Sandra Luber (S Luber)

ResearcherID ORCID

Publication Activity (10 Years)

Years Active: 2016-2024
Publications (10 Years): 59

Top Topics

Electron Transfer

Machine Learning

Molecular Dynamics

Perovskite Solar Cells

Top Venues

Journal of chemical theory and computation

Physical chemistry chemical physics : PCCP

Journal of the American Chemical Society

Nature communications

This page only lists publications with an associated author ORCID identifier.

Publications

Eva Vandaele, Momir Mališ, Sandra Luber
A Local Diabatisation Method for Two-State Adiabatic Conical Intersections. Journal of chemical theory and computation (2024)
Valérie Werner, Franky Bedoya Lora, Ziwei Chai, Julian Hörndl, Jakob Praxmair, Sandra Luber, Sophia Haussener, Simone Pokrant
Stability and degradation of (oxy)nitride photocatalysts for solar water splitting. RSC sustainability 2 (6) (2024)
Ziwei Chai, Sandra Luber
Grand Canonical Ensemble Approaches in CP2K for Modeling Electrochemistry at Constant Electrode Potentials. Journal of chemical theory and computation (2024)
Eva Vandaele, Momir Mališ, Sandra Luber
The Role of Aqueous Solvation on the Intersystem Crossing of Nitrophenols. Journal of chemical theory and computation 20 (8) (2024)
Eva Vandaele, Momir Mališ, Sandra Luber
The Role of Aqueous Solvation on the Intersystem Crossing of Nitrophenols. Journal of chemical theory and computation 20 (8) (2024)
Fabrizio Creazzo, Sandra Luber
Water-air interface revisited by means of path-integral ab initio molecular dynamics. Physical chemistry chemical physics : PCCP (2024)
Valérie Werner, Franky Bedoya Lora, Ziwei Chai, Julian Hörndl, Jakob Praxmair, Sandra Luber, Sophia Haussener, Simone Pokrant
Stability and degradation of (oxy)nitride photocatalysts for solar water splitting. RSC sustainability 2 (6) (2024)
Rosaria Verduci, Fabrizio Creazzo, Francesco Tavella, Salvatore Abate, Claudio Ampelli, Sandra Luber, Siglinda Perathoner, Giuseppe Cassone, Gabriele Centi, Giovanna D'Angelo
Water Structure in the First Layers on TiO 2 : A Key Factor for Boosting Solar-Driven Water-Splitting Performances. Journal of the American Chemical Society 146 (26) (2024)
Eva Vandaele, Momir Mališ, Sandra Luber
The Role of Aqueous Solvation on the Intersystem Crossing of Nitrophenols. Journal of chemical theory and computation 20 (8) (2024)
Fabrizio Creazzo, Sandra Luber
Water-air interface revisited by means of path-integral ab initio molecular dynamics. Physical chemistry chemical physics : PCCP 26 (31) (2024)
Lukas Schreder, Sandra Luber
Chiral Spectroscopy of Bulk Systems with Propagated Localized Orbitals. Journal of chemical theory and computation 20 (9) (2024)
Fabrizio Creazzo, Sandra Luber
Water-air interface revisited by means of path-integral ab initio molecular dynamics. Physical chemistry chemical physics : PCCP 26 (31) (2024)
Rosaria Verduci, Fabrizio Creazzo, Francesco Tavella, Salvatore Abate, Claudio Ampelli, Sandra Luber, Siglinda Perathoner, Giuseppe Cassone, Gabriele Centi, Giovanna D'Angelo
Water Structure in the First Layers on TiO 2 : A Key Factor for Boosting Solar-Driven Water-Splitting Performances. Journal of the American Chemical Society (2024)
Eva Vandaele, Momir Mališ, Sandra Luber
The Role of Aqueous Solvation on the Intersystem Crossing of Nitrophenols. Journal of chemical theory and computation 20 (8) (2024)
Eva Vandaele, Momir Mališ, Sandra Luber
A Local Diabatisation Method for Two-State Adiabatic Conical Intersections. Journal of chemical theory and computation 20 (2) (2024)
Lukas Schreder, Sandra Luber
Chiral Spectroscopy of Bulk Systems with Propagated Localized Orbitals. Journal of chemical theory and computation (2024)
Eva Vandaele, Momir Mališ, Sandra Luber
The Role of Aqueous Solvation on the Intersystem Crossing of Nitrophenols. Journal of chemical theory and computation (2024)
Fabrizio Creazzo, Sandra Luber
Water-air interface revisited by means of path-integral ab initio molecular dynamics. Physical chemistry chemical physics : PCCP 26 (31) (2024)
Edward Ditler, Johann Mattiat, Sandra Luber
The position operator problem in periodic calculations with an emphasis on theoretical spectroscopy. Physical chemistry chemical physics : PCCP (2023)
Ruocheng Han, Sandra Luber, Giovanni Li Manni
