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Graduate School of Chemical and Molecular Sciences Zurich

Publication List

Peer Reviewed Articles | Patents


  1. N. Plainpan, R. Ketkaew, S. Luber, K. Sivula

    Enabling Direct Photoelectrochemical H₂ Production using Alternative Oxidation Reactions on WO₃
    Chimia 2023, 77, 110

  2. P. Adams, F. Creazzo, T. Moehl, R. Crockett, P. Zeng, Z. Novotny, S. Luber, W. Yang, S. D. Tilley

    Solution phase treatments of Sb2Se3 heterojunction photocathodes for improved water splitting performance
    J. Mater. Chem. A, 2023, Advanced Article

  3. L. Schneider, M. Kalt, S. Koch, S. Sithamparanathan, V. Villiger, J. Mattiat, F. Kradolfer, E. Slyshkina, S. Luber, M. Bonmarin, C. Maake, B. Spingler

    BODIPY-Based Photothermal Agents with Excellent Phototoxic Indices for Cancer Treatment
    J. Am. Chem. Soc. 2023, XXX, XXX-XXX

  4. R. Han, J. Mattiat, S. Luber

    Automatic purpose-driven basis set truncation for time-dependent Hartree–Fock and density-functional theory
    Nat. Commun. 2023, 14, 106

  5. F. Reissig, D. Bauer, K. Al-Ameed, S. Luber, M. Köckerling, J. Steinbach, H.-J. Pietzsch, C. Mamat

    Calix[4]crowns with perfluoroalkylsulfonylcarboxamide functions: a complexation approach for heavy group 2 metal ions
    Inorg. Chem. Front. 2023, Advanced Article

  6. R. Ketkaew, S. Luber

    DeepCV: A Deep Learning Framework for Blind Search of Collective Variables in Expanded Configurational Space
    J. Chem. Inf. Model. 2022, 62, 24, 6352-6364

  7. A. Kelemen, S.Luber

    On the vibrations of formic acid predicted from first principles
    Phys. Chem. Chem. Phys., 2022, 24, 28109-28120

  8. R. Ketkaew, F. Creazzo, S. Luber

    Closer Look at Inverse Electron Demand Diels–Alder and Nucleophilic Addition Reactions on s-Tetrazines Using Enhanced Sampling Methods
    Top Catal, 2022, 65, 366–382

  9. J. Mattiat and S. Luber

    Comparison of Length, Velocity, and Symmetric Gauges for the Calculation of Absorption and Electric Circular Dichroism Spectra with Real-Time Time-Dependent Density Functional Theory
    J. Chem. Theory Comput. 2022 , 18, 9, 5513-5526

  10. M. Mališ, E. Vandaele and S. Luber

    Spin-Orbit Couplings for Nonadiabatic Molecular Dynamics at the ΔSCF Level
    J. Chem. Theory Comput. 2022, 18, 7, 4082-4094

  11. N. Weder, N. S. Grundmann, B. Probst, O. Blacque, R. Ketkaew, F. Creazzo, S. Luber and R. Alberto

    Two Novel Dinuclear Cobalt Polypyridyl Complexes in Electro- and Photocatalysis for Hydrogen Production: Cooperativity increases Performance
    ChemSusChem 2022, e202201049

  12. S. Feng, F. Schumer, E. Vandaele, G. Meola, F. Kradolfer, S. Luber and B. Spingler

    Synthesis of Mesodiphenylhelianthrene from 1-Aminoanthraquinone and the Structural Elucidation of Its Endoperoxide Species after Irradiation
    Org. Lett. 2022 , 24, 29, 5266-5270

  13. F. Creazzo, R. Ketkaew and S. Luber

    Effects of surface wettability on (001)-WO and (100)-WSe: A spin-polarized DFT-MD study
    Appl. Surf. Sci. 2022 , 601, 154203

  14. C. Kumar and S. Luber

    Robust ΔSCF calculations with direct energy functional minimization methods and STEP for molecules and materials
    J. Chem. Phys. 2022 , 156, 154104

  15. E. Vandaele, M.Mališ and S. Luber

    The ΔSCF method for non-adiabatic dynamics of systems in the liquid phase
    J. Chem. Phys. 2022 , 156, 130901

