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The Journal of Chemical Physics|December 2, 2009
Single-layered chrysotile nanotubes: A quantum mechanical ab initio simulationPhilippe D'Arco, Yves Noel, Raffaella Demichelis, et al.Journal of Physics. Condensed Matter : an Institute of Physics Journal|November 16, 2018
Low energy excitations in NiO based on a direct Δ-SCF approachWilliam C Mackrodt, Simone Salustro, Bartolomeo Civalleri, et al.Journal of Computational Chemistry|November 10, 2021
Strategies for the optimization of the structure of crystalline compoundsFabien Pascale, Philