Evert Jan Baerends
Affiliations: | Vrije Universiteit Amsterdam, Amsterdam, Netherlands |
Area:
Theoretical ChemistryWebsite:
http://knaw.nl/nl/leden/leden/6081Google:
"Evert Baerends"Mean distance: 8.87 | S | N | B | C | P |
Cross-listing: MathTree
Parents
Sign in to add mentor| Pieter Ros | grad student | 1975 | VU Amsterdam | |
| (Self-consistent molecular Hartree-Fock-Slater calculations) | ||||
Children
Sign in to add trainee| Marcel A.Th.F. Nooijen | grad student | 1992 | VU Amsterdam |
| F. Matthias Bickelhaupt | grad student | 1993 | Amsterdam |
| Célia Fonseca Guerra | grad student | 1993-2000 | VU Amsterdam |
| Berend Ensing | grad student | 2003 | VU Amsterdam |
| Tom Ziegler | post-doc | VU Amsterdam | |
| Miquel Solà | post-doc | 1994-1995 | VU Amsterdam |
| A.W. Ehlers | post-doc | 1995-1998 | VU Amsterdam |
| Célia Fonseca Guerra | post-doc | 2000-2005 | VU Amsterdam |
| Gopakumar Gopinadhanpillai | post-doc | 2008-2010 | VU Amsterdam |
BETA: Related publications
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Publications
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| Teale AM, Helgaker T, Savin A, et al. (2022) DFT exchange: sharing perspectives on the workhorse of quantum chemistry and materials science. Physical Chemistry Chemical Physics : Pccp |
| Amati M, Baerends EJ, Ricciardi G, et al. (2020) 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. 59: 11528-11541 |
| Amati M, Stoia S, Baerends EJ. (2019) 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. 16: 443-452 |
| Baerends EJ. (2019) On derivatives of the energy with respect to total electron number and orbital occupation numbers. A critique of Janak's theorem Molecular Physics. 118: e1612955 |
| Baerends EJ. (2018) Density functional approximations for orbital energies and total energies of molecules and solids. The Journal of Chemical Physics. 149: 054105 |
| van Meer R, Gritsenko OV, Baerends EJ. (2018) 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. 148: 104102 |
| Gori-Giorgi P, Baerends EJ. (2018) 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. 91 |
| Baerends EJ. (2017) From the Kohn-Sham band gap to the fundamental gap in solids. An integer electron approach. Physical Chemistry Chemical Physics : Pccp |
| van Meer R, Gritsenko OV, Baerends EJ. (2017) Natural excitation orbitals from linear response theories: Time-dependent density functional theory, time-dependent Hartree-Fock, and time-dependent natural orbital functional theory. The Journal of Chemical Physics. 146: 044119 |
| Baerends EJ, Gritsenko O. (2017) Comment on "Kohn-Sham exchange-correlation potentials from second-order reduced density matrices" [J. Chem. Phys. 143, 244116 (2015)]. The Journal of Chemical Physics. 145: 037101 |