S. V. Gisbergen

发表

The failure of generalized gradient approximations (GGAs) and meta-GGAs for the two-center three-electron bonds in He-2(+), (H2O)(2)(+), and (NH3)(2)(+)

M. Grüning, E. Baerends, O. Gritsenko, 2001 .

VU Research Portal The distributed ASCI supercomputer project

Rutger F. H. Hofman, A. Tanenbaum, G. Pierre, 2002 .

Eliminating Multiple Interventions Using a Single Rig-Up Coiled-Tubing Solution

S. V. Gisbergen, Jeremy Harris, M. Brady, 2008 .

Time‐dependent density functional theory simulation of hyper‐Raman spectra

B. Champagne, S. V. Gisbergen, O. Quinet, 2006 .

APPLICATION OF TIME-DEPENDENT DENSITY FUNCTIONAL RESPONSE THEORY TO RAMAN SCATTERING

J. G. Snijders, E. Baerends, S. V. Gisbergen, 1996 .

Excitation energies of dissociating H2: A problematic case for the adiabatic approximation of time-dependent density functional theory

E. Baerends, A. Görling, O. Gritsenko, 2000 .

On the origin of the field-counteracting term of the Kohn-Sham exchange-correlation potential of molecular chains in an electric field

E. Baerends, O. Gritsenko, P. Schipper, 2000 .

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

M. Grüning, E. Baerends, O. Gritsenko, 2002 .

Time-dependent density functional result for the dynamic hyperpolarizabilities of C60.

J. G. Snijders, E. Baerends, S. V. Gisbergen, 1997 .

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

E. Baerends, A. Rosa, G. Ricciardi, 2000 .

EXCITATION ENERGIES FOR TRANSITION METAL COMPOUNDS FROM TIME-DEPENDENT DENSITY FUNCTIONAL THEORY. APPLICATIONS TO MNO4-, NI(CO)4, AND MN2(CO)10

J. G. Snijders, E. Baerends, A. Rosa, 1999 .

Influence of the exchange-correlation potential in density-functional calculations on polarizabilities and absorption spectra of alkali-metal clusters

E. Baerends, S. V. Gisbergen, J. M. Pacheco, 2001 .

Implementation of time-dependent density functional response equations

J. G. Snijders, S.J.A. van Gisbergen, Evert Jan Baerends, 1999 .

Chemistry with ADF

F. Matthias Bickelhaupt, Célia Fonseca Guerra, Evert Jan Baerends, 2001, J. Comput. Chem..

Shape corrections to exchange-correlation potentials by gradient-regulated seamless connection of model potentials for inner and outer region

Evert Jan Baerends, Myrta Grüning, S.J.A. van Gisbergen, 2001 .

A DFT/TDDFT interpretation of the ground and excited states of porphyrin and porphyrazine complexes

Evert Jan Baerends, S.J.A. van Gisbergen, E. Baerends, 2002 .

The Optical Spectra of NiP, NiPz, NiTBP, and NiPc: Electronic Effects of Meso-tetraaza Substitution and Tetrabenzo Annulation

E. Baerends, A. Rosa, G. Ricciardi, 2001 .

Interstitial Mn as a new donor in GaP and GaAs: an EPR study

M. Godlewski, T. Gregorkiewicz, C. Ammerlaan, 1991 .

Nuclear interactions of defects in semiconductors — magnetic resonance measurements

N. T. Son, T. Gregorkiewicz, C. Ammerlaan, 1992 .

2.40 – Time-dependent Density Functional Resonance Theory

E. Baerends, S. V. Gisbergen, 2003 .

Even‐tempered slater‐type orbitals revisited: From hydrogen to krypton

Delano P. Chong, Erik Van Lenthe, Evert Jan Baerends, 2004, J. Comput. Chem..

Molecular calculations of excitation energies and (hyper)polarizabilities with a statistical average of orbital model exchange-correlation potentials

Evert Jan Baerends, S.J.A. van Gisbergen, Oleg V. Gritsenko, 2000 .

Time-dependent density functional calculations on the electronic absorption spectrum of free base porphin

E. Baerends, A. Rosa, G. Ricciardi, 1999 .

Density-functional-theory response-property calculations with accurate exchange-correlation potentials

Evert Jan Baerends, J. G. Snijders, S.J.A. van Gisbergen, 1998 .

Improved density functional theory results for frequency‐dependent polarizabilities, by the use of an exchange‐correlation potential with correct asymptotic behavior

J. G. Snijders, R. Leeuwen, E. Baerends, 1996 .

Electronic Spectra of M(CO)6 (M = Cr, Mo, W) Revisited by a Relativistic TDDFT Approach

J. G. Snijders, E. J. Baerends, S.J.A. van Gisbergen, 1999 .

Chiroptical properties from time-dependent density functional theory. II. Optical rotations of small to medium sized organic molecules

E. Baerends, S. Patchkovskii, J. Autschbach, 2002 .

A density-functional theory study of frequency-dependent polarizabilities and Van der Waals dispersion coefficients for polyatomic molecules

Evert Jan Baerends, J. G. Snijders, S.J.A. van Gisbergen, 1995 .

Calculating frequency-dependent hyperpolarizabilities using time-dependent density functional theory

Evert Jan Baerends, J. G. Snijders, S.J.A. van Gisbergen, 1998 .

Assessment of Conventional Density Functional Schemes for Computing the Polarizabilities and Hyperpolarizabilities of Conjugated Oligomers: An Ab Initio Investigation of Polyacetylene Chains

Benoît Champagne, Bernard Kirtman, Evert Jan Baerends, 1998 .

Electric field dependence of the exchange-correlation potential in molecular chains

Benoît Champagne, Bernard Kirtman, Evert Jan Baerends, 1999 .

Erratum: “Assessment of conventional density functional schemes for computing the polarizabilities and hyperpolarizabilities of conjugated oligomers: An ab initio investigation of polyacetylene chains” [J. Chem. Phys. 109, 10489 (1998)]

J. G. Snijders, E. Baerends, B. Champagne, 1999 .

Chiroptical properties from time-dependent density functional theory. I. Circular dichroism spectra of organic molecules

Evert Jan Baerends, Jochen Autschbach, Stan J. A. van Gisbergen, 2002 .

Accurate density functional calculations on frequency-dependent hyperpolarizabilities of small molecules

Evert Jan Baerends, J. G. Snijders, S.J.A. van Gisbergen, 1998 .

Density functional results for isotropic and anisotropic multipole polarizabilities and C6, C7, and C8 Van der Waals dispersion coefficients for molecules

Evert Jan Baerends, J. G. Snijders, S.J.A. van Gisbergen, 1997 .

The distributed ASCI Supercomputer project

Peter M. A. Sloot, Cees T. A. M. de Laat, Dennis Koelma, 2000, OPSR.

Towards excitation energies and (hyper)polarizability calculations of large molecules. Application of parallelization and linear scaling techniques to time-dependent density functional response theory

E. Baerends, S. V. Gisbergen, C. F. Guerra, 2000, J. Comput. Chem..

Molecular response property calculations using Time-dependent Density Functional theory

S. V. Gisbergen, 1998 .