Header

UZH-Logo

Maintenance Infos

Browse by Creators

Navigate back| Up a level
Export as
Number of items: 32.

Song, Fangyuan; Al-Ameed, Karrar; Schilling, Mauro; Fox, Thomas; Luber, Sandra; Patzke, Greta R (2019). Mechanistically Driven Control over Cubane Oxo Cluster Catalysts. Journal of the American Chemical Society, 141(22):8846-8857.

Mattiat, Johann; Luber, Sandra (2018). Efficient calculation of (resonance) Raman spectra and excitation profiles with real-time propagation. Journal of Chemical Physics, 149(17):174108.

Luber, Sandra (2018). Advancing Computational Approaches for Study and Design in Catalysis. CHIMIA International Journal for Chemistry, 72(7):508-513.

Busch, Michael; Fabrizio, Alberto; Luber, Sandra; Hutter, Jürg; Corminboeuf, Clemence (2018). Exploring the Limitation of Molecular Water Oxidation Catalysts. Journal of Physical Chemistry C, 122(23):12404-12412.

Luber, Sandra (2018). Dynamic ab initio Methods for Vibrational Spectroscopy. CHIMIA International Journal for Chemistry, 72(5):328-332.

Schilling, Mauro; Luber, Sandra (2018). Computational Modeling of Cobalt-Based Water Oxidation: Current Status and Future Challenges. Frontiers in Chemistry:6:100.

Luber, Sandra (2018). Localized molecular orbitals for calculation and analysis of vibrational Raman optical activity. Physical Chemistry Chemical Physics (PCCP), 20(45):28751-28758.

Schilling, Mauro; Böhler, Michael; Luber, Sandra (2018). Towards the rational design of the Py5-ligand framework for ruthenium-based water oxidation catalysts. Dalton Transactions, 47(31):10480-10490.

Schilling, Mauro; Hodel, Florian H; Luber, Sandra (2017). Discovery of Open Cubane Core Structures for Biomimetic LnCo3 (OR)4 Water Oxidation Catalysts. ChemSusChem, 10(22):4561-4569.

Gil-Sepulcre, Marcos; Böhler, Michael; Schilling, Mauro; Bozoglian, Fernando; Bachmann, Cyril; Scherrer, Dominik; Fox, Thomas; Spingler, Bernhard; Gimbert-Suriñach, Carolina; Alberto, Roger; Bofill, Roger; Sala, Xavier; Luber, Sandra; Richmond, Craig J; Llobet, Antoni (2017). Ruthenium Water Oxidation Catalysts based on Pentapyridyl Ligands. ChemSusChem, 10(22):4517-4525.

Hodel, Florian H; Deglmann, Peter; Luber, Sandra (2017). Exploring Solvation Effects in Ligand-Exchange Reactions via Static and Dynamic Methods. Journal of Chemical Theory and Computation, 13(7):3348-3358.

Hodel, Florian; Luber, Sandra (2017). Dehydrogenation free energy of Co$^{2+}$(aq) from density functional theory-based molecular dynamics. Journal of Chemical Theory and Computation, 13(3):974-981.

Luber, Sandra (2017). Raman optical activity spectra from density functional perturbation theory and density-functional-theory-based molecular dynamics. Journal of Chemical Theory and Computation, 13(3):1254-1262.

Song, Fangyuan; Moré, René; Schilling, Mauro; Smolentsev, Grigory; Azzaroli, Nicolo; Fox, Thomas; Luber, Sandra; Patzke, Greta R (2017). {Co4O4} and {CoxNi4–xO4} Cubane Water Oxidation Catalysts as Surface Cut-Outs of Cobalt Oxides. Journal of the American Chemical Society, 139(40):14198-14208.

Scherrer, Dominik; Schilling, Mauro; Luber, Sandra; Fox, Thomas; Spingler, Bernhard; Alberto, Roger; Richmond, Craig J (2016). Ruthenium water oxidation catalysts containing the non-planar tetradentate ligand, biisoquinoline dicarboxylic acid (biqaH$_2$). Dalton Transactions, 45(48):19361-19367.

Schilling, Mauro; Patzke, Greta R; Hutter, Jürg; Luber, Sandra (2016). Computational investigation and design of cobalt aqua complexes for homogeneous water oxidation. Journal of Physical Chemistry C, 120(15):7966-7975.

