Publication List

Peer Reviewed Articles | Patents


  1. M. Gil-Sepulcre, M. Böhler, M. Schilling, F. Bozoglian, C. Bachmann, D. Scherrer, T. Fox, B. Spingler, C. Gimbert-Suriñach, R. Alberto, R. Bofill, X. Sala,  S. Luber, C.J. Richmond, A. Llobet
    Ruthenium Water Oxidation Catalysts based on Pentapyridyl Ligands
    ChemSusChem. 2017, 10 (22), 4517-4525
  2. M. Schilling, F. H. Hodel, S. Luber,
    Discovery of open cubane-core Structures for biomimetic {LnCo3(OR)4} Water Oxidation Catalysts
    ChemSusChem. 2017, 10 (22), 4561-4569
  3. F. Song, R. Moré, M. Schilling, G. Smolentsev, N. Azzaroli, T. Fox, S. Luber, G. R. Patzke,
    {Co4O4} and {CoxNi4–xO4} Cubane Water Oxidation Catalysts as Surface Cut-Outs of Cobalt Oxides
    J. Am. Chem. Soc. 2017, 139 (40), 14198–14208
  4. F. H. Hodel, P. Deglmann, S. Luber,
    Exploring Solvation Effects in Ligand-Exchange Reactions via static and dynamic Methods
    J. Chem. Theory Comput. 2017, 13 (7), 3348–3358
  5. S. Luber,
    Raman optical activity spectra from density functional perturbation theory and density functional theory-based molecular dynamics
    J. Chem. Theory Comput. 2017, 13, 1254–1262.
  6. F. H. Hodel, S. Luber,
    Dehydrogenation free energy of Co2+(aq) from density functional theory-based molecular dynamics
    J. Chem. Theory Comput. 2017, 13, 974–981.
  7. D. Scherrer, M. Schilling, S. Luber, T. Fox, R. Alberto, C. J. Richmond,
    A ruthenium water oxidation catalyst containing the non-planar tetradentate ligand, biisoquinoline dicarboxylic acid (biqaH2)
    Dalton Trans. 2016, 45, 19361–19367.
  8. S. Luber,
    Sum frequency generation of acetonitrile on rutile (110) surface from density functional theory-based molecular dynamics
    J. Phys. Chem. Lett. 2016, 7, 5183–5187.
  9. F. H. Hodel, S. Luber,
    Redox-Inert Cations Enhancing Water Oxidation Activity: The Crucial Role of Flexibility
    ACS Catal. 2016, 6, 6750–6761.
  10. Habilitation Thesis: S. Luber,
    Theoretical approaches for spectroscopy and catalysis in the condensed phase
    University of Zurich 2016.
  11. P. Oulevey, S. Luber, B. Varnholt, T. Bürgi,
    Symmetry Breaking in Chiral Ionic Liquids Evidenced by Vibrational Optical Activity
    Angew. Chem. Int. Ed. 2016, 55, 11787–1790.
  12. Y. Li, O. Blacque, T. Fox, S. Luber, W. Polit, R. F. Winter, K. Venkatesan, H. Berke,
    Electronic communication in phosphine substituted bridged dirhenium complexes — clarifying ambiguities raised by the redox non-innocence of the C4H2- and C4-Bridges
    Dalton Trans. 2016, 45, 5783–5799.
  13. M. Schilling, G. R. Patzke, J. Hutter, S. Luber,
    Computational investigation and design of cobalt aqua complexes for homogeneous water oxidation
    J. Phys. Chem. C, 2016, 120, 7966–7975.
  14. F. H. Hodel, S. Luber,
    What influences the water oxidation activity of a bioinspired molecular CoII4O4 cubane? An in-depth exploration of catalytic pathways
    ACS Catal. 2016, 6, 1505–1517.
