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Chemphyschem : a European Journal of Chemical Physics and Physical Chemistry|April 28, 2011
The rate-determining step is dead. Long live the rate-determining state!Sebastian Kozuch, Jan M L MartinPhysical Chemistry Chemical Physics : PCCP|October 14, 2011
DSD-PBEP86: in search of the best double-hybrid DFT with spin-component scaled MP2 and dispersion correctionsSebastian Kozuch, Jan M L MartinChemical Communications (Cambridge, England)|March 29, 2011
What makes for a good catalytic cycle? A theoretical study of the SPhos ligand in the Suzuki-Miyaura reactionSebastian Kozuch, Jan M L MartinJournal of Chemical Theory and Computation|November 20, 2015
Halogen Bonds: Benchmarks and Theoretical AnalysisSebastian Kozuch, Jan M L MartinJournal of Computational Chemistry|August 29, 2013
Spin-component-scaled double hybrids: An extensive search for the best fifth-rung functionals blending DFT and perturbation theorySebastian Kozuch, Jan M L MartinThe Journal of Physical Chemistry. A|December 17, 2013
Conformational equilibria in butane-1,4-diol: a benchmark of a prototypical system with strong intramolecular H-bondsSebastian Kozuch, Steven M Bachrach, Jan M L MartinThe Journal of Physical Chemistry. A|February 6, 2013
The melatonin conformer space: benchmark and assessment of wave function and DFT methods for a paradigmatic biological and pharmacological moleculeUma R Fogueri, Sebastian Kozuch, Amir Karton, et al.Physical Chemistry Chemical Physics : PCCP|March 8, 2016
The S66x8 benchmark for noncovalent interactions revisited: explicitly correlated ab initio methods and density functional theoryBrina Brauer, Manoj K Kesharwani, Sebastian Kozuch, et al.Organic Letters|July 25, 2014
A quantum mechanical "jack in the box": rapid rearrangement of a tetrahedryl-tetrahedrane via heavy atom tunnelingSebastian KozuchJournal of Chemical Theory and Computation|November 18, 2015
Cyclopropenyl Anions: Carbon Tunneling or Diradical Formation? A Contest between Jahn-Teller and HundSebastian KozuchPageof 18