  16. E. Ditler, T. Zimmermann, C. Kumar, and S. Luber

    Implementation of Nuclear Velocity Perturbation and Magnetic Field Perturbation Theory in CP2K and Their Application to Vibrational Circular Dichroism
    J. Chem. Theory Comput.  2022,

  17. E. Ditler, and S. Luber

    Vibrational spectroscopy by means of first-principles molecular dynamics simulations
    WIREs Comput Mol Sci.  2022,

  18. R. Han, R. Ketkaew and S. Luber

    A Concise Review on Recent Developments of Machine Learning for the Prediction of Vibrational Spectra
    J. Phys. Chem. A  2022, 126(8), 801-812

  19. R. Ketkaew, F. Creazzo and S. Luber

    Machine Learning-Assisted Discovery of Hidden States in Expanded Free Energy Space
    J. Phys. Chem. Lett. 2022, 24(7), 1797-1805

  20. E. Vandaele, M. Mališ and S. Luber

    The photodissociation of solvated cyclopropanone and its hydrate explored via non-adiabatic molecular dynamics using ΔSCF
    Phys. Chem. Chem. Phys. 2022, 24(8)

  21. M. Blumberg, K. Al-Ameed, E. Eiselt, S. Luber and C. Mamat

    Synthesis of Ionizable Calix[4]arenes for Chelation of Selected Divalent Cations
    Molecules 2022, 27(5), 1478

  22. J. Mattiat and S. Luber

    Recent Progress in the Simulation of Chiral Systems with Real Time Propagation Methods
    Helv. Chim. Acta 2021, 104, e2100154

  23. L. Schreder and S. Luber

    Local approaches for electric dipole moments in periodic systems and their application to real-time time-dependent density functional theory
    J. Chem. Phys. 2021, 155, 134116

  24. R. Ketkaew, F. Creazzo and S. Luber

    Closer Look at Inverse Electron Demand Diels–Alder and Nucleophilic Addition Reactions on s-Tetrazines Using Enhanced Sampling Methods
    Top Catal. 2021,

  25. F. Creazzo and S. Luber

    Water-Assisted Chemical Route Towards the Oxygen Evolution Reaction at the Hydrated (110) Ruthenium Oxide Surface: heterogeneous catalysis via DFT-MD & metadynamics simulations
    Chem. Eur. J., 2021, 27,17024-17037

  26. F. Creazzo and S. Luber

    Explicit solvent effects on (1 1 0) ruthenium oxide surface wettability: Structural, electronic and mechanical properties of rutile RuO2 by means of spin-polarized DFT-MD
    Applied Surface Science. 2021, 570, Article 150993

  27. R. Han and S. Luber

    Fast Estimation of Møller–Plesset Correlation Energies Based on Atomic Contributions
    J. Phys. Chem. Lett. 2021, 12, 22, 5324–5331

  28. M. Schilling, R. Ketkaew and S. Luber

    How ab initio Molecular Dynamics Can Change the Understanding on Transition Metal Catalysed Water Oxidation
    Chimia, 2021, 75, 03, 195-201

  29. E. Ditler, C. Kumar, and S.Luber

    Analytic calculation and analysis of atomic polar tensors for molecules and materials using the Gaussian and plane waves approach
    J. Chem. Phys., 2021, 154, 104121

  30. S. D. Schnell, M. Schilling, J. Sklyaruk, A. Linden, S. Luber, and K. Gademann

    Nucleophilic Attack on Nitrogen in Tetrazines by Silyl-Enol Ethers
    Org.Lett., 2021,

  31. M.Mališ, S. Luber

    ΔSCF with Subsystem Density Embedding for Efficient Nonadiabatic Molecular Dynamics in Condensed-Phase Systems
    J. Chem. Theory Comput., 2021, 17, 3, 1653-1661

  32. J. Mattiat, S. Luber

    Time Domain Simulation of (Resonance) Raman Spectra of Liquids in the Short Time Approximation
    J. Chem. Theory Comput., 2021, 17, 1, 344-356

  33. R. Han, M.Rodríguez-Mayorga, S. Luber

    A Machine Learning Approach for MP2 Correlation Energies and Its Application to Organic Compounds
    J. Chem. Theory Comput., 2021,  17, 2, 777-790

  34. R. Han, S. Luber

    Trajectory-based machine learning method and its application to molecular dynamics
    Molecular Physics., 2020, 118:19-20

