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Journal of Chemical Theory and Computation|February 21, 2017
Raman Optical Activity Spectra from Density Functional Perturbation Theory and Density-Functional-Theory-Based Molecular DynamicsSandra LuberPhysical Chemistry Chemical Physics : PCCP|November 10, 2018
Localized molecular orbitals for calculation and analysis of vibrational Raman optical activitySandra LuberChimia|August 31, 2018
Advancing Computational Approaches for Study and Design in CatalysisSandra LuberThe Journal of Physical Chemistry. A|March 27, 2013
Solvent effects in calculated vibrational Raman optical activity spectra of α-helicesSandra LuberThe Journal of Physical Chemistry Letters|December 16, 2016
Sum Frequency Generation of Acetonitrile on a Rutile (110) Surface from Density Functional Theory-Based Molecular DynamicsSandra LuberJournal 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 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 ReiherPageof 11