Li, Yan; Blacque, Olivier; Fox, Thomas; Luber, Sandra; Polit, Walther; Winter, Rainer F; Venkatesan, Koushik; Berke, Heinz (2016). Electronic communication in phosphine substituted bridged dirhenium complexes – clarifying ambiguities raised by the redox non-innocence of the C4H2- and C4-bridges. Dalton Transactions, 45(13):5783-5799.

Li, Yan; Blacque, Olivier; Fox, Thomas; Luber, Sandra; Polit, Walther; Winter, Rainer F; Venkatesan, Koushik; Berke, Heinz (2016). Electronic communication in phosphine substituted bridged dirhenium complexes – clarifying ambiguities raised by the redox non-innocence of the C4H2- and C4-bridges. Dalton Transactions, 45(13):5783-5799.

Hodel, Florian H; Luber, Sandra (2016). Redox-inert cations enhancing water oxidation activity: the crucial role of flexibility. ACS Catalysis, 6(10):6750-6761.

Luber, Sandra (2016). Sum frequency generation of acetonitrile on a rutile (110) surface from density functional theory-based molecular dynamics. Journal of Physical Chemistry Letters, 7(24):5183-5187.

Oulevey, Patric; Luber, Sandra; Varnholt, Birte; Bürgi, Thomas (2016). Symmetry breaking in chiral ionic liquids evidenced by vibrational optical activity. Angewandte Chemie Internationale Edition, 55(39):11787-11790.

Hodel, Florian H; Luber, Sandra (2016). What influences the water oxidation activity of a bioinspired molecular CoII4O4Cubane? An in-depth exploration of catalytic pathways. ACS Catalysis, 6(3):1505-1517.

Liu, Hongfei; Schilling, Mauro; Yulikov, Maxim; Luber, Sandra; Patzke, Greta R (2015). Homogeneous Photochemical Water Oxidation with Cobalt Chloride in Acidic Media. ACS Catalysis, 5(9):4994-4999.

Evangelisti, Fabio; Moré, René; Hodel, Florian; Luber, Sandra; Patzke, Greta R (2015). 3d–4f {CoII3Ln(OR)4} Cubanes as Bio-Inspired Water Oxidation Catalysts. Journal of the American Chemical Society, 137(34):11076-11084.

Luber, Sandra (2015). Exploring Raman optical activity for transition metals: From coordination compounds to solids. Biomedical Spectroscopy and Imaging, 4(3):255-268.

Gurdal, Yeliz; Luber, Sandra; Hutter, Jürg; Iannuzzi, Marcella (2015). Non-innocent adsorption of Co-pyrphyrin on rutile(110). Physical Chemistry Chemical Physics (PCCP), 17(35):22846-22854.

Luber, Sandra (2014). Local electric dipole moments for periodic systems via density functional theory embedding. Journal of Chemical Physics, 141(23):234110.

Luber, Sandra; Iannuzzi, Marcella; Hutter, Jürg (2014). Raman spectra from ab initio molecular dynamics and its application to liquid S-methyloxirane. Journal of Chemical Physics, 141(9):094503.

Varnholt, Birte; Oulevey, Patric; Luber, Sandra; Kumara, Chanaka; Dass, Amala; Buergi, Thomas (2014). Structural information on the Au-S Interface of thiolate-protected gold clusters: A raman spectroscopy study. Journal of Physical Chemistry C, 118(18):9604-9611.

Humbert-Droz, Marie; Oulevey, Patric; Lawson Daku, Latévi Max; Luber, Sandra; Hagemann, Hans; Bürgi, Thomas (2014). Where does the Raman optical activity of [Rh(en)3]3+come from? Insight from a combined experimental and theoretical approach. Physical Chemistry Chemical Physics (PCCP), 16(42):23260-23273.

Evangelisti, Fabio; Güttinger, Robin; Moré, René; Luber, Sandra; Patzke, Greta R (2013). Closer to Photosystem II: A Co4O4 Cubane Catalyst with Flexible Ligand Architecture. Journal of the American Chemical Society, 135(50):18734-18737.

Luber, Sandra (2013). Solvent effects in calculated vibrational raman optical activity spectra of alpha-Helices. Journal of Physical Chemistry. A, 117(13):2760-2770.

This list was generated on Fri Jul 19 22:55:46 2019 CEST.