Evert Jan Baerends

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Optimized Slater‐type basis sets for the elements 1–118

Erik Van Lenthe, Evert Jan Baerends, E. Baerends, 2003, J. Comput. Chem..

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

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

Voronoi deformation density (VDD) charges: Assessment of the Mulliken, Bader, Hirshfeld, Weinhold, and VDD methods for charge analysis

F. Matthias Bickelhaupt, Célia Fonseca Guerra, Evert Jan Baerends, 2004, J. Comput. Chem..

The distributed ASCI Supercomputer project

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

STO and GTO field‐induced polarization functions for H to Kr

Delano P. Chong, Evert Jan Baerends, Myrta Grüning, 2003, J. Comput. Chem..

Assessment of density functional methods for reaction energetics: Iridium‐catalyzed water oxidation as case study

Evert Jan Baerends, Andranik Kazaryan, E. Baerends, 2013, J. Comput. Chem..

Chemistry with ADF

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

Counterpoise correction is not useful for short and Van der Waals distances but may be useful at long range

Evert Jan Baerends, Xiao Wei Sheng, Lukasz Mentel, 2011, J. Comput. Chem..

Combining linear scaling and parallelization techniques in the Amsterdam Density Functional program.

Evert Jan Baerends, S.J.A. van Gisbergen, C. Fonseca Guerra, 2001 .

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 .

An explicit quantum chemical method for modeling large solvation shells applied to aminocoumarin C151.

Johannes Neugebauer, Evert Jan Baerends, Christoph R Jacob, 2005, The journal of physical chemistry. A.

Interpretation of the Kohn-Sham orbital energies as approximate vertical ionization potentials

Delano P. Chong, Evert Jan Baerends, E. Baerends, 2002 .

Quadratic integration over the three-dimensional Brillouin zone

Evert Jan Baerends, E. Baerends, G. Wiesenekker, 1991 .

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

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

Improved description of chemical barriers with generalized gradient approximations (GGAs) and meta-GGAs

Evert Jan Baerends, Myrta Grüning, Oleg V. Gritsenko, 2004 .

Geometry optimizations in the zero order regular approximation for relativistic effects.

Evert Jan Baerends, Andreas W. Ehlers, E. Baerends, 1999 .

An improved density matrix functional by physically motivated repulsive corrections.

Evert Jan Baerends, Katarzyna Pernal, E. Baerends, 2005, The Journal of chemical physics.

Density functional calculations of nuclear magnetic shieldings using the zeroth-order regular approximation (ZORA) for relativistic effects: ZORA nuclear magnetic resonance

Evert Jan Baerends, Tom Ziegler, E. Baerends, 1999 .

O2 evolution in the Fenton reaction.

Bernd Ensing, Evert Jan Baerends, Francesco Buda, 2003, Chemistry.

The merits of the frozen-density embedding scheme to model solvatochromic shifts.

Johannes Neugebauer, Evert Jan Baerends, Tomasz A Wesolowski, 2005, The Journal of chemical physics.

Asymptotic correction of the exchange-correlation kernel of time-dependent density functional theory for long-range charge-transfer excitations.

Evert Jan Baerends, E. Baerends, O. Gritsenko, 2004, The Journal of chemical physics.

An LCAO HFS investigation of the electronic structure of cobaltocene

Evert Jan Baerends, E. Baerends, C. Famiglietti, 1981 .

Gas-Phase Base-Induced 1,4-Eliminations: Occurence of Single-, Double- and Triple-Well E1cb Mechanisms

Evert Jan Baerends, E. J. Baerends, F. Bickelhaupt, 1995 .

A Quantum Chemical View of Density Functional Theory

Evert Jan Baerends, E. Baerends, O. Gritsenko, 1997 .

Multi‐step processes in gas‐phase reactions of halomethyl anions XCH2− (X = Cl,Br) with CH3X and NH3

F. Matthias Bickelhaupt, Evert Jan Baerends, E. Baerends, 1992 .

Assessment of a simple correction for the long-range charge-transfer problem in time-dependent density-functional theory.

