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The last 5 uploaded publications
First principles calculations of the structure and V L-edge X-ray absorption spectra of V2O5 using local pair natural orbital coupled cluster theory and spin–orbit coupled configuration interaction approaches
Dimitrios Maganas, Michael Roemelt, Michael Hävecker, Annette Trunschke, Axel Knop‐Gericke, Robert Schlögl, Frank Neese (2013). First principles calculations of the structure and V L-edge X-ray absorption spectra of V2O5 using local pair natural orbital coupled cluster theory and spin–orbit coupled configuration interaction approaches. Physical Chemistry Chemical Physics, 15(19), pp. 7260-7260, DOI: 10.1039/c3cp50709b.
Article273 days agoA unified view on heterogeneous and homogeneous catalysts through a combination of spectroscopy and quantum chemistry
Dimitrios Maganas, Annette Trunschke, Robert Schlögl, Frank Neese (2016). A unified view on heterogeneous and homogeneous catalysts through a combination of spectroscopy and quantum chemistry. Faraday Discussions, 188, pp. 181-197, DOI: 10.1039/c5fd00193e.
Article273 days agoA combined experimental and theoretical spectroscopic protocol for determination of the structure of heterogeneous catalysts: developing the information content of the resonance Raman spectra of M1 MoVO<sub>x</sub>
Adam Kubas, Johannes Noak, Annette Trunschke, Robert Schlögl, Frank Neese, Dimitrios Maganas (2017). A combined experimental and theoretical spectroscopic protocol for determination of the structure of heterogeneous catalysts: developing the information content of the resonance Raman spectra of M1 MoVO<sub>x</sub>. Chemical Science, 8(9), pp. 6338-6353, DOI: 10.1039/c7sc01771e.
Article273 days agoDesigning new catalysts: synthesis of new active structures: general discussion
Parasuraman Selvam, Joachim Sauer, Bruce C. Garrett, Charles Campbell, Rutger A. van Santen, Philip R. Davies, Amy L. Miller, Michael Bowker, Graham J. Hutchings, Daniel Wotton, Hans‐Joachim Freund, Mark J. Howard, Mark R. Feaviour, R. Burch, Anna Maria Raspolli Galletti, Elad Gross, Francisco Ivars‐Barceló, Andrzej Kotarba, Simon A. Kondrat, Bert M. Weckhuysen, Biju Majumdar, Albert Bruix, Nico Fischer, Bruce C. Gates, Jacob A. Moulijn, Alberto Roldán, Nataša Novak Tušar, Tomasz Jakubek, David J. Willock, Michael Craven, S. Kalidhasan, C. Richard A. Catlow, R. J. Madix, Haresh Manyar, C. M. Friend, Avelino Avelino, Peter P. Wells, Wataru Ueda, Annette Trunschke, Richard E. Palmer (2016). Designing new catalysts: synthesis of new active structures: general discussion. Faraday Discussions, 188, pp. 131-159, DOI: 10.1039/c6fd90015a.
Article249 days agoCatalyst design from theory to practice: general discussion
Charles Campbell, Rutger A. van Santen, Michail Stamatakis, Nicola Collis, Hans‐Joachim Freund, Craig Plaisance, Joachim Sauer, Bruce C. Garrett, Elad Gross, Andrzej Kotarba, Bert M. Weckhuysen, Wataru Ueda, C. Reece, C. Richard A. Catlow, Annette Trunschke, Ludovic Briquet, Viet Thang Ho, Itai Panas, David J. Willock, C. M. Friend, Michael Bowker, Neil Robinson, Albert Bruix, Shelaka Gupta, Bruce C. Gates, Avelino Avelino, R. J. Madix, Dimitrios Manganas, Alberto Roldán, Alexander J. O’Malley, Jakub Staszak-Jirkovský (2016). Catalyst design from theory to practice: general discussion. Faraday Discussions, 188, pp. 279-307, DOI: 10.1039/c6fd90016j.
Article249 days ago