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The Journal of Chemical Physics|November 22, 2024
Acceleration of rovibrational spectrum calculations through sparsity techniquesSubhasish Das, Guntram RauhutThe Journal of Physical Chemistry. A|September 30, 2025
Comprehensive Quantum Chemical Analysis of the Microwave and Infrared Spectra of CyclopropenoneKemal Oenen, Subhasish Das, Klaus R Liedl, et al.Journal of Computational Chemistry|April 8, 2026
Spectroscopic Investigation of Thioacrolein by Variational and Perturbational ApproachesGuntram RauhutThe Journal of Chemical Physics|November 13, 2004
Efficient calculation of potential energy surfaces for the generation of vibrational wave functionsGuntram RauhutThe Journal of Chemical Physics|November 21, 2007
Configuration selection as a route towards efficient vibrational configuration interaction calculationsGuntram RauhutThe Journal of Physical Chemistry. A|September 30, 2015
Anharmonic Franck-Condon Factors for the X̃(2)B1 ← X̃(1)A1 Photoionization of KeteneGuntram RauhutThe Journal of Chemical Physics|April 24, 2015
Semi-quartic force fields retrieved from multi-mode expansions: Accuracy, scaling behavior, and approximationsRaghunathan Ramakrishnan, Guntram RauhutThe Journal of Chemical Physics|March 9, 2021
Assignment of vibrational states within configuration interaction calculationsTina Mathea, Guntram RauhutJournal of Chemical Theory and Computation|June 28, 2019
Localized Normal Coordinates in Accurate Vibrational Structure Calculations: Benchmarks for Small MoleculesBenjamin Ziegler, Guntram RauhutThe Journal of Chemical Physics|April 8, 2017
A new efficient method for the calculation of interior eigenpairs and its application to vibrational structure problemsTaras Petrenko, Guntram RauhutPageof 21