Johannes Neugebauer, Evert Jan Baerends, E. Baerends, 2006, The Journal of chemical physics.

Self-consistent molecular Hartree—Fock—Slater calculations I. The computational procedure

Evert Jan Baerends, D. E. Ellis, E. Baerends, 1973 .

Hydrogen bonding in mimics of Watson-Crick base pairs involving C-H proton donor and F proton acceptor groups: a theoretical study.

Célia Fonseca Guerra, Evert Jan Baerends, F Matthias Bickelhaupt, 2004, Chemphyschem : a European journal of chemical physics and physical chemistry.

Numerical integration for polyatomic systems

Evert Jan Baerends, G. te Velde, E. Baerends, 1992 .

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 Carbon−Lithium Electron Pair Bond in (CH3Li)n (n = 1, 2, 4)

Nicolaas J. R. van Eikema Hommes, F. Matthias Bickelhaupt, Evert Jan Baerends, 1996 .

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 .

An analysis of nonlocal density functionals in chemical bonding

Evert Jan Baerends, Robert van Leeuwen, R. Leeuwen, 1994 .

Roothaan-Hartree-Fock-Slater atomic wave functions

Evert Jan Baerends, J. G. Snijders, E. Baerends, 1981 .

Adiabatic approximation of time-dependent density matrix functional response theory.

Evert Jan Baerends, Katarzyna Pernal, E. Baerends, 2007, The Journal of chemical physics.

Analysis of electron interaction and atomic shell structure in terms of local potentials

Evert Jan Baerends, Robert van Leeuwen, Oleg V. Gritsenko, 1994 .

Metal-to-Ligand Charge Transfer (MLCT) Photochemistry of fac-Mn(Cl)(CO)3(H-DAB): a Density Functional Study.

Evert Jan Baerends, E. Baerends, A. Rosa, 1996 .

The zero order regular approximation for relativistic effects: the effect of spin-orbit coupling in closed shell molecules.

Evert Jan Baerends, J. G. Snijders, E. Baerends, 1996 .

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 .

Physical interpretation and evaluation of the Kohn-Sham and Dyson components of the epsilon-I relations between the Kohn-Sham orbital energies and the ionization potentials

Evert Jan Baerends, Oleg V. Gritsenko, E. Baerends, 2003 .

DFT calculations on the electronic and geometrical structure of 18-crown-6 complexes with Ag+, Hg2+, Ag0, Hg+, Hg0, AgNO3, and HgX2 (X=Cl, Br, and I)

Evert Jan Baerends, E. Baerends, M. Alfimov, 2002 .

Modeling solvent effects on electron-spin-resonance hyperfine couplings by frozen-density embedding.

Johannes Neugebauer, Evert Jan Baerends, Paola Belanzoni, 2005, The Journal of chemical physics.

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

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

Precision of total energy and orbital energies with the expansion method for the optimized effective Kohn-Sham potential

Evert Jan Baerends, Oleg V. Gritsenko, Daniel R. Rohr, 2006 .

A perturbation theory approach to relativistic calculations

Evert Jan Baerends, J. G. Snijders, E. Baerends, 1978 .

Exploring the ability of frozen-density embedding to model induced circular dichroism.

Johannes Neugebauer, Evert Jan Baerends, E. Baerends, 2006, The journal of physical chemistry. A.

Self-consistent molecular hartree—fock—slater calculations. IV. On electron densities, spectroscopic constants and proton affinities of some small molecules

Evert Jan Baerends, W. Heijser, E. Baerends, 1976 .

The calculation of excitation energies based on the relativistic two-component zeroth-order regular approximation and time-dependent density-functional with full use of symmetry.

Evert Jan Baerends, Tom Ziegler, Erik van Lenthe, 2005, The Journal of chemical physics.

