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The Journal of Chemical Physics|June 4, 2024
Propagated (fragment) Pipek-Mezey Wannier functions in real-time time-dependent density functional theoryLukas Schreder, Sandra LuberJournal of Chemical Theory and Computation|November 10, 2025
Anisotropic Interface Continuum Solvation Model and the Finite-Element Anisotropic Poisson SolverZiwei Chai, Sandra LuberJournal of Chemical Theory and Computation|June 17, 2026
Stable, Fast, and Accurate Kohn-Sham Matrix Reconstruction in Gaussian Basis for Open-Shell Molecular and Condensed-Phase Systems via Density Matrix PenalizationZiwei Chai, Sandra LuberJournal of Chemical Theory and Computation|December 3, 2020
Time Domain Simulation of (Resonance) Raman Spectra of Liquids in the Short Time ApproximationJohann Mattiat, Sandra LuberJournal of Chemical Theory and Computation|February 23, 2017
Dehydrogenation Free Energy of Co2+(aq) from Density Functional Theory-Based Molecular DynamicsFlorian H Hodel, Sandra LuberPhysical Chemistry Chemical Physics : PCCP|November 17, 2022
On the vibrations of formic acid predicted from first principlesAnna Klára Kelemen, Sandra LuberThe Journal of Physical Chemistry. A|October 14, 2025
Spin-Flip TDDFT within the Sternheimer Formulation: A Gaussian and Plane Wave ImplementationLuis I Hernandez-Segura, Sandra LuberThe Journal of Physical Chemistry. A|February 8, 2022
A Concise Review on Recent Developments of Machine Learning for the Prediction of Vibrational SpectraRuocheng Han, Rangsiman Ketkaew, Sandra LuberTopics in Catalysis|February 14, 2022
Closer Look at Inverse Electron Demand Diels-Alder and Nucleophilic Addition Reactions on s-Tetrazines Using Enhanced Sampling MethodsRangsiman Ketkaew, Fabrizio Creazzo, Sandra LuberChimia|March 26, 2021
How ab initio Molecular Dynamics Can Change the Understanding on Transition Metal Catalysed Water OxidationMauro Schilling, Rangsiman Ketkaew, Sandra LuberPageof 253