Magnetic Interactions in a [Co(II) 3 Er(III)(OR) 4 ] Model Cubane through Forefront Multiconfigurational Methods. Journal of chemical theory and computation 19 (10) (2023)
Ruocheng Han, Sandra Luber, Giovanni Li Manni
Magnetic Interactions in a [Co(II) 3 Er(III)(OR) 4 ] Model Cubane through Forefront Multiconfigurational Methods. Journal of chemical theory and computation (2023)
Ruocheng Han, Johann Mattiat, Sandra Luber
Automatic purpose-driven basis set truncation for time-dependent Hartree-Fock and density-functional theory. Nature communications 14 (1) (2023)
Lukas Schneider, Martina Kalt, Samuel Koch, Shanmugi Sithamparanathan, Veronika Villiger, Johann Mattiat, Flavia Kradolfer, Ekaterina Slyshkina, Sandra Luber, Mathias Bonmarin, Caroline Maake, Bernhard Spingler
BODIPY-Based Photothermal Agents with Excellent Phototoxic Indices for Cancer Treatment. Journal of the American Chemical Society 145 (8) (2023)
Ruocheng Han, Johann Mattiat, Sandra Luber
Automatic purpose-driven basis set truncation for time-dependent Hartree-Fock and density-functional theory. Nature communications 14 (1) (2023)
Lukas Schneider, Martina Kalt, Samuel Koch, Shanmugi Sithamparanathan, Veronika Villiger, Johann Mattiat, Flavia Kradolfer, Ekaterina Slyshkina, Sandra Luber, Mathias Bonmarin, Caroline Maake, Bernhard Spingler
BODIPY-Based Photothermal Agents with Excellent Phototoxic Indices for Cancer Treatment. Journal of the American Chemical Society (2023)
Ruocheng Han, Johann Mattiat, Sandra Luber
Automatic purpose-driven basis set truncation for time-dependent Hartree-Fock and density-functional theory. Nature communications 14 (1) (2023)
Pardis Adams, Fabrizio Creazzo, Thomas Moehl, Rowena Crockett, Peng Zeng, Zbynek Novotny, Sandra Luber, Wooseok Yang, S David Tilley
Solution phase treatments of Sb 2 Se 3 heterojunction photocathodes for improved water splitting performance. Journal of materials chemistry. A 11 (15) (2023)
Lukas Schneider, Martina Kalt, Samuel Koch, Shanmugi Sithamparanathan, Veronika Villiger, Johann Mattiat, Flavia Kradolfer, Ekaterina Slyshkina, Sandra Luber, Mathias Bonmarin, Caroline Maake, Bernhard Spingler
BODIPY-Based Photothermal Agents with Excellent Phototoxic Indices for Cancer Treatment. Journal of the American Chemical Society 145 (8) (2023)
Ruocheng Han, Johann Mattiat, Sandra Luber
Automatic purpose-driven basis set truncation for time-dependent Hartree-Fock and density-functional theory. Nature communications 14 (1) (2023)
Momir Mališ, Eva Vandaele, Sandra Luber
Spin-Orbit Couplings for Nonadiabatic Molecular Dynamics at the ΔSCF Level. Journal of chemical theory and computation 18 (7) (2022)
Markus Blumberg, Karrar Al-Ameed, Erik Eiselt, Sandra Luber, Constantin Mamat
Synthesis of Ionizable Calix[4]arenes for Chelation of Selected Divalent Cations. Molecules (Basel, Switzerland) 27 (5) (2022)
Sheng-Jan Feng, Frank Schumer, Eva Vandaele, Giuseppe Meola, Flavia Kradolfer, Sandra Luber, Bernhard Spingler
Synthesis of Mesodiphenylhelianthrene from 1-Aminoanthraquinone and the Structural Elucidation of Its Endoperoxide Species after Irradiation. Organic letters 24 (29) (2022)
Johann Mattiat, Sandra 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. Journal of chemical theory and computation 18 (9) (2022)
Rangsiman Ketkaew, Sandra Luber
DeepCV: A Deep Learning Framework for Blind Search of Collective Variables in Expanded Configurational Space. Journal of chemical information and modeling (2022)
Anna Klára Kelemen, Sandra Luber
On the vibrations of formic acid predicted from first principles. Physical chemistry chemical physics : PCCP 24 (46) (2022)
Eva Vandaele, Momir Mališ, Sandra Luber
The photodissociation of solvated cyclopropanone and its hydrate explored via non-adiabatic molecular dynamics using ΔSCF. Physical chemistry chemical physics : PCCP 24 (9) (2022)
Ruocheng Han, Mauricio Antonio Rodríguez Mayorga, Sandra Luber
Corrections to "A Machine Learning Approach for MP2 Correlation Energies and Its Application to Organic Compounds". Journal of chemical theory and computation (2022)
Rangsiman Ketkaew, Fabrizio Creazzo, Sandra Luber
Correction to "Machine Learning-Assisted Discovery of Hidden States in Expanded Free Energy Space". The journal of physical chemistry letters 13 (46) (2022)