  35. M. Mališ, S. Luber

    Trajectory Surface Hopping Nonadiabatic Molecular Dynamics with Kohn–Sham ΔSCF for Condensed-Phase Systems
    J. Chem. Theory Comput., 2020, 16, 7, 4071-4086

  36. M. Schilling, R.A. Cunha, S. Luber

    Enhanced Ab Initio Molecular Dynamics Exploration Unveils the Complex Role of Different Intramolecular Bases on the Water Nucleophilic Attack Mechanism
    ACS Catal., 2020, 10, 14, 7657-7667

  37. R. Han, S. Luber

    Complete active space analysis of a reaction pathway: Investigation of the oxygen–oxygen bond formation
    J. Comput. Chem., 2020, 41, 1586-1597

  38. M. Schilling, R.A. Cunha, S. Luber

    Zooming in on the O–O Bond Formation—An Ab Initio Molecular Dynamics Study Applying Enhanced Sampling Techniques
    J. Chem. Theory Comput., 2020, 16, 4

  39. S. Grau, M. Schilling, D. Moonshiram, J. Benet-Buchholz, S. Luber, A. Llobet, C. Gimbert-Suriñach

    Electrochemically and Photochemically Induced Hydrogen Evolution Catalysis with Cobalt Tetraazamacrocycles Occurs Through Different Pathways
    ChemSusChem., 2020, 13, 1-9

  40. J. Mattiat, S. Luber

    Vibrational (resonance) Raman optical activity with real time time dependent density functional theory
    J. Chem. Phys., 2019, 151, 234110,
    (This paper is part of the JCP Emerging Investigators Special Collection.)

  41. S. Luber

    Trendbericht Theoretische Chemie: Schwingungsspektroskopie mit Ab‐initio‐Molekulardynamik
    Nachrichten aus der Chemie , 2019, 67 (11), 61-64,  (invited, non-referred report)

  1.   J. Mattiat, S. Luber

    Electronic circular dichroism with real time time dependent density functional theory: Propagator formalism and gauge dependence
    Chemical Physics, 2019, 527 (1 November 2019), 110464

