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Chemistry
Netherlands
2025

D-Index & Metrics

Chemistry

D-Index
115
Citations
89789
World Ranking
610
National Ranking
17

Research.com Recognitions

  • 2025 - Research.com Chemistry in Netherlands Leader Award
  • 2022 - Research.com Chemistry in Netherlands Leader Award

Overview

Evert Jan Baerends is affiliated with the Vrije Universiteit Amsterdam in the Netherlands. Their research primarily focuses on areas intersecting physics and chemistry, with a notable emphasis on atomic and molecular physics, optics, and materials chemistry. Their work extends into catalysis, general health professions, and molecular biology.

Their scientific output covers a range of specialized topics, including advanced chemical physics studies, spectroscopy and quantum chemical studies, catalysis and oxidation reactions, machine learning in materials science, quantum superfluid helium dynamics, protein structure and dynamics, and chemical thermodynamics and molecular structure.

Frequent collaborators in their research include Vincenzo Barone, Peter M. W. Gill, Stefan Grimme, Dennis R. Salahub, and F. Matthias Bickelhaupt.

The most commonly used venues for publishing their research are:

  • arXiv (Cornell University)
  • Journal of Chemical Theory and Computation
  • Physical Chemistry Chemical Physics
  • The Journal of Chemical Physics
  • Inorganic Chemistry

Recent papers authored or co-authored by Evert Jan Baerends include:

  • "DFT exchange: sharing perspectives on the workhorse of quantum chemistry and materials science," 2022, Physical Chemistry Chemical Physics
  • "The Amsterdam Modeling Suite," 2025, The Journal of Chemical Physics
  • "Chemical potential, derivative discontinuity, fractional electrons, jump of the Kohn-Sham potential, atoms as thermodynamic open systems, and other (mis)conceptions of the density functional theory of electrons in molecules," 2022, arXiv (Cornell University)

Additional notable publications with co-authors include:

  • "Origin of the Enhanced Binding Capability toward Axial Nitrogen Bases of Ni(II) Porphyrins Bearing Electron-Withdrawing Substituents: An Electronic Structure and Bond Energy Analysis," 2020, Inorganic Chemistry
  • "Secondary Kinetic Peak in the Kohn-Sham Potential and Its Connection to the Response Step," 2022, Journal of Chemical Theory and Computation

Best Publications

  • Chemistry with ADF

    G.te Velde;F.M. Bickelhaupt;E.J. Baerends;C. Fonseca Guerra

  • Relativistic regular two‐component Hamiltonians

    E. van Lenthe;E. J. Baerends;J. G. Snijders

  • Towards an order-N DFT method

    C. Fonseca Guerra;J.G. Snijders;G.te Velde;E.J. Baerends

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

    E.J. Baerends;D.E. Ellis;P. Ros

  • Relativistic total energy using regular approximations

    E. van Lenthe;E. J. Baerends;J. G. Snijders

  • Optimized Slater-type basis sets for the elements 1-118.

    E. Van Lenthe;E. J. Baerends

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

    Erik van Lenthe;Andreas Ehlers;Evert-Jan Baerends

  • Numerical integration for polyatomic systems

    G. te Velde;E. J. Baerends

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

    E. van Lenthe;J. G. Snijders;E. J. Baerends

  • Towards an order

    C. Fonseca Guerra;J. G. Snijders;G. te Velde;E. J. Baerends

  • Kohn-Sham Density Functional Theory: Predicting and Understanding Chemistry

    F.M. Bickelhaupt;E.J. Baerends

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

    Célia Fonseca Guerra;Jan-Willem Handgraaf;Evert Jan Baerends;F. Matthias Bickelhaupt

  • Relativistic regular two-component Hamiltonians.

    E. van Lenthe;R.van Leeuwen;E.J. Baerends;J.G. Snijders

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

    Tom Ziegler;Arvi Rauk;Evert J. Baerends

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

    P. R. T. Schipper;O. V. Gritsenko;S. J. A. van Gisbergen;E. J. Baerends

  • A Quantum Chemical View of Density Functional Theory

    E. J. Baerends;O. V. Gritsenko

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

    S. K. Wolff;T. Ziegler;E. van Lenthe;E. J. Baerends

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

    B. Champagne;E. A. Perpete;S. J. A. van Gisbergen;E. J. Baerends

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

    D. P. Chong;O. V. Gritsenko;E. J. Baerends

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

    Louis Noodleman;Evert Jan Baerends

  • Roothaan-Hartree-Fock-Slater atomic wave functions

    Unknown

Frequent Co-Authors

Geert-Jan Kroes
Geert-Jan Kroes Leiden University
Tom Ziegler
Tom Ziegler University of Calgary
F. Matthias Bickelhaupt
F. Matthias Bickelhaupt Vrije Universiteit Amsterdam
Derk J. Stufkens
Derk J. Stufkens University of Amsterdam
Bernd Ensing
Bernd Ensing University of Amsterdam
Johannes Neugebauer
Johannes Neugebauer University of Münster
Andreas W. Ehlers
Andreas W. Ehlers University of Amsterdam
Jan Reedijk
Jan Reedijk Leiden University
Célia Fonseca Guerra
Célia Fonseca Guerra Vrije Universiteit Amsterdam
Nico M. M. Nibbering
Nico M. M. Nibbering Vrije Universiteit Amsterdam

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