computational catalysis; homogeneous catalysis; ab initio molecular dynamics; density functional theory; artificial water oxidation; theoretical spectroscopy; water splitting; catalyst design
Creazzo Fabrizio, Luber Sandra (2021), 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, in
Applied Surface Science, 570, 150993-150993.
Creazzo Fabrizio, Luber Sandra (2021), Water‐Assisted Chemical Route Towards the Oxygen Evolution Reaction at the Hydrated (110) Ruthenium Oxide Surface: heterogeneous catalysis via DFT‐MD & metadynamics simulations, in
Chemistry – A European Journal, chem.20210-chem.20210.
Han R., Luber S. (2021), Fast Estimation of Møller–Plesset Correlation Energies Based on Atomic Contributions, in
The Journal of Physical Chemistry Letters, 12(22), 5324-5331.
Schilling Mauro, Ketkaew Rangsiman, Luber Sandra (2021), How ab initio Molecular Dynamics Can Change the Understanding on Transition Metal Catalysed Water Oxidation, in
CHIMIA International Journal for Chemistry, 75(3), 195-201.
Ditler Edward, Kumar Chandan, Luber Sandra (2021), Analytic calculation and analysis of atomic polar tensors for molecules and materials using the Gaussian and plane waves approach, in
The Journal of Chemical Physics, 154(10), 104121-104121.
Mališ Momir, Luber Sandra (2021), ΔSCF with Subsystem Density Embedding for Efficient Nonadiabatic Molecular Dynamics in Condensed-Phase Systems, in
Journal of Chemical Theory and Computation, 17(3), 1653-1661.
Han Ruocheng, Rodríguez-Mayorga Mauricio, Luber Sandra (2021), A Machine Learning Approach for MP2 Correlation Energies and Its Application to Organic Compounds, in
Journal of Chemical Theory and Computation, 17(2), 777-790.
Mattiat Johann, Luber Sandra (2021), Time Domain Simulation of (Resonance) Raman Spectra of Liquids in the Short Time Approximation, in
Journal of Chemical Theory and Computation, 17(1), 344-356.
Han R., Luber S. (2020), Trajectory-based machine learning method and its application to molecular dynamics, in
Molecular Physics, 118(19-20), e1788189-e1788189.
Schilling Mauro, Cunha Richard A., Luber Sandra (2020), Enhanced Ab Initio Molecular Dynamics Exploration Unveils the Complex Role of Different Intramolecular Bases on the Water Nucleophilic Attack Mechanism, in
ACS Catalysis, 10(14), 7657-7667.
Mališ Momir, Luber Sandra (2020), Trajectory Surface Hopping Nonadiabatic Molecular Dynamics with Kohn–Sham ΔSCF for Condensed-Phase Systems, in
Journal of Chemical Theory and Computation, 16(7), 4071-4086.
Han Ruocheng, Luber Sandra (2020), Complete active space analysis of a reaction pathway: Investigation of the oxygen–oxygen bond formation, in
Journal of Computational Chemistry, 41(17), 1586-1597.
Grau Sergi, Schilling Mauro, Moonshiram Dooshaye, Benet‐Buchholz Jordi, Luber Sandra, Llobet Antoni, Gimbert‐Suriñach Carolina (2020), Electrochemically and Photochemically Induced Hydrogen Evolution Catalysis with Cobalt Tetraazamacrocycles Occurs Through Different Pathways, in
ChemSusChem, 13(10), 2745-2752.
Schilling Mauro, Cunha Richard A., Luber Sandra (2020), Zooming in on the O–O Bond Formation—An Ab Initio Molecular Dynamics Study Applying Enhanced Sampling Techniques, in
Journal of Chemical Theory and Computation, 16(4), 2436-2449.
Mattiat Johann, Luber Sandra (2019), Vibrational (resonance) Raman optical activity with real time time dependent density functional theory, in
The Journal of Chemical Physics, 151(23), 234110-234110.
