Evert Jan Baerends

Vrije Universiteit Amsterdam — Netherlands

Physics and Astronomy · Physical Sciences

100h-index67.5kcitations433works21.72yr avg
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Research Topics

Advanced Chemical Physics Studies(258), Spectroscopy and Quantum Chemical Studies(113), Photochemistry and Electron Transfer Studies(47), Inorganic Fluorides and Related Compounds(38), Molecular Junctions and Nanostructures(35)

Publications433 total

Improved TDDFT Excitation Energies with an Accurate Kohn–Sham Potential: Reassessment of the Double-Excitation Character of the Low Lying 2 <sup>1</sup> <i>A</i> <sub> <i>g</i> </sub> Excited State of s-Trans-1,3-Butadiene
Journal of Chemical Theory and Computation·2025
The Amsterdam Modeling Suite
The Journal of Chemical Physics·2025· 64 citedOpen Access
Dispersion Energies with the i-DMFT Method
Journal of Chemical Theory and Computation·2024· 1 citedOpen Access
DFT Exchange: Sharing Perspectives on the Workhorse of Quantum Chemistry and Materials Science
2022· 8 citedOpen Access
Secondary Kinetic Peak in the Kohn–Sham Potential and Its Connection to the Response Step
Journal of Chemical Theory and Computation·2022· 5 citedOpen Access
Reply to Comment on "Self-Consistent-Field Method for Correlated Many-Electron Systems with an Entropic Cumulant Energy", arXiv2202.05532v1
arXiv (Cornell University)·2022· 1 citedOpen Access
DFT Exchange: Sharing Perspectives on the Workhorse of Quantum Chemistry and Materials Science
2022· 26 citedOpen Access
Chemical potential, derivative discontinuity, fractional electrons, jump\n of the Kohn-Sham potential, atoms as thermodynamic open systems, and other\n (mis)conceptions of the density functional theory of electrons in molecules
arXiv (Cornell University)·2022· 25 citedOpen Access
Secondary kinetic peak in the Kohn-Sham potential and its connection to the response step
arXiv (Cornell University)·2022· 1 citedOpen Access
DFT exchange: sharing perspectives on the workhorse of quantum chemistry and materials science
Physical Chemistry Chemical Physics·2022· 251 citedOpen Access
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
Physical Chemistry Chemical Physics·2022Open Access
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
Inorganic Chemistry·2020· 8 citedOpen Access
The Electron Affinity as the Highest Occupied Anion Orbital Energy with a Sufficiently Accurate Approximation of the Exact Kohn–Sham Potential
Journal of Chemical Theory and Computation·2019· 40 citedOpen Access
Issue Information
Journal of Computational Chemistry·2019Open Access
Issue Information
Journal of Computational Chemistry·2019Open Access
Cerimònia d'investidura de doctor honoris causa a Sovan Lek i Evert Jan Baerends
DUGiMedia - Universitat de Girona·2019
Density functional approximations for orbital energies and total energies of molecules and solids
The Journal of Chemical Physics·2018· 48 citedOpen Access
Asymptotic nodal planes in the electron density and the potential in the effective equation for the square root of the density
The European Physical Journal B·2018· 22 citedOpen Access
A non-JKL density matrix functional for intergeminal correlation between closed-shell geminals from analysis of natural orbital configuration interaction expansions
The Journal of Chemical Physics·2018· 22 citedOpen Access
Catalytic Oxidation of Water with High-Spin Iron(IV)–Oxo Species: Role of the Water Solvent
ACS Catalysis·2017· 47 cited
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Frequent Co-authors

J. G. Snijders(18), O. V. Gritsenko(12), Erik van Lenthe(10), S. J. A. van Gisbergen(9), F. Matthias Bickelhaupt(8), Tom Ziegler(7), Célia Fonseca Guerra(6), P. R. T. Schipper(5), G. te Velde(3), P. Ros(3), Robert van Leeuwen(3), D. E. Ellis(2), Delano P. Chong(2), R. van der Meer(2), Angela Rosa(2), Stan van Gisbergen(2), Tomasz A. Wesołowski(2), Jan‐Willem Handgraaf(1), Arvi Rauk(1), P. Vernooijs(1)