Optimized Slater-type basis sets for the elements 1-118 von Van Lenthe, E., Baerends, E. J.

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Asymptotic correction of the exchange-correlation kernel of time-dependent density functional theory for long-range charge-transfer excitations von Gritsenko, Oleg, Baerends, Evert Jan

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An improved density matrix functional by physically motivated repulsive corrections von Gritsenko, Oleg, Pernal, Katarzyna, Baerends, Evert Jan

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Voronoi deformation density (VDD) charges: Assessment of the Mulliken, Bader, Hirshfeld, Weinhold, and VDD methods for charge analysis von Fonseca Guerra, Célia, Handgraaf, Jan-Willem, Baerends, Evert Jan, Bickelhaupt, F. Matthias

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Geometry optimizations in the zero order regular approximation for relativistic effects von van Lenthe, Erik, Ehlers, Andreas, Baerends, Evert-Jan

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Assessment of a simple correction for the long-range charge-transfer problem in time-dependent density-functional theory von Neugebauer, Johannes, Gritsenko, Oleg, Baerends, Evert Jan

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The calculation of excitation energies based on the relativistic two-component zeroth-order regular approximation and time-dependent density-functional with full use of symmetry von Wang, Fan, Ziegler, Tom, van Lenthe, Erik, van Gisbergen, Stan, Baerends, Evert Jan

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The Case for Steric Repulsion Causing the Staggered Conformation of Ethane von Bickelhaupt, F. Matthias, Baerends, Evert Jan

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Exact Exchange-Correlation Treatment of Dissociated H 2 in Density Functional Theory von Baerends, E. J.

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Interpretation of the Kohn–Sham orbital energies as approximate vertical ionization potentials von Chong, D. P., Gritsenko, O. V., Baerends, E. J.

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Fenton-like Chemistry in Water:  Oxidation Catalysis by Fe(III) and H2O2 von Ensing, Bernd, Buda, Francesco, Baerends, Evert Jan

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A DFT/TDDFT interpretation of the ground and excited states of porphyrin and porphyrazine complexes von Baerends, E.J, Ricciardi, G, Rosa, A, van Gisbergen, S.J.A

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Chiroptical properties from time-dependent density functional theory. I. Circular dichroism spectra of organic molecules von Autschbach, Jochen, Ziegler, Tom, van Gisbergen, Stan J. A., Baerends, Evert Jan

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Chemistry with ADF von te Velde, G., Bickelhaupt, F. M., Baerends, E. J., Fonseca Guerra, C., van Gisbergen, S. J. A., Snijders, J. G., Ziegler, T.

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The merits of the frozen-density embedding scheme to model solvatochromic shifts von Neugebauer, Johannes, Louwerse, Manuel J, Baerends, Evert Jan, Wesolowski, Tomasz A

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Reactive and Nonreactive Scattering of H 2 from a Metal Surface Is Electronically Adiabatic von Nieto, Pablo, Pijper, Ernst, Barredo, Daniel, Laurent, Guillaume, Olsen, Roar A., Baerends, Evert-Jan, Kroes, Geert-Jan, Farías, Daniel

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Synergism of Porphyrin-Core Saddling and Twisting of meso-Aryl Substituents von Rosa, Angela, Ricciardi, Giampaolo, Baerends, Evert Jan

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The zero-order regular approximation for relativistic effects: The effect of spin–orbit coupling in closed shell molecules von van Lenthe, E., Snijders, J. G., Baerends, E. J.

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Molecular calculations of excitation energies and (hyper)polarizabilities with a statistical average of orbital model exchange-correlation potentials von Schipper, P. R. T., Gritsenko, O. V., van Gisbergen, S. J. A., Baerends, E. J.

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Implementation of time-dependent density functional response equations von van Gisbergen, S.J.A., Snijders, J.G., Baerends, E.J.

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