Electron pair density in the lowest 1Σ(u)(+) and 1Σ(g)(+) states of H2.

Jian Wang, Evert Jan Baerends, E. Baerends, 2011, The Journal of chemical physics.

Relativistic total energy using regular approximations

Evert Jan Baerends, J. G. Snijders, E. Baerends, 1994 .

The Effect of Microsolvation on E2 and SN2 Reactions: Theoretical Study of the Model System F− + C2H5F + nHF

F. Matthias Bickelhaupt, Evert Jan Baerends, E. Baerends, 1996 .

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

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

The Nature of the Hydrogen Bond in DNA Base Pairs: The Role of Charge Transfer and Resonance Assistance

Célia Fonseca Guerra, Evert Jan Baerends, J. G. Snijders, 1999 .

The ZORA formalism applied to the Dirac-Fock equation

J. H. van Lenthe, Evert Jan Baerends, J. G. Snijders, 1995 .

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

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

An approximate exchange-correlation hole density as a functional of the natural orbitals

Evert Jan Baerends, E. Baerends, M. Buijse, 2002 .

Relativistic regular two-component Hamiltonians.

Evert Jan Baerends, J. G. Snijders, R. Leeuwen, 1996 .

Electronic structure, magnetic properties, ESR, and optical spectra for 2-iron ferredoxin models by LCAO-X.alpha. valence bond theory

Evert Jan Baerends, Louis Noodleman, E. Baerends, 1984 .

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 .

Relativistic effects on bonding

Evert Jan Baerends, J. G. Snijders, T. Ziegler, 1981 .

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 .

A simple natural orbital mechanism of "pure" van der Waals interaction in the lowest excited triplet state of the hydrogen molecule.

Evert Jan Baerends, E. Baerends, O. Gritsenko, 2006, The Journal of chemical physics.

Might BF and BNR2 Be Alternatives to CO? A Theoretical Quest for New Ligands in Organometallic Chemistry

Roald Hoffmann, Evert Jan Baerends, R. Hoffmann, 1998 .

Relativistic regular two‐component Hamiltonians

Evert Jan Baerends, J. G. Snijders, E. Baerends, 1993 .

Calculation of bond energies in compounds of heavy elements by a quasi-relativistic approach

Evert Jan Baerends, Walter Ravenek, J. G. Snijders, 1989 .

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 .

Assessment of Conventional Density Functional Schemes for Computing the Dipole Moment and (Hyper)polarizabilities of Push−Pull π-Conjugated Systems†

Denis Jacquemin, Benoît Champagne, Bernard Kirtman, 2000 .

Solvation Effects on the SN2 Reaction between CH3Cl and Cl- in Water

Bernd Ensing, Evert Jan Baerends, Evert Jan Meijer, 2001 .

Exchange potential from the common energy denominator approximation for the Kohn–Sham Green’s function: Application to (hyper)polarizabilities of molecular chains

Evert Jan Baerends, Myrta Grüning, Oleg V. Gritsenko, 2002 .

Calculation of pressure in case of periodic boundary conditions

Evert Jan Baerends, E. Baerends, Manuel J. Louwerse, 2006 .

Relativistic atomic orbital contractions and expansions: magnitudes and explanations

Peter Schwerdtfeger, Evert Jan Baerends, J. G. Snijders, 1990 .

Counterintuitive Coulomb hole around the bond midplane.

Jian Wang, Evert Jan Baerends, E. Baerends, 2010, The Journal of chemical physics.

A theoretical study of the linear versus bent geometry for several MX2 molecules: MgF2, CaH2, CaF2, CeO2 and YbCl2

Evert Jan Baerends, Michael A. Peterson, E. Baerends, 1990 .

Excitation energies of metal complexes with time-dependent density functional theory

Evert Jan Baerends, Oleg V. Gritsenko, E. Baerends, 2004 .

Towards an order

Evert Jan Baerends, J. G. Snijders, C. Fonseca Guerra, 1998 .