Evert Jan Baerends

67.6k citations

368 papers · 57.5k indexed · 19 hit papers · h-index 93

Atomic and Molecular Physics, and Optics top 0.01%
Materials Chemistry top 0.05%
Organic Chemistry top 0.02%
Inorganic Chemistry top 0.01%
Physical and Theoretical Chemistry top 0.01%

Co-authors: J. G. Snijders Erik van Lenthe G. te Velde Célia Fonseca Guerra O. V. Gritsenko S. J. A. van Gisbergen Tom Ziegler F. Matthias Bickelhaupt
Topics: Advanced Chemical Physics Studies (232 papers)Spectroscopy and Quantum Chemical Studies (105 papers)Photochemistry and Electron Transfer Studies (43 papers)
Cited by: Inorganic Chemistry Physical and Theoretical Chemistry Atomic and Molecular Physics, and Optics
Journals: Journal of the American Chemical Society Physical Review Letters Angewandte Chemie International Edition
Partner nations: Netherlands China South Korea

In The Last Decade

Evert Jan Baerends

364 papers receiving 56.5k citations

Hit Papers

5 papers align trajectories

What are hit papers?

Hit papers significantly outperform the citation benchmark for their cohort. A paper qualifies if it has ≥500 total citations, achieves ≥1.5× the top-1% citation threshold for papers in the same subfield and year (this is the minimum needed to enter the top 1%, not the average within it), or reaches the top citation threshold in at least one of its specific research topics.

Chemistry with ADF

2001 8.9k citations Evert Jan Baerends et al. Journal of Computational Chemistry profile →
Relativistic regular two-component Hamiltonians

1993 3.8k citations Erik van Lenthe, Evert Jan Baerends et al. profile →
Relativistic total energy using regular approximations

1994 2.9k citations Erik van Lenthe, Evert Jan Baerends et al. profile →
Self-consistent molecular Hartree—Fock—Slater calculations I. The computational procedure

1973 2.8k citations Evert Jan Baerends et al. profile →
Towards an order- N DFT method

1998 2.5k citations Evert Jan Baerends et al. profile →
Optimized Slater‐type basis sets for the elements 1–118

2003 2.4k citations Erik van Lenthe, Evert Jan Baerends Journal of Computational Chemistry profile →
Numerical integration for polyatomic systems

1992 1.7k citations Evert Jan Baerends et al. profile →
The zero-order regular approximation for relativistic effects: The effect of spin–orbit coupling in closed shell molecules

1996 1.5k citations Erik van Lenthe, Evert Jan Baerends et al. profile →
Exchange-correlation potential with correct asymptotic behavior

1994 1.3k citations Evert Jan Baerends et al. profile →
Relativistic regular two-component Hamiltonians

1996 1.0k citations Erik van Lenthe, Evert Jan Baerends et al. profile →
Voronoi deformation density (VDD) charges: Assessment of the Mulliken, Bader, Hirshfeld, Weinhold, and VDD methods for charge analysis

2003 993 citations Evert Jan Baerends et al. Journal of Computational Chemistry profile →
On the calculation of multiplet energies by the hartree-fock-slater method

1977 810 citations Evert Jan Baerends et al. profile →
Roothaan-Hartree-Fock-Slater atomic wave functions

1981 763 citations P. Vernooijs, Evert Jan Baerends et al. profile →
Molecular calculations of excitation energies and (hyper)polarizabilities with a statistical average of orbital model exchange-correlation potentials

2000 628 citations O. V. Gritsenko, Evert Jan Baerends et al. profile →
A Quantum Chemical View of Density Functional Theory

1997 517 citations Evert Jan Baerends, O. V. Gritsenko The Journal of Physical Chemistry A profile →
Electronic structure, magnetic properties, ESR, and optical spectra for 2-iron ferredoxin models by LCAO-X.alpha. valence bond theory

1984 460 citations Evert Jan Baerends et al. profile →
Density functional calculations of nuclear magnetic shieldings using the zeroth-order regular approximation (ZORA) for relativistic effects: ZORA nuclear magnetic resonance

1999 440 citations Erik van Lenthe, Evert Jan Baerends et al. profile →
Self-consistent molecular Hartree—Fock—Slater calculations II. The effect of exchange scaling in some small molecules

1973 369 citations Evert Jan Baerends et al. profile →
The Kohn–Sham gap, the fundamental gap and the optical gap: the physical meaning of occupied and virtual Kohn–Sham orbital energies

2013 353 citations Evert Jan Baerends, O. V. Gritsenko et al. Physical Chemistry Chemical Physics profile →

Peers

Countries citing papers authored by Evert Jan Baerends

Since Specialization

Citations

This map shows the geographic impact of Evert Jan Baerends's research. It shows the number of citations coming from papers published by authors working in each country. You can also color the map by specialization and compare the number of citations received by Evert Jan Baerends with the expected number of citations based on a country's size and research output (numbers larger than one mean the country cites Evert Jan Baerends more than expected).

Fields of papers citing papers by Evert Jan Baerends

Since Specialization

Physical SciencesHealth SciencesLife SciencesSocial Sciences

This network shows the impact of papers produced by Evert Jan Baerends. Nodes represent research fields, and links connect fields that are likely to share authors. Colored nodes show fields that tend to cite the papers produced by Evert Jan Baerends. The network helps show where Evert Jan Baerends may publish in the future.

Co-authorship network of co-authors of Evert Jan Baerends

This figure shows the co-authorship network connecting the top 25 collaborators of Evert Jan Baerends. A scholar is included among the top collaborators of Evert Jan Baerends based on the total number of citations received by their joint publications. Widths of edges represent the number of papers authors have co-authored together. Node borders signify the number of papers an author published with Evert Jan Baerends. Evert Jan Baerends is excluded from the visualization to improve readability, since they are connected to all nodes in the network.

