E. J. Baerends

发表

A review of "Conceptual Trends in Quantum Chemistry.

E. J. Baerends, E. S. Kryachko, J. L. Calais, 1995 .

Energetics of intermediates and reaction steps involved in the hydroformylation reaction catalyzed by HCo(CO)4. A theoretical study based on density functional theory

Walter Ravenek, Tom Ziegler, E. J. Baerends, 1989 .

Towards an order-N DFT method

J. G. Snijders, E. J. Baerends, E. Baerends, 1998 .

Orbital structure of the Kohn-Sham exchange potential and exchange kernel and the field-counteracting potential for molecules in an electric field

E. J. Baerends, E. Baerends, O. Gritsenko, 2001 .

On the calculation of multiplet energies by the hartree-fock-slater method

Arvi Rauk, Tom Ziegler, E. J. Baerends, 1977 .

One - determinantal pure state versus ensemble Kohn-Sham solutions in the case of strong electron correlation: CH2 and C2

E. J. Baerends, Oleg V. Gritsenko, E. Baerends, 1998 .

Approximation of the exchange-correlation Kohn-Sham potential with a statistical average of different orbital model potentials.

E. J. Baerends, Oleg V. Gritsenko, E. Baerends, 1999 .

BASIS SET EFFECTS IN DENSITY FUNCTIONAL CALCULATIONS ON THE METAL-LIGAND AND METAL-METAL BONDS OF CR(CO)5-CO AND (CO)5MN-MN(CO)5

J. G. Snijders, E. J. Baerends, G. te Velde, 1996 .

EXACT SOLUTIONS OF REGULAR APPROXIMATE RELATIVISTIC WAVE EQUATIONS FOR HYDROGEN-LIKE ATOMS

J. G. Snijders, E. J. Baerends, R. Leeuwen, 1994 .

Constructing accurate potential energy surfaces for a diatomic molecule interacting with a solid surface: H-2+Pt(111) and H-2+Cu(100)

E. J. Baerends, E. Baerends, G. Kroes, 2002 .

Self-consistent molecular Hartree-Fock-Slater calculations: III. The influence of non-spherical contributions to the electron density and potentials

E. J. Baerends, E. Baerends, P. Ros, 1975 .

Orbital interactions in hydrogen bonds important for cohesion in molecular crystals and mismatched pairs of DNA bases

E. J. Baerends, C. Fonseca Guerra, E. Baerends, 2002 .

Hydrogen Bonding in DNA Base Pairs: Reconciliation of Theory and Experiment

J. G. Snijders, E. J. Baerends, C. Fonseca Guerra, 2000 .

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 .

The effect of density-gradient corrections for a molecule-surface potential energy surface. Slab calculations on Cu(100)c(2x2)-CO

E. J. Baerends, G. te Velde, E. Baerends, 1994 .

Kohn-Sham potentials and exchange and correlation energy densities from one- and two-electron density matrices for Li2, N2, F2.

E. J. Baerends, Oleg V. Gritsenko, E. Baerends, 1998 .

Benchmark calculations of chemical reactions in density functional theory: comparison of the accurate Kohn-Sham solution with generalized gradient approximations for the H2+H and H2+H2 reactions.

E. J. Baerends, Oleg V. Gritsenko, E. Baerends, 1999 .

Relativistic calculations to assess the ability of the generalized gradient approximation to reproduce trends in cohesive properties of solids

E. J. Baerends, E. Baerends, P. Philipsen, 2000 .

An analytical six-dimensional potential energy surface for dissociation of molecular hydrogen on Cu(100)

E. J. Baerends, E. Baerends, G. Kroes, 1996 .

A Density Functional Study of the MLCT States of [Ru(bpy)3]2+ in D3 Symmetry

Claude Daul, E. J. Baerends, E. Baerends, 1994 .

Analysis and modelling of atomic and molecular kohn-sham potentials

E. J. Baerends, Oleg V. Gritsenko, R. Leeuwen, 1996 .

Kohn-Sham potentials corresponding to Slater and Gaussian basis set densities

E. J. Baerends, Oleg V. Gritsenko, P. R. T. Schipper, 1997 .