Publications of Taras Petrenko
All genres
Journal Article (8)
2015
Journal Article
113 (13-14), pp. 1961 - 1977 (2015)
Efficient implementation of the analytic second derivatives of Hartree–Fock and hybrid DFT energies: a detailed analysis of different approximations. Molecular Physics
Journal Article
6 (5), pp. 2909 - 2921 (2015)
Magnetic circular dichroism and computational study of mononuclear and dinuclear iron(IV) complexes. Chemical Science 2013
Journal Article
14 (1), pp. 79 - 83 (2013)
Preference towards Five‐Coordination in Ti Silicalite‐1 upon Molecular Adsorption. ChemPhysChem 2012
Journal Article
137 (23), 234107 (2012)
Efficient and automatic calculation of optical band shapes and resonance Raman spectra for larger molecules within the independent mode displaced harmonic oscillator model. The Journal of Chemical Physics
Journal Article
51 (21), pp. 11787 - 11797 (2012)
Key Hydride Vibrational Modes in [NiFe] Hydrogenase Model Compounds Studied by Resonance Raman Spectroscopy and Density Functional Calculations. Inorganic Chemistry 2011
Journal Article
134 (5), 054116 (2011)
Efficient time-dependent density functional theory approximations for hybrid density functionals: Analytical gradients and parallelization. The Journal of Chemical Physics 2007
Journal Article
2007 (16), pp. 1552 - 1566 (2007)
Joint spectroscopic and theoretical investigations of transition metal complexes involving non-innocent ligands. Dalton Transactions 2006
Journal Article
128 (13), pp. 4422 - 4436 (2006)
Vibrational Markers for the Open-Shell Character of Transition Metal Bis-dithiolenes: An Infrared, Resonance Raman, and Quantum Chemical Study. Journal of the American Chemical Society Book Chapter (2)
2012
Book Chapter
Schlögl, R.). Walter De Gruyter, Berlin (2012)
4.5 Challenges in Molecular Energy Research. In: Chemical Energy Storage (Ed. 2011
Book Chapter
Quantum Chemistry and Mössbauer Spectroscopy. In: Mössbauer Spectroscopy and Transition Metal Chemistry, pp. 137 - 199. Springer, Berlin, Heidelberg (2011)