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Journal of Chemical Theory and Computation|February 8, 2025
Development of Real-Time TDDFT Program with k-Point Sampling and DFT + U in a Gaussian and Plane Waves FrameworkKota Hanasaki, Sandra LuberThe Journal of Chemical Physics|December 23, 2019
Vibrational (resonance) Raman optical activity with real time time dependent density functional theoryJohann Mattiat, Sandra LuberJournal of Chemical Theory and Computation|April 25, 2024
Chiral Spectroscopy of Bulk Systems with Propagated Localized OrbitalsLukas Schreder, Sandra LuberThe Journal of Physical Chemistry. A|May 1, 2025
Calculation of Vibrational Circular Dichroism Spectra Employing Nuclear Velocity Perturbation or Magnetic Field Perturbation Theory Using an Atomic-Orbital-Based Linear Response ApproachRavi Kumar, Sandra LuberChemphyschem : a European Journal of Chemical Physics and Physical Chemistry|July 8, 2009
Intensity-carrying modes in Raman and Raman optical activity spectroscopySandra Luber, Markus ReiherChemphyschem : a European Journal of Chemical Physics and Physical Chemistry|May 21, 2010
Prediction of Raman optical activity spectra of chiral 3-acetylcamphorato-cobalt complexesSandra Luber, Markus ReiherChemistry (Weinheim an Der Bergstrasse, Germany)|September 6, 2021
Water-Assisted Chemical Route Towards the Oxygen Evolution Reaction at the Hydrated (110) Ruthenium Oxide Surface: Heterogeneous Catalysis via DFT-MD and Metadynamics SimulationsFabrizio Creazzo, Sandra LuberThe Journal of Chemical Physics|November 10, 2018
Efficient calculation of (resonance) Raman spectra and excitation profiles with real-time propagationJohann Mattiat, Sandra LuberJournal of Chemical Theory and Computation|February 25, 2021
ΔSCF with Subsystem Density Embedding for Efficient Nonadiabatic Molecular Dynamics in Condensed-Phase SystemsMomir Mališ, Sandra LuberPageof 72