  15. S. Luber,
    Exploring Raman optical activity for transition metals: From coordination compounds to solids
    Biomed. Spectrosc. Imaging 2015, 4, 255–268 (invited review)
  16. Patent: DE 20 2015 002 006.2 (2015)
  17. Y. Gurdal, S. Luber, J. Hutter, M. Iannuzzi,
    Non-innocent adsorption of co-pyrphyrin on rutile(110)
    Phys. Chem. Chem. Phys. 2015, 17, 22846–22854.
  18. F. Evangelisti, R. Moré, F. Hodel, S. Luber, G. R. Patzke,
    3d-4f {CoII3 Ln(OR)4} cubanes as bio-inspired water oxidation catalysts
    J. Am. Chem. Soc. 2015, 137, 11076–11084 (highlighted in Chimia Issue 11-2015)
  19. H. Liu, M. Schilling, M. Yulikov, S. Luber, G. R. Patzke,
    Homogeneous photochemical water oxidation with cobalt chloride in acidic media
    ACS Catal. 2015, 5, 4994–4999.
  20. S. Luber,
    Local electric dipole moments for periodic systems via density functional theory embedding
    J. Chem. Phys. 2014, 141, 234110.
  21. S. Luber, M. Iannuzzi, J. Hutter,
    Calculation of Raman spectra from ab initio molecular dynamics and its application to liquid S-methyloxirane
    J. Chem. Phys. 2014, 141, 094503.
  22. Patent: DE 20 2014 010 226.0 (2014)
  23. M. Humbert-Droz, P. Oulevey, L. M. Lawson Daku, S. Luber, T. Wesolowski, H. Hagemann, T. Bürgi,
    Where does the Raman optical activity of [Rh(en)3]3+ come from? Insight from a combined experimental and theoretical approach
    Phys. Chem. Chem. Phys. 2014, 16, 23260–23273.
  24. S. Luber, S. Leung, C. Herrmann, W. Han Du, L. Noodleman, V. S. Batista,
    EXAFS simulation refinement based on broken-symmetry DFT geometries for the Mn(IV)- Fe(III) center of class I RNR from chlamydia trachomatis
    Dalton Trans. 2014, 43, 576–583.
  25. B. Varnholt, P. Oulevey, S. Luber, C. Kumara, A. Dass, T. Bürgi,
    Structural Information on the Au–S Interface of Thiolate-Protected Gold Clusters: A Raman Spectroscopy Study
    J. Phys. Chem. C 2014, 118, 9604–9611.
  26. Patent: DE 20 2014 007 659 U1 (2014)
  27. S. Luber,
    Solvent Effects in Calculated Vibrational Raman Optical Activity Spectra of α-Helices
    J. Phys. Chem. A 2013, 117, 2760–2770.
  28. S. Luber, K. Adamczyk, E. T. J. Nibbering, V. S. Batista,
    Photoinduced Proton Coupled Electron Transfer in 2-(2’-Hydroxyphenyl)-Benzothiazole
    J. Phys. Chem. A 2013, 117, 5269–5279.
  29. F. Evangelisti, R. Güttinger, R. Moré, S. Luber, G. R. Patzke,
    Closer to Photosystem II: A Co4O4 Cubane Catalyst with Flexible Ligand Architecture
    J. Am. Chem. Soc. 2013, 135, 18734–18737 (highlighted in Chimia Issue 3-2014).
  30. T. Weymuth, M. P. Haag, K. Kiewisch, S. Luber, S. Schenk, C. R. Jacob, C. Herrmann, J. Neugebauer, M. Reiher,
    MOVIPAC: Vibrational spectroscopy with a robust meta-program for massively parallel standard and inverse calculations
    J. Comput. Chem. 2012, 33, 2186–2198.
  31. S. Luber, I. Rivalta, Y. Umena, K. Kawakami, J.-R. Shen, N. Kamiya, G. W. Brudvig, V. S. Batista,
    S1-State Model of the O2-Evolving Complex of Photosystem II
    Biochemistry 2011, 50, 6308–6311.