All Works

Sort: Min cites: Since: Top N: Style:

20 of 20 papers shown

#	Work	Indexed citations
1	Dispersion Energies with the i-DMFT Method 2024 ·Journal of Chemical Theory and Computation ·(unknown),Xiaowei Sheng,Jian Wang,Evert Jan Baerends	1
2	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) ·Evert Jan Baerends	15
3	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 ·Mario Amati,Evert Jan Baerends,Giampaolo Ricciardi,Angela Rosa	6
4	Assessment of density functional methods for reaction energetics: Iridium‐catalyzed water oxidation as case study 2012 ·Journal of Computational Chemistry ·Andranik Kazaryan,Evert Jan Baerends	28
5	Counterpoise correction is not useful for short and Van der Waals distances but may be useful at long range 2011 ·Journal of Computational Chemistry ·(unknown),Ł. M. Mentel,O. V. Gritsenko,Evert Jan Baerends	51
6	Signatures of counter-ion association and hydrogen bonding in vibrational circular dichroism spectra 2011 ·Physical Chemistry Chemical Physics ·Valentin Paul Nicu,(unknown),Evert Jan Baerends	24
7	The analog of Koopmans’ theorem for virtual Kohn–Sham orbital energies 2009 ·Canadian Journal of Chemistry ·O. V. Gritsenko,Evert Jan Baerends	29
8	Robust normal modes in vibrational circular dichroism spectra 2009 ·Physical Chemistry Chemical Physics ·Valentin Paul Nicu,Evert Jan Baerends	77
9	Double excitation effect in non-adiabatic time-dependent density functional theory with an analytic construction of the exchange–correlation kernel in the common energy denominator approximation 2009 ·Physical Chemistry Chemical Physics ·O. V. Gritsenko,Evert Jan Baerends	38
10	A VCD robust mode analysis of induced chirality: The case of pulegone in chloroform 2009 ·Chirality ·Valentin Paul Nicu,Elke Debie,Wouter Herrebout,Benjamin van der Veken,Patrick Bultinck,Evert Jan Baerends	61
11	Addition of titanium as a potential catalyst for a high-capacity hydrogen storage medium (abstract only) 2008 ·Journal of Physics Condensed Matter ·(unknown),Evert Jan Baerends	0
12	Combined Theoretical and Experimental Deep-UV Resonance Raman Studies of Substituted Pyrenes 2005 ·The Journal of Physical Chemistry A ·Johannes Neugebauer,Evert Jan Baerends,Evtim V. Efremov,Freek Ariese,C. Gooijer	54
13	Six-dimensional potential energy surface for H₂at Ru(0001) 2005 ·Physical Chemistry Chemical Physics ·Marcello Luppi,R. A. Olsen,Evert Jan Baerends	33
14	Ab initio molecular dynamics simulation of the OH radical in liquid water 2004 ·Chemical Physics Letters ·Peter Vassilev,Manuel J. Louwerse,Evert Jan Baerends	49
15	Even‐tempered slater‐type orbitals revisited: From hydrogen to krypton 2004 ·Journal of Computational Chemistry ·Delano P. Chong,Erik van Lenthe,(unknown),Evert Jan Baerends	208
16	O₂ Evolution in the Fenton Reaction 2003 ·Chemistry - A European Journal ·Francesco Buda,Bernd Ensing,M.C.M. Gribnau,Evert Jan Baerends	77
17	Exact Exchange-Correlation Treatment of DissociatedH2in Density Functional Theory 2001 ·Physical Review Letters ·Evert Jan Baerends	105
18	Chemical Involvement of Solvent Water Molecules in Elementary Steps of the Fenton Oxidation Reaction 2001 ·Angewandte Chemie International Edition ·Bernd Ensing,Francesco Buda,Peter E. Blöchl,Evert Jan Baerends	76
19	A new model for the agonistic binding site on the histamine H2-receptor: The catalytic triad in serine proteases as a model for the binding site of 1994 ·Journal of Molecular Graphics ·(unknown),P. Vernooijs,Gabriëlle M. Donné-Op den Kelder,Evert Jan Baerends,H. Timmerman	12
20	Basis set effects on the electron density and spectroscopic properties of CO 1985 ·Journal of Molecular Structure THEOCHEM ·Evert Jan Baerends,P. Vernooijs,(unknown),P. M. Boerrigter,(unknown),D. Feil,Dage Sundholm	19

About Evert Jan Baerends

Evert Jan Baerends is a scholar working on Physical and Theoretical Chemistry, Atomic and Molecular Physics, and Optics and Inorganic Chemistry, having authored 368 papers that have together received 57.5k indexed citations. Recurring topics across this work include Advanced Chemical Physics Studies (232 papers), Spectroscopy and Quantum Chemical Studies (105 papers) and Photochemistry and Electron Transfer Studies (43 papers). The work is most often cited by research in Inorganic Chemistry (16.2k citations), Physical and Theoretical Chemistry (10.1k citations) and Atomic and Molecular Physics, and Optics (23.0k citations). Evert Jan Baerends has collaborated with scholars based in Netherlands, China and South Korea. Frequent co-authors include J. G. Snijders, Erik van Lenthe, G. te Velde, Célia Fonseca Guerra, O. V. Gritsenko, S. J. A. van Gisbergen, Tom Ziegler, F. Matthias Bickelhaupt, P. Ros and Robert van Leeuwen. Their work appears in journals such as Journal of the American Chemical Society, Physical Review Letters and Angewandte Chemie International Edition.

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