Mattiat J., Luber S. (2019), Electronic circular dichroism with real time time dependent density functional theory: Propagator formalism and gauge dependence, in
Chemical Physics, 527, 110464-110464.
Luber Sandra (2019), Trendbericht Theoretische Chemie: Schwingungsspektroskopie mit Ab‐initio‐Molekulardynamik, in
Nachrichten aus der Chemie, 67(11), 61-64.
Han Ruocheng, Rempfer Katharina, Zhang Miao, Dobbek Holger, Zouni Athina, Dau Holger, Luber Sandra (2019), Investigating the Structure and Dynamics of Apo‐Photosystem II, in
ChemCatChem, 11(16), 4072-4080.
Schilling Mauro, Luber Sandra (2019), Determination of pKa Values via ab initio Molecular Dynamics and its Application to Transition Metal-Based Water Oxidation Catalysts, in
Inorganics, 7(6), 73-73.
Song Fangyuan, Al-Ameed Karrar, Schilling Mauro, Fox Thomas, Luber Sandra, Patzke Greta R. (2019), Mechanistically Driven Control over Cubane Oxo Cluster Catalysts, in
Journal of the American Chemical Society, 141(22), 8846-8857.
Luber Sandra (2019), Recent progress in computational exploration and design of functional materials, in
Computational Materials Science, 161, 127-134.
Schilling Mauro, Luber Sandra (2019), Insights into artificial water oxidation—A computational perspective, Elsevier, SAN DIEGO, 61-114.
Luber Sandra (2018), Localized molecular orbitals for calculation and analysis of vibrational Raman optical activity, in
Physical Chemistry Chemical Physics, 20(45), 28751-28758.
Mattiat Johann, Luber Sandra (2018), Efficient calculation of (resonance) Raman spectra and excitation profiles with real-time propagation, in
The Journal of Chemical Physics, 149(17), 174108-174108.
Luber Sandra (2018), Advancing Computational Approaches for Study and Design in Catalysis, in
CHIMIA International Journal for Chemistry, 72(7), 508-513.
Luber Sandra (2018), Dynamic ab initio Methods for Vibrational Spectroscopy, in
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, in
Frontiers in Chemistry, 6, 100.
Schilling Mauro, Böhler Michael, Luber Sandra (2018), Towards the rational design of the Py5-ligand framework for ruthenium-based water oxidation catalysts, in
Dalton Transactions, 47(31), 10480-10490.
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, in
Journal of the American Chemical Society, 139(40), 14198-14208.
Schilling Mauro, Hodel Florian, Luber Sandra (2017), Discovery of Open Cubane Core Structures for Biomimetic LnCo3(OR)4 Water Oxidation Catalysts, in
ChemSusChem, 10(22), 4561.
Gil-Sepulcre Macros, Boehler Michael, Schilling Mauro, Bozoglian Fernando, Bachmann Cyril, Scherrer Dominik, Fox Thomas, Spingler Bernhard, Gimbert-Surinach Carolina, Alberto Roger, Bofill Roger, Sala Xavier, Luber Sandra, Richmond Craig J., Llobet Antonio (2017), Ru water oxidation catalysts based on py5 ligands, in
ChemSusChem, 10(22), 4517-4525.
Artificial photocatalytic water splitting is a promising way for sustainable production of molecular hydrogen, which is of great interest for efficient energy storage and conversion. Despite intense research efforts, a high-performance solar-light driven water splitting system is still highly sought for. I propose to develop and apply powerful, smart computational methods for the analysis and design of bio-inspired molecular catalysts for homogeneous photocatalytic water splitting with emphasis on the water oxidation part. In-depth analysis and characterisation of the catalysts will be performed using innovative accurate and dynamic approaches as well as fast tailor-made spectroscopic methods. Moreover, novel efficient water splitting catalysts will be derived in silico based on intelligent design. This comprehensive computational approach will greatly enhance the field of molecular catalysis as well as chemical knowledge and design in general.