Evert Jan Baerends

Vrije Universiteit Amsterdam, Amsterdam, Netherlands 
Theoretical Chemistry
"Evert Baerends"
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Pieter Ros grad student 1975 VU Amsterdam
 (Self-consistent molecular Hartree-Fock-Slater calculations)
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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
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