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The Journal of Chemical Physics|June 21, 2013
Interpolation of multi-sheeted multi-dimensional potential-energy surfaces via a linear optimization procedureDaniel Opalka, Wolfgang Domcke
The Journal of Chemical Physics|April 29, 2010
High-order expansion of T(2)xt(2) Jahn-Teller potential-energy surfaces in tetrahedral moleculesDaniel Opalka, Wolfgang Domcke
Journal of Chemical Theory and Computation|November 19, 2015
Solute-Solvent Charge-Transfer Excitations and Optical Absorption of Hydrated Hydroxide from Time-Dependent Density-Functional TheoryDaniel Opalka, Michiel Sprik
Physical Chemistry Chemical Physics : PCCP|June 18, 2010
Photodetachment-photoelectron spectroscopy of HS- x H2S and DS- x D2S: the transition states of the SH + H2S and SD + D2S reactionsMichaela Entfellner, Daniel Opalka, Ulrich Boesl
The Journal of Physical Chemistry Letters|August 2, 2018
Mechanism of Photocatalytic Water Oxidation by Graphitic Carbon NitrideJohannes Ehrmaier, Wolfgang Domcke, Daniel Opalka
The Journal of Chemical Physics|April 3, 2016
Relativistic theory of the Jahn-Teller effect: p-orbitals in tetrahedral and trigonal systemsWolfgang Domcke, Daniel Opalka, Leonid V Poluyanov
The Journal of Chemical Physics|September 22, 2011
Relativistic Jahn-Teller effects in the photoelectron spectra of tetrahedral P4, As4, Sb4, and Bi4Daniel Opalka, Leonid V Poluyanov, Wolfgang Domcke
The Journal of Chemical Physics|March 3, 2012
Ab initio study of dynamical E × e Jahn-Teller and spin-orbit coupling effects in the transition-metal trifluorides TiF3, CrF3, and NiF3Padmabati Mondal, Daniel Opalka, Leonid V Poluyanov, et al.
The Journal of Physical Chemistry. B|July 2, 2015
Electronic Energy Levels and Band Alignment for Aqueous Phenol and Phenolate from First PrinciplesDaniel Opalka, Tuan Anh Pham, Michiel Sprik, et al.
The Journal of Chemical Physics|July 24, 2014
The ionization potential of aqueous hydroxide computed using many-body perturbation theoryDaniel Opalka, Tuan Anh Pham, Michiel Sprik, et al.
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