Publications of Maurice van Gastel

Kochem, A.; Weyhermüller, T.; Neese, F.; van Gastel, M.: EPR and Quantum Chemical Investigation of a Bioinspired Hydrogenase Model with a Redox-Active Ligand in the First Coordination Sphere. Organometallics 34 (5), pp. 995 - 1000 (2015)

Kochem, A.; Bill, E.; Neese, F.; van Gastel, M.: Mössbauer and computational investigation of a functional [NiFe] hydrogenase model complex. Chemical Communications 51 (11), pp. 2099 - 2102 (2015)

Barilone, J. L.; Neese, F.; van Gastel, M.: Finding the Reactive Electron in Paramagnetic Systems: A Critical Evaluation of Accuracies for EPR Spectroscopy and Density Functional Theory Using 1,3,5-Triphenyl Verdazyl Radical as a Testcase. Applied Magnetic Resonance 46 (2), pp. 117 - 139 (2015)

Kochem, A.; Neese, F.; van Gastel, M.: Spectroscopic and Quantum Chemical Study of the Ni(PPh2NC6H4CH2P(O)(OEt)22)2 Electrocatalyst for Hydrogen Production with Emphasis on the NiI Oxidation State. The Journal of Physical Chemistry C 118 (5), pp. 2350 - 2360 (2014)

Kochem, A.; Thomas, F.; Jarjayes, O.; Gellon, G.; Philouze, C.; Weyhermüller, T.; Neese, F.; van Gastel, M.: Structural and Spectroscopic Investigation of an Anilinosalen Cobalt Complex with Relevance to Hydrogen Production. Inorganic Chemistry 52 (24), pp. 14428 - 14438 (2013)

Krämer, T.; Kampa, M.; Lubitz, W.; van Gastel, M.; Neese, F.: Theoretical Spectroscopy of the Ni^II Intermediate States in the Catalytic Cycle and the Activation of [NiFe] Hydrogenases. ChemBioChem: A European Journal of Chemical Biology 14 (14), pp. 1898 - 1905 (2013)

Kampa, M.; Pandelia, M.-E.; Lubitz, W.; van Gastel, M.; Neese, F.: A Metal–Metal Bond in the Light-Induced State of [NiFe] Hydrogenases with Relevance to Hydrogen Evolution. Journal of the American Chemical Society 135 (10), pp. 3915 - 3925 (2013)

Weber, K.; Krämer, T.; Shafaat, H. S.; Weyhermüller, T.; Bill, E.; van Gastel, M.; Neese, F.; Lubitz, W.: A Functional [NiFe]-Hydrogenase Model Compound That Undergoes Biologically Relevant Reversible Thiolate Protonation. Journal of the American Chemical Society 134 (51), pp. 20745 - 20755 (2012)

Kampa, M.; Lubitz, W.; van Gastel, M.; Neese, F.: Computational study of the electronic structure and magnetic properties of the Ni–C state in [NiFe] hydrogenases including the second coordination sphere. Journal of Biological Inorganic Chemistry 17 (12), pp. 1269 - 1281 (2012)

Albrecht, C.; Shi, L.; Marinas Pérez, J.; van Gastel, M.; Schwieger, S.; Neese, F.; Streubel, R.: Deoxygenation of Coordinated Oxaphosphiranes: A New Route to P=C Double‐Bond Systems. Chemistry – A European Journal 18 (32), pp. 9780 - 9783 (2012)

Nesterov, V.; Özbolat-Schön, A.; Schnakenburg, G.; Shi, L.; Cangönül, A.; van Gastel, M.; Neese, F.; Streubel, R.: An Unusal Case of Facile Non‐Degenerate P-C Bond Making and Breaking. Chemistry – An Asian Journal 7 (7), pp. 1708 - 1712 (2012)

Özbolat‐Schön, A.; Bode, M.; Schnakenburg, G.; Anoop, A.; van Gastel, M.; Neese, F.; Streubel, R.: Insights into the Chemistry of Transient P‐Chlorophosphanyl Complexes. Angewandte Chemie International Edition 49 (38), pp. 6894 - 6898 (2010)

van Gastel, M.; Fichtner, C.; Neese, F.; Lubitz, W.: EPR experiments to elucidate the structure of the ready and unready states of the [NiFe] hydrogenase of Desulfovibrio vulgaris Miyazaki F. Biochemical Society Transactions 33 (1), pp. 7 - 11 (2005)

van Gastel, M.; Lubitz, W.; Lassmann, G.; Neese, F.: Electronic Structure of the Cysteine Thiyl Radical:  A DFT and Correlated ab Initio Study. Journal of the American Chemical Society 126 (7), pp. 2237 - 2246 (2004)

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 (Ed. Schlögl, R.). Walter De Gruyter, Berlin (2012)