  32. Rivalta, M. Amin, S. Luber, S. Vassiliev, R. Pokhrel, Y. Umena, K. Kawakami, J.-R. Shen, N. Kamiya, D. Bruce, G. W. Brudvig, M. R. Gunner, V. S. Batista,
    Structural–Functional Role of Chloride in Photosystem II
    Biochemistry 2011, 50, 6312–6315.
  33. O. Mohammed, S. Luber, V. S. Batista, E. T. J. Nibbering,
    Ultrafast Branching of Reaction Pathways in 2-(2’-Hydroxyphenyl)benzothiazole in Polar Acetonitrile Solution
    J. Phys. Chem. A 2011, 115, 7550–7558.
  34. S. Kishore, S. Luber, M. Zavolan,
    Deciphering the role of RNA-binding proteins in the post-transcriptional control of gene expression
    Brief. Funct. Genomics 2010, 9, 391–404.
  35. S. Luber, M. Reiher,
    Theoretical Raman Optical Activity study of the β domain of rat metallothionein
    J. Phys. Chem. B 2010, 114, 1057–1063.
  36. S. Luber, J. Neugebauer, M. Reiher,
    Enhancement and Deenhancement Effects in Vibrational Resonance Raman Optical Activity
    J. Chem. Phys. 2010, 132, 044113.
  37. S. Luber, M. Reiher,
    Prediction and Interpretation of Raman Optical Activity Spectra of Chiral 3-Acetylcamphorato-Cobalt Complexes
    ChemPhysChem 2010, 11, 1876–1887.
  38. Doctoral Thesis: S. Luber,
    Methodological Advances in Theoretical Spectroscopy for Bio and Inorganic Molecules
    ETH Zurich 2009.
  39. S. Luber, J. Neugebauer,M. Reiher,
    Intensity-Tracking for Theoretical Infrared Spectroscopy of Large Molecules
    J. Chem. Phys. 2009, 130, 064105.
  40. S. Luber, M. Reiher,
    Calculated Raman Optical Activity spectra of 1,6-Anhydro-β-D-glucopyranose
    J. Phys. Chem. A 2009, 113, 8268–8277.
  41. C. R. Jacob, S. Luber, M. Reiher,
    Understanding the signatures of secondary structure elements in proteins via Raman Optical Activity spectroscopy
    Chem.-Eur. J. 2009, 15, 13491–13508.
  42. K. Kiewisch, S. Luber, J. Neugebauer, M. Reiher,
    Intensity Tracking for Vibrational Spectra of Large Molecules
    Chimia 2009, 63, 270–274.
  43. S. Luber, M. Reiher,
    Intensity-carrying modes in Raman and Raman Optical Activity spectroscopy
    ChemPhysChem 2009, 10, 2049–2057.
  44. C. R. Jacob, S. Luber, M. Reiher,
    Analysis of secondary structure effects on the IR and Raman spectra of polypeptides in terms of localized vibrations
    J. Phys. Chem. B 2009, 113, 6558–6573.
  45. S. Luber, I. Malkin Ondík, M. Reiher,
    Electromagnetic fields in relativistic one-particle equations
    Chem. Phys. 2009, 356, 205–218.
  46. D. P. Geerke, S. Luber, K. H. Marti, W. F. van Gunsteren,
    On the Direct Calculation of the Free Energy of Quantization for Molecular Systems in the Condensed Phase
    J. Comput. Chem. 2009, 30, 514–523.
  47. C. R. Jacob, S. Luber, M. Reiher,
    Calculated Raman Optical Activity Signatures of Tryptophan Side Chains
    ChemPhysChem 2008, 9, 2177–2180.
  48. S. Luber, M. Reiher,
    Raman Optical Activity spectra of chiral transition metal complexes
    Chem. Phys. 2008, 346, 212–223.
  49. S. Luber, C. Herrmann, M. Reiher,
    Relevance of the Electric-Dipole–Electric-Quadrupole Contribution to Raman Optical Activity Spectra
    J. Phys. Chem. B 2008, 112, 2218–2232.
  50. Master’s Thesis: S. Luber,
    Towards the calculation of Raman optical activity spectra for large molecules
    ETH Zurich 2007.