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The 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 Chemical Physics|December 22, 2014
Local electric dipole moments for periodic systems via density functional theory embeddingSandra LuberJournal 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 <b>k</b>-Point Sampling and DFT + <i>U</i> 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 LuberPageof 10