Publications of Taras Petrenko

Bykov, D.; Petrenko, T.; Izsák, R.; Kossmann, S.; Becker, U.; Valeev, E.; Neese, F. Efficient Implementation of the Analytic Second Derivatives of Hartree–Fock and Hybrid DFT Energies: a Detailed Analysis of Different Approximations. Molecular Physics 2015, 113, 1961–1977.

Ye, S.; Xue, G.; Krivokapic, I.; Petrenko, T.; Bill, E.; Que, Jr., L.; Neese, F. Magnetic Circular Dichroism and Computational Study of Mononuclear and Dinuclear Iron(IV) Complexes. Chemical Science 2015, 6, 2909–2921.

Gallo, E.; Bonino, F.; Swarbrick, J. C.; Petrenko, T.; Piovano, A.; Bordiga, S.; Gianolio, D.; Groppo, E.; Neese, F.; Lamberti, C.; Glatzel, P. Preference Towards Five‐Coordination in Ti Silicalite‐1 Upon Molecular Adsorption. ChemPhysChem 2013, 14, 79–83.

Petrenko, T.; Neese, F. 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 2012, 137, 234107.

Shafaat, H. S.; Weber, K.; Petrenko, T.; Neese, F.; Lubitz, W. Key Hydride Vibrational Modes in [NiFe] Hydrogenase Model Compounds Studied by Resonance Raman Spectroscopy and Density Functional Calculations. Inorganic Chemistry 2012, 51, 11787–11797.

Petrenko, T.; Kossmann, S.; Neese, F. Efficient Time-Dependent Density Functional Theory Approximations for Hybrid Density Functionals: Analytical Gradients and Parallelization. The Journal of Chemical Physics 2011, 134, 054116.

Ray, K.; Petrenko, T.; Wieghardt, K.; Neese, F. Joint Spectroscopic and Theoretical Investigations of Transition Metal Complexes Involving non-Innocent Ligands. Dalton Transactions 2007, 2007, 1552–1566.

Petrenko, T.; Ray, K.; Wieghardt, K. E.; Neese, F. 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 2006, 128, 4422–4436.

DeBeer, S.; van Gastel, M.; Bill, E.; Ye, S.; Petrenko, T.; Pantazis, D. A.; Neese, F. 4.5 Challenges in Molecular Energy Research. In Chemical Energy Storage; Schlögl, R., Ed.; Schlögl, R., Series ed.; Walter De Gruyter: Berlin, 2012.

Neese, F.; Petrenko, T. Quantum Chemistry and Mössbauer Spectroscopy. In Mössbauer Spectroscopy and Transition Metal Chemistry; Springer: Berlin, Heidelberg, 2011; pp 137–199.