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Physical Chemistry Chemical Physics : PCCP|February 22, 2013
A polarizable embedding DFT study of one-photon absorption in fluorescent proteinsMaarten T P Beerepoot, Arnfinn Hykkerud Steindal, Jacob Kongsted, et al.The Journal of Chemical Physics|January 24, 2015
Molecular quantum mechanical gradients within the polarizable embedding approach--application to the internal vibrational Stark shift of acetophenoneNanna Holmgaard List, Maarten T P Beerepoot, Jógvan Magnus Haugaard Olsen, et al.The Journal of Chemical Physics|May 17, 2020
ReSpect: Relativistic spectroscopy DFT program packageMichal Repisky, Stanislav Komorovsky, Marius Kadek, et al.Journal of Chemical Theory and Computation|February 24, 2018
Geometric Energy Derivatives at the Complete Basis Set Limit: Application to the Equilibrium Structure and Molecular Force Field of FormaldehydeW James Morgan, Devin A Matthews, Magnus Ringholm, et al.The Journal of Physical Chemistry. A|January 26, 2013
Determination of absolute configuration and conformation of a cyclic dipeptide by NMR and chiral spectroscopic methodsXiaojun Li, Kathrin H Hopmann, Jana Hudecová, et al.The Journal of Physical Chemistry. A|August 18, 2025
X2C Hamiltonian Models in ReSpect: Bridging Accuracy and EfficiencyMichal Repisky, Stanislav Komorovsky, Lukas Konecny, et al.Journal of Computational Chemistry|February 19, 2014
Code interoperability and standard data formats in quantum chemistry and quantum dynamics: The Q5/D5Cost data modelElda Rossi, Stefano Evangelisti, Antonio Laganà, et al.The Journal of Chemical Physics|June 4, 2020
The DIRAC code for relativistic molecular calculationsTrond Saue, Radovan Bast, André Severo Pereira Gomes, et al.Wiley Interdisciplinary Reviews. Computational Molecular Science|October 14, 2014
The Dalton quantum chemistry program systemKestutis Aidas, Celestino Angeli, Keld L Bak, et al.Pageof 19