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The Journal of Chemical Physics|April 23, 2022
Robust ΔSCF calculations with direct energy functional minimization methods and STEP for molecules and materialsChandan Kumar, Sandra LuberThe Journal of Chemical Physics|March 16, 2021
Analytic calculation and analysis of atomic polar tensors for molecules and materials using the Gaussian and plane waves approachEdward Ditler, Chandan Kumar, Sandra LuberSpectrochimica Acta. Part A, Molecular and Biomolecular Spectroscopy|May 10, 2023
Vibrational circular dichroism spectra of natural products by means of the nuclear velocity perturbation theoryEdward Ditler, Chandan Kumar, Sandra LuberJournal of Chemical Theory and Computation|April 1, 2022
Implementation of Nuclear Velocity Perturbation and Magnetic Field Perturbation Theory in CP2K and Their Application to Vibrational Circular DichroismEdward Ditler, Tomáš Zimmermann, Chandan Kumar, et al.The 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 LuberPageof 72