Cover designed by Johann Mattiat


  1. R. Han, K. Rempfer, M. Zhang, H. Dobbek, A. Zouni, H. Dau, S. Luber
    Investigating the Structure and Dynamics of Apo‐Photosystem II
    CHEMCATCHEM, 2019, 11, 4072-4080
    Sandra Luber was interviewed in celebration of her Carl Duisberg Memorial Prize and the Jochen Block Prize 2019 by CHEMCATCHEM. Find out more about her in this interview.
    News item of UniSysCat about the Paper
  2. M. Schilling, S. Luber
    Determination of pKa Values via ab initio Molecular Dynamics and its Application to Transition Metal-Based Water Oxidation Catalysts
    Inorganics, 2019, 7 (6), 73
    published in a special issue "Recent advances in water oxidation catalysis" edited by Sandra Luber
  3. M. Schilling, S. Luber
    Chapter Two - Insights into artificial water oxidation—A computational perspective
    Advances in Inorganic Chemistry, 2019, 74, 61-114
  4. F. Song, K. Al-Ameed, M. Schilling, T. Fox, S. Luber, G. R. Patzke
    Mechanistically Driven Control over Cubane Oxo Cluster Catalysts
    J. Am. Chem. Soc, 2019, 141, 8846-8857
  5. S. Luber
    Recent progress in computational exploration and design of functional materials
    Computational Materials Science, 2019, 161, 127-134
  6. S. Luber
    Localized molecular orbitals for calculation and analysis of vibrational Raman optical activity
    Phys. Chem. Chem. Phys., 2018, 20, 28751-28758
  7. J. Mattiat and S. Luber
    Efficient calculation of (resonance) Raman spectra and excitation profiles with real-time propagation
     J. Chem. Phys., 2018, 194, 174108
  8. S. Luber
    Advancing Computational Approaches for Study and Design in Catalysis
    Chimia, 2018, 72 (7-8), 508-513
  9. S. Luber
    Dynamic ab initio Methods for Vibrational Spectroscopy
    Chimia, 2018, 72 (5), 328-332
  10. M. Schilling, M. Böhler, S. Luber
    Towards the rational design of the Py5-ligand framework for ruthenium-based water oxidation catalysts
    Dalton Trans., 2018, 47, 10480-10490
  11. M. Busch, A. Fabrizio, S. Luber, J. Hutter, C. Corminboeuf
    Exploring the Limitation of Molecular Water Oxidation Catalysts
    J. Phys. Chem. C, 2018, 122 (23), 12404–12412
  12. M. Schilling,  S. Luber
    Computational Modeling of Cobalt-based Water Oxidation: Current Status and Future Challenges
    Front.Chem., 2018, 6, Article 100
  13. 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
  14. 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
  15. 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
  16. 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
  17. 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.
  18. 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.
  19. 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.
  20. 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.
  21. F. H. Hodel, S. Luber
    Redox-Inert Cations Enhancing Water Oxidation Activity: The Crucial Role of Flexibility
    ACS Catal., 2016, 6, 6750–6761.
  22. Habilitation Thesis: S. Luber
    Theoretical approaches for spectroscopy and catalysis in the condensed phase
    University of Zurich, 2016.
  23. 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.
  24. 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.
  25. 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.
  26. 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.
  27. S. Luber
    Exploring Raman optical activity for transition metals: From coordination compounds to solids
    Biomed. Spectrosc. Imaging, 2015, 4, 255–268 (invited review)
  28. Patent: DE 20 2015 002 006.2 (2015)
  29. 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.
  30. 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)
  31. 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.
  32. S. Luber
    Local electric dipole moments for periodic systems via density functional theory embedding
    J. Chem. Phys., 2014, 141, 234110.
  33. 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.
  34. Patent: DE 20 2014 010 226.0 (2014)
  35. 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.
  36. 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.
  37. 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.
  38. Patent: DE 20 2014 007 659 U1 (2014)
  39. S. Luber
    Solvent Effects in Calculated Vibrational Raman Optical Activity Spectra of α-Helices
    J. Phys. Chem. A, 2013, 117, 2760–2770.
  40. 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.
  41. 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).
  42. 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.
  43. 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.
  44. 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.
  45. 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.
  46. 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.
  47. S. Luber, M. Reiher
    Theoretical Raman Optical Activity study of the β domain of rat metallothionein
    J. Phys. Chem. B, 2010, 114, 1057–1063.
  48. S. Luber, J. Neugebauer, M. Reiher
    Enhancement and Deenhancement Effects in Vibrational Resonance Raman Optical Activity
    J. Chem. Phys., 2010, 132, 044113.
  49. S. Luber, M. Reiher
    Prediction and Interpretation of Raman Optical Activity Spectra of Chiral 3-Acetylcamphorato-Cobalt Complexes
    ChemPhysChem., 2010, 11, 1876–1887.
  50. Doctoral Thesis: S. Luber
    Methodological Advances in Theoretical Spectroscopy for Bio and Inorganic Molecules
    ETH Zurich, 2009.
  51. S. Luber, J. Neugebauer,M. Reiher
    Intensity-Tracking for Theoretical Infrared Spectroscopy of Large Molecules
    J. Chem. Phys., 2009, 130, 064105.
  52. S. Luber, M. Reiher
    Calculated Raman Optical Activity spectra of 1,6-Anhydro-β-D-glucopyranose
    J. Phys. Chem. A, 2009, 113, 8268–8277.
  53. 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.
  54. K. Kiewisch, S. Luber, J. Neugebauer, M. Reiher
    Intensity Tracking for Vibrational Spectra of Large Molecules
    Chimia, 2009, 63, 270–274.
  55. S. Luber, M. Reiher
    Intensity-carrying modes in Raman and Raman Optical Activity spectroscopy
    ChemPhysChem.,  2009, 10, 2049–2057.
  56. 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.
  57. S. Luber, I. Malkin Ondík, M. Reiher
    Electromagnetic fields in relativistic one-particle equations
    Chem. Phys.,  2009, 356, 205–218.
  58. 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.
  59. C. R. Jacob, S. Luber, M. Reiher
    Calculated Raman Optical Activity Signatures of Tryptophan Side Chains
    ChemPhysChem 2008, 9, 2177–2180.
  60. S. Luber, M. Reiher
    Raman Optical Activity spectra of chiral transition metal complexes
    Chem. Phys.,  2008, 346, 212–223.
  61. 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.
  62. Master’s Thesis: S. Luber
    Towards the calculation of Raman optical activity spectra for large molecules
    ETH Zurich 2007.