoretical study of the 4 f 8
2013
A full CI treatment of the 1A1–3B1 separation in methylene
1986
Calculation of the one-electron coupling coefficients in the configuration interaction method
1986
Theoretical study of the dipole moment function of OH(X 2Π)
1987
The evaluation of molecular electron affinities
1986
Finite-temperature characterization of ferrocene from first-principles molecular dynamics simulations
1994
Generalizations of Newton–Raphson and multiplicity independent Newton–Raphson approaches in multiconfigurational Hartree–Fock theory
1981
Ab Initio Methods for the Calculation of NMR Shielding and Indirect Spin−Spin Coupling Constants
1998
The energy of N2H2 and related compounds
1991 StandoutNobel
First and second derivatives of two electron integrals over Cartesian Gaussians using Rys polynomials
1984 StandoutNobel
Applied Hydroformylation
2012 Standout
Fully optimized contracted Gaussian basis sets for atoms Li to Kr
1992 Standout
Frozen Density Functional Free Energy Simulations of Redox Proteins: Computational Studies of the Reduction Potential of Plastocyanin and Rusticyanin
2003 StandoutNobel
NiNO. A model for NO on a metal surface
1984
Structural effects and4 f − 5 d
2010
Cubic contributions in multiconfigurational self-consistent-field (MCSCF) calculations
1982
A new direct CI method for large CI expansions in a small orbital space
1984
Ferrocene
1987
Single-Reference ab Initio Methods for the Calculation of Excited States of Large Molecules
2005 Standout
Works of Anders Heiberg being referenced
The effect of electron correlation on the metal—ligand bond in ferrocene
1984
Treatment of excited states in the CASSCF method: Application to BO
1981
The complete active space SCF (CASSCF) method in a Newton–Raphson formulation with application to the HNO molecule
1981
CAS SCF calculations of potential enregy curves for the BO− ion
1982
A Comparison of the Super-CI and the Newton-Raphson Scheme in the Complete Active Space SCF Method
1980
Potential curves of BO and LiO calculated with the complete active space SCF (CASSCF) method
1981