Rangsiman Ketkaew, Fabrizio Creazzo, Sandra Luber
Machine Learning-Assisted Discovery of Hidden States in Expanded Free Energy Space. The journal of physical chemistry letters 13 (7) (2022)
Edward Ditler, Tomáš Zimmermann, Chandan Kumar, Sandra Luber
Implementation of Nuclear Velocity Perturbation and Magnetic Field Perturbation Theory in CP2K and Their Application to Vibrational Circular Dichroism. Journal of chemical theory and computation 18 (4) (2022)
Ruocheng Han, Rangsiman Ketkaew, Sandra Luber
A Concise Review on Recent Developments of Machine Learning for the Prediction of Vibrational Spectra. The journal of physical chemistry. A 126 (6) (2022)
R Han, Sandra Luber
Fast Estimation of Møller-Plesset Correlation Energies Based on Atomic Contributions. The journal of physical chemistry letters 12 (22) (2021)
Momir Mališ, Sandra Luber
ΔSCF with Subsystem Density Embedding for Efficient Nonadiabatic Molecular Dynamics in Condensed-Phase Systems. Journal of chemical theory and computation 17 (3) (2021)
Ruocheng Han, Mauricio Antonio Rodríguez Mayorga, Sandra Luber
A Machine Learning Approach for MP2 Correlation Energies and Its Application to Organic Compounds. Journal of chemical theory and computation 17 (2) (2021)
Fabrizio Creazzo, Sandra Luber
Water-Assisted Chemical Route Towards the Oxygen Evolution Reaction at the Hydrated (110) Ruthenium Oxide Surface: Heterogeneous Catalysis via DFT-MD and Metadynamics Simulations. Chemistry (Weinheim an der Bergstrasse, Germany) 27 (68) (2021)
Rangsiman Ketkaew, Fabrizio Creazzo, Sandra Luber
Closer Look at Inverse Electron Demand Diels-Alder and Nucleophilic Addition Reactions on s -Tetrazines Using Enhanced Sampling Methods. Topics in catalysis 65 (1-4) (2021)
Mauro Schilling, Richard A Cunha, Sandra Luber
Zooming in on the O-O Bond Formation-An Ab Initio Molecular Dynamics Study Applying Enhanced Sampling Techniques. Journal of chemical theory and computation 16 (4) (2020)
Ruocheng Han, Sandra Luber
Complete active space analysis of a reaction pathway: Investigation of the oxygen-oxygen bond formation. Journal of computational chemistry 41 (17) (2020)
Momir Mališ, Sandra Luber
Trajectory Surface Hopping Nonadiabatic Molecular Dynamics with Kohn-Sham ΔSCF for Condensed-Phase Systems. Journal of chemical theory and computation 16 (7) (2020)
Johann Mattiat, Sandra Luber
Time Domain Simulation of (Resonance) Raman Spectra of Liquids in the Short Time Approximation. Journal of chemical theory and computation 17 (1) (2020)
Fangyuan Song, Karrar Al-Ameed, Mauro Schilling, Thomas Fox, Sandra Luber, Greta R Patzke
Mechanistically Driven Control over Cubane Oxo Cluster Catalysts. Journal of the American Chemical Society 141 (22) (2019)
Johann Mattiat, Sandra Luber
Vibrational (resonance) Raman optical activity with real time time dependent density functional theory. The Journal of chemical physics 151 (23) (2019)
Johann Mattiat, Sandra Luber
Efficient calculation of (resonance) Raman spectra and excitation profiles with real-time propagation. The Journal of chemical physics 149 (17) (2018)
Mauro Schilling, Michael Böhler, Sandra Luber
Towards the rational design of the Py5-ligand framework for ruthenium-based water oxidation catalysts. Dalton transactions (Cambridge, England : 2003) 47 (31) (2018)
Florian H Hodel, Sandra Luber
Dehydrogenation Free Energy of Co2+(aq) from Density Functional Theory-Based Molecular Dynamics. Journal of chemical theory and computation 13 (3) (2017)
Mauro Schilling, Florian H Hodel, Sandra Luber
Discovery of Open Cubane Core Structures for Biomimetic LnCo3 (OR)4 Water Oxidation Catalysts. ChemSusChem 10 (22) (2017)
Florian H Hodel, Peter Deglmann, Sandra Luber
Exploring Solvation Effects in Ligand-Exchange Reactions via Static and Dynamic Methods. Journal of chemical theory and computation 13 (7) (2017)
Sandra Luber
Raman Optical Activity Spectra from Density Functional Perturbation Theory and Density-Functional-Theory-Based Molecular Dynamics. Journal of chemical theory and computation 13 (3) (2017)
Sandra Luber
Sum Frequency Generation of Acetonitrile on a Rutile (110) Surface from Density Functional Theory-Based Molecular Dynamics. The journal of physical chemistry letters 7 (24) (2016)