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Publishing our research in journals and books is a vital aspect of our work, enabling us to share our findings and contribute to the broader scientific community.

Reproduced from “A Concise Review on Recent Developments of Machine Learning for the Prediction of Vibrational Spectra” by R. Han, R. Ketkaew, S. Luber, 2022, J. Chem. Phys. A., 126(6), p. 801, with the permission of ACS Publications.
Reproduced from “The ΔSCF method for non-adiabatic dynamics of systems in the liquid phase.” by E. Vandaele, M. Mališ, S. Luber, 2022, J. Chem. Phys., 156(13), p. 130901, with the permission of AIP Publishing.

For a full list see below or go to Google Scholar.


L. Schreder, S. Luber
Chiral Spectroscopy of Bulk Systems with Propagated Localized Orbitals
J. Chem. Theory Comput. 2024, XXXX, XXX, XXX-XXX

E. Vandaele, M. Mališ, S. Luber
The Role of Aqueous Solvation on the Intersystem Crossing of Nitrophenols
J. Chem. Theory Comput. 2024, 20, 8, 3258–3272

E. Vandaele, M. Mališ, S. Luber
A Local Diabatisation Method for Two-State Adiabatic Conical Intersections
J. Chem. Theory Comput. 2024, 20, 2, 856–872


F. Creazzo, S. Luber
Modeling of solid-liquid interfaces for water splitting catalysis
Book Chapter, Molecular Sciences and Chemical Engineering, Elsevier, 2023

E. Ditler, J. Mattiat, S. Luber
The position operator problem in periodic calculations with an emphasis on theoretical spectroscopy
Phys. Chem. Chem. Phys., 2023, 25, 14672-14685

R. Han, S. Luber, G. L. Manni
Magnetic Interactions in a [Co(II)3Er(III)(OR)4] Model Cubane through Forefront Multiconfigurational Methods
J. Chem. Theory Comput. 2023, 19, 10, 2811–2826

E. Ditler, C. Kumar, S. Luber
Vibrational circular dichroism spectra of natural products by means of the nuclear velocity perturbation theory
Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy 298 (2023) 122769

N. Plainpan, R. Ketkaew, S. Luber, K. Sivula
Enabling Direct Photoelectrochemical H₂ Production using Alternative Oxidation Reactions on WO₃
Chimia 2023, 77, 110

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, 11, 8277–8284

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, 145, 8, 4534–4544

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

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, 10, 370–382


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

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

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

J. Mattiat, 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

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

S. Feng, F. Schumer, E. Vandaele, G. Meola, F. Kradolfer, S. Luber, 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

N. Weder, N. S. Grundmann, B. Probst, O. Blacque, R. Ketkaew, F. Creazzo, S. Luber, R. Alberto
Two Novel Dinuclear Cobalt Polypyridyl Complexes in Electro- and Photocatalysis for Hydrogen Production: Cooperativity increases Performance
ChemSusChem 2022, e202201049

M. Mališ, E. Vandaele, S. Luber
Spin-Orbit Couplings for Nonadiabatic Molecular Dynamics at the ΔSCF Level
J. Chem. Theory Comput. 2022, 18, 7, 4082-4094

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

E. Vandaele, M. Mališ, S. Luber
The ΔSCF method for non-adiabatic dynamics of systems in the liquid phase
J. Chem. Phys. 2022, 156, 130901

E. Ditler, T. Zimmermann, C. Kumar, 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, 18, 4, 2448-2461

E. Ditler, S. Luber
Vibrational spectroscopy by means of first-principles molecular dynamics simulations
WIREs Comput Mol Sci. 2022;e1605

M. Blumberg, K. Al-Ameed, E. Eiselt, S. Luber, C. Mamat
Synthesis of Ionizable Calix[4]arenes for Chelation of Selected Divalent Cations
Molecules 2022, 27(5), 1478

E. Vandaele, M. Mališ, S. Luber
The photodissociation of solvated cyclopropanone and its hydrate explored via non-adiabatic molecular dynamics using ΔSCF
Phys. Chem. Chem. Phys. 2022, 24, 5669-5679

R. Ketkaew, F. Creazzo, S. Luber
Machine Learning-Assisted Discovery of Hidden States in Expanded Free Energy Space
J. Phys. Chem. Lett. 2022, 13, 7, 1797–1805

R. Han, R. Ketkaew, S. Luber
A Concise Review on Recent Developments of Machine Learning for the Prediction of Vibrational Spectra
J. Phys. Chem. A 2022, 126, 6, 801-812


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

L. Schreder, 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

F. Creazzo, 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

F. Creazzo, 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

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

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

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

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, 23, 7, 2426–2430

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

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

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


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

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

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

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

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

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


J. Mattiat, S. Luber
Vibrational (resonance) Raman optical activity with real time time dependent density functional theory
J. Chem. Phys., 2019, 151, 234110,

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

J. Mattiat, S. Luber
Electronic circular dichroism with real time time dependent density functional theory: Propagator formalism and gauge dependence
Chem. Phys., 2019, 527 (1 November 2019), 110464

M. Schilling, S. Luber
Chapter Two – Insights into artificial water oxidation—A computational perspective
Advances in Inorganic Chemistry, 2019, 74, 61-114

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

S. Luber
Recent progress in computational exploration and design of functional materials
Computational Materials Science, 2019, 161, 127-134


S. Luber
Localized molecular orbitals for calculation and analysis of vibrational Raman optical activity
Phys. Chem. Chem. Phys., 2018, 20, 28751-28758

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

J. Mattiat and S. Luber
Efficient calculation of (resonance) Raman spectra and excitation profiles with real-time propagation
J. Chem. Phys., 2018, 194, 174108

S. Luber
Advancing Computational Approaches for Study and Design in Catalysis
Chimia, 2018, 72 (7-8), 508-513

S. Luber
Dynamic ab initio Methods for Vibrational Spectroscopy
Chimia, 2018, 72 (5), 328-332

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

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

M. Schilling,  S. Luber
Computational Modeling of Cobalt-based Water Oxidation: Current Status and Future Challenges
Front. Chem., 2018, 6, Article 100


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

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

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

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

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.

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.


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.

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.

F. H. Hodel, S. Luber
Redox-Inert Cations Enhancing Water Oxidation Activity: The Crucial Role of Flexibility
ACS Catal., 2016, 6, 6750–6761.

Habilitation Thesis: S. Luber
Theoretical approaches for spectroscopy and catalysis in the condensed phase
University of Zurich, 2016.

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.

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.

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.

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.


S. Luber
Exploring Raman optical activity for transition metals: From coordination compounds to solids
Biomed. Spectrosc. Imaging, 2015, 4, 255–268 (invited review)

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.

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)

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.

S. Luber
Patent: DE 20 2015 002 006.2


S. Luber
Local electric dipole moments for periodic systems via density functional theory embedding
J. Chem. Phys., 2014, 141, 234110.

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.

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.

S. Luber, S. Leung, C. Herrmann, W. Han Du, L. Noodleman, V. S. Batista the Mn(IV)- Fe(III) center of class I RNR from chlamydia trachomatis
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.

B. Varnholt, P. Oulevey, S. Luber, C. Kumara, A. Dass, T. Bürgi Gold Clusters: A Raman Spectroscopy Study
Structural Information on the Au–S Interface of Thiolate-Protected Gold Clusters: A Raman Spectroscopy Study
J. Phys. Chem. C, 2014, 118, 9604–9611.

S. Luber
Patent: DE 20 2014 010 226.0


S. Luber
Solvent Effects in Calculated Vibrational Raman Optical Activity Spectra of α-Helices
J. Phys. Chem. A, 2013, 117, 2760–2770.

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.

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).


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.


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.

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.

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.


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.

S. Luber, M. Reiher
Theoretical Raman Optical Activity study of the β domain of rat metallothionein
J. Phys. Chem. B, 2010, 114, 1057–1063.

S. Luber, J. Neugebauer, M. Reiher
Enhancement and Deenhancement Effects in Vibrational Resonance Raman Optical Activity
J. Chem. Phys., 2010, 132, 044113.

S. Luber, M. Reiher
Prediction and Interpretation of Raman Optical Activity Spectra of Chiral 3-Acetylcamphorato-Cobalt Complexes
ChemPhysChem, 2010, 11, 1876–1887.

Doctoral Thesis: S. Luber
Methodological Advances in Theoretical Spectroscopy for Bio and Inorganic Molecules
ETH Zurich, 2009.

S. Luber, J. Neugebauer,M. Reiher
Intensity-Tracking for Theoretical Infrared Spectroscopy of Large Molecules
J. Chem. Phys., 2009, 130, 064105.

S. Luber, M. Reiher
Calculated Raman Optical Activity spectra of 1,6-Anhydro-β-D-glucopyranose
J. Phys. Chem. A, 2009, 113, 8268–8277.

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.

K. Kiewisch, S. Luber, J. Neugebauer, M. Reiher
Intensity Tracking for Vibrational Spectra of Large Molecules
Chimia, 2009, 63, 270–274.

S. Luber, M. Reiher
Intensity-carrying modes in Raman and Raman Optical Activity spectroscopy
ChemPhysChem,  2009, 10, 2049–2057.

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.

S. Luber, I. Malkin Ondík, M. Reiher
Electromagnetic fields in relativistic one-particle equations
Chem. Phys.,  2009, 356, 205–218.

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.

C. R. Jacob, S. Luber, M. Reiher
Calculated Raman Optical Activity Signatures of Tryptophan Side Chains
ChemPhysChem 2008, 9, 2177–2180.

S. Luber, M. Reiher
Raman Optical Activity spectra of chiral transition metal complexes
Chem. Phys.,  2008, 346, 212–223.

S. Luber, C. Herrmann, M. Reiher
Relevance of the Electric-Dipole–Electric-Quadrupole Contribution to Raman Optical Activity Spectra
J. Phys. Chem. B,