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Robert van Meer
Robert van Meer
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Titel
Zitiert von
Zitiert von
Jahr
The Kohn–Sham gap, the fundamental gap and the optical gap: the physical meaning of occupied and virtual Kohn–Sham orbital energies
EJ Baerends, OV Gritsenko, R Van Meer
Physical Chemistry Chemical Physics 15 (39), 16408-16425, 2013
4452013
Physical meaning of virtual Kohn–Sham orbitals and orbital energies: an ideal basis for the description of molecular excitations
R Van Meer, OV Gritsenko, EJ Baerends
Journal of chemical theory and computation 10 (10), 4432-4441, 2014
2512014
Stereodirecting effect of the pyranosyl C-5 substituent in glycosylation reactions
J Dinkelaar, AR de Jong, R van Meer, M Somers, G Lodder, HS Overkleeft, ...
The Journal of Organic Chemistry 74 (14), 4982-4991, 2009
1032009
Mössbauer spectroscopy for heavy elements: a relativistic benchmark study of mercury
S Knecht, S Fux, R van Meer, L Visscher, M Reiher, T Saue
Theoretical Chemistry Accounts 129, 631-650, 2011
772011
The density matrix functional approach to electron correlation: Dynamic and nondynamic correlation along the full dissociation coordinate
ŁM Mentel, R Van Meer, OV Gritsenko, EJ Baerends
The Journal of Chemical Physics 140 (21), 2014
372014
Efficient evaluation of electron correlation along the bond-dissociation coordinate in the ground and excited ionic states with dynamic correlation suppression and enhancement …
OV Gritsenko, R Van Meer, K Pernal
Physical Review A 98 (6), 062510, 2018
222018
A non-JKL density matrix functional for intergeminal correlation between closed-shell geminals from analysis of natural orbital configuration interaction expansions
R Van Meer, OV Gritsenko, EJ Baerends
The Journal of chemical physics 148 (10), 2018
222018
Oscillator strengths of electronic excitations with response theory using phase including natural orbital functionals
R van Meer, OV Gritsenko, KJH Giesbertz, EJ Baerends
The Journal of chemical physics 138 (9), 2013
202013
Excitation energies with linear response density matrix functional theory along the dissociation coordinate of an electron-pair bond in N-electron systems
R Van Meer, OV Gritsenko, EJ Baerends
The Journal of Chemical Physics 140 (2), 2014
182014
The one-electron description of excited states: Natural excitation orbitals of density matrix theory and Kohn–Sham orbitals of density functional theory as ideal orbitals
R Van Meer, OV Gritsenko, EJ Baerends
Chemical Physics Letters 639, 315-319, 2015
122015
Natural excitation orbitals from linear response theories: Time-dependent density functional theory, time-dependent Hartree-Fock, and time-dependent natural orbital functional …
R Van Meer, OV Gritsenko, EJ Baerends
The Journal of Chemical Physics 146 (4), 2017
102017
Reproducing benchmark potential energy curves of molecular bond dissociation with small complete active space aided with density and density-matrix functional corrections
K Pernal, OV Gritsenko, R Van Meer
The Journal of Chemical Physics 151 (16), 2019
82019
Electron correlation energy with a combined complete active space and corrected density-functional approach in a small basis versus the reference complete basis set limit: A …
OV Gritsenko, R van Meer, K Pernal
Chemical Physics Letters 716, 227-230, 2019
72019
Combining density-based dynamical correlation with a reduced-density-matrix strong-correlation description
R Van Meer, O Gritsenko, JD Chai
Physical Review A 102 (3), 032815, 2020
62020
Correlation-coupling entropy as a measure of strong electron correlation and fragment-conditional density spin polarization as a measure of electron entanglement
R Van Meer, OV Gritsenko
Physical Review A 100 (3), 032335, 2019
62019
Approximate density matrix functionals applied to hetero-atomic bond dissociation
R van Meer, JD Chai
The European Physical Journal B 93, 1-12, 2020
32020
Bond-breaking excitations with diverging coupling matrix of response density functional theory from highest-level functionals
R Van Meer, OV Gritsenko
The European Physical Journal B 91, 1-6, 2018
22018
Physical Meaning of Orbitals in Adiabatic Linear Response Time-Dependent Orbital Functional Theories
R van Meer
2015
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