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E

Evert Jan Baerends

Vrije Universiteit Amsterdam

100H-index
434Paper Count
6.8WCitation Count
Published Papers 138
Publication Date
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Improved TDDFT Excitation Energies with an Accurate Kohn-Sham Potential: Reassessment of the Double-Excitation Character of the Low Lying 21 A g Excited State of s-Trans-1,3-Butadiene
errJOURNAL OF CHEMICAL THEORY AND COMPUTATION
IF5.5
err2025-12-01
err0
PREAI
errBaerends, Evert Jan; Amati, Mario; Stoia, Sonia
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The Amsterdam Modeling Suite
errJOURNAL OF CHEMICAL PHYSICS
IF3.1
err2025-04-22
err0
errOAAI
errBaerends, Evert Jan; Aguirre, Nestor F.; Austin, Nick D.; Bickelhaupt, F. Matthias; Bulo, Rosa; Cappelli, Chiara; van Duin, Adri C. T.; Egidi, Franco; Fonseca Guerra, Celia; Forster, Arno; Franchini, Mirko; Goumans, Theodorus P. M.; Hellstrom, Matti; Jacob, Christoph R.; Jensen, Lasse; Krykunov, Mykhaylo; van Lenthe, Erik; Michalak, Artur; Mitoraj, Mariusz M.; Neugebauer, Johannes; Nicu, Valentin Paul; Philipsen, Pier; Ramanantoanina, Harry; Ruger, Robert; Schreckenbach, Georg; Stener, Mauro; Thijssen, Jos M.; Trnka, Tomas; Visscher, Lucas; Yakovlev, Alexei; van Gisbergen, Stan
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Dispersion Energies with the i-DMFT Method
errJOURNAL OF CHEMICAL THEORY AND COMPUTATION
IF5.5
err2024-06-25
err1
errOAAI
errHu, Yihan; Sheng, Xiaowei; Wang, Jian; Baerends, Evert Jan
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Secondary Kinetic Peak in the Kohn-Sham Potential and Its Connection to the Response Step
errJOURNAL OF CHEMICAL THEORY AND COMPUTATION
IF5.5
err2022-07-27
err6
errOAAI
errGiarrusso, Sara; Neugarten, Roeland; Baerends, Evert Jan; Giesbertz, Klaas J. H.
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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
errINORGANIC CHEMISTRY
IF4.7
err2020-07-29
err5
errOAAI
errAmati, Mario; Baerends, Evert Jan; Ricciardi, Giampaolo; Rosa, Angela
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The Electron Affinity as the Highest Occupied Anion Orbital Energy with a Sufficiently Accurate Approximation of the Exact Kohn-Sham Potential
errJOURNAL OF CHEMICAL THEORY AND COMPUTATION
IF5.5
err2019-12-03
err27
errOAAI
errAmati, M.; Stoia, S.; Baerends, E. J.
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Density functional approximations for orbital energies and total energies of molecules and solids
errJOURNAL OF CHEMICAL PHYSICS
IF3.1
err2018-08-07
err36
errOAAI
errBaerends, Evert Jan
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A non-JKL density matrix functional for intergeminal correlation between closed-shell geminals from analysis of natural orbital configuration interaction expansions
errJOURNAL OF CHEMICAL PHYSICS
IF3.1
err2018-03-09
err20
errOAAI
errvan Meer, R.; Gritsenko, O. V.; Baerends, E. J.
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Catalytic Oxidation of Water with High-Spin Iron(IV)-Oxo Species: Role of the Water Solvent
errACS CATALYSIS
IF13.1
err2017-05-15
err40
errOAAI
errBernasconi, Leonardo; Kazaryan, Andranik; Belanzoni, Paola; Baerends, Evert Jan
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Natural excitation orbitals from linear response theories: Time-dependent density functional theory, time-dependent Hartree-Fock, and time-dependent natural orbital functional theory
errJOURNAL OF CHEMICAL PHYSICS
IF3.1
err2017-01-31
err12
PREAI
errvan Meer, R.; Gritsenko, O. V.; Baerends, E. J.
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Comment on Kohn-Sham exchange-correlation potentials from second-order reduced density matrices [J. Chem. Phys. 143, 244116 (2015)]
errJOURNAL OF CHEMICAL PHYSICS
IF3.1
err2016-07-21
err11
errOAAI
errBaerends, Evert Jan; Gritsenko, Oleg
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On the errors of local density (LDA) and generalized gradient (GGA) approximations to the Kohn-Sham potential and orbital energies
errJOURNAL OF CHEMICAL PHYSICS
IF3.1
err2016-05-26
err59
PREAI
errGritsenko, O. V.; Mentel, L. M.; Baerends, E. J.
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Charge Effects on the Reactivity of Oxoiron(IV) Porphyrin Species: A DFT Analysis of Methane Hydroxylation by Polycationic Compound I and Compound II Mimics
errACS CATALYSIS
IF13.1
err2015-12-22
err29
PREAI
errRicciardi, Giampaolo; Baerends, Evert Jan; Rosa, Angela
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Real-space representation of electron correlation in π-conjugated systems
errJOURNAL OF CHEMICAL PHYSICS
IF3.1
err2015-05-29
err2
errOAAI
errWang, Jian; Baerends, Evert Jan
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Ligand Field Effects and the High Spin-High Reactivity Correlation in the H Abstraction by Non-Heme Iron(IV)-Oxo Complexes: A DFT Frontier Orbital Perspective
errACS CATALYSIS
IF13.1
err2015-02-03
err46
PREAI
errKazaryan, Andranik; Baerends, Evert Jan
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Physical Meaning of Virtual Kohn-Sham Orbitals and Orbital Energies: An Ideal Basis for the Description of Molecular Excitations
errJOURNAL OF CHEMICAL THEORY AND COMPUTATION
IF5.5
err2014-09-30
err198
errOAAI
errvan Meer, R.; Gritsenko, O. V.; Baerends, E. J.
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The density matrix functional approach to electron correlation: Dynamic and nondynamic correlation along the full dissociation coordinate
errJOURNAL OF CHEMICAL PHYSICS
IF3.1
err2014-06-03
err31
errOAAI
errMentel, L. M.; van Meer, R.; Gritsenko, O. V.; Baerends, E. J.
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Excitation energies with linear response density matrix functional theory along the dissociation coordinate of an electron-pair bond in N-electron systems
errJOURNAL OF CHEMICAL PHYSICS
IF3.1
err2014-01-08
err14
PREAI
errvan Meer, R.; Gritsenko, O. V.; Baerends, E. J.
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Can the Counterpoise Correction for Basis Set Superposition Effect Be Justified?
errJOURNAL OF CHEMICAL THEORY AND COMPUTATION
IF5.5
err2013-12-31
err173
PREAI
errMentel, L. M.; Baerends, E. J.
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A Frontier Orbital Study with ab Initio Molecular Dynamics of the Effects of Solvation on Chemical Reactivity: Solvent-Induced Orbital Control in FeO-Activated Hydroxylation Reactions
errJOURNAL OF THE AMERICAN CHEMICAL SOCIETY
IF15.6
err2013-06-07
err45
PREAI
errBernasconi, Leonardo; Baerends, Evert Jan
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Research Directions

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Co-authors
Cooperation Journals
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Kwang S. Kim
H-index: 122 · Papers: 1.1K
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Tom Ziegler
H-index: 95 · Papers: 682
D
David N. Hendrickson
H-index: 93 · Papers: 785
W
Wolfgang Lubitz
H-index: 89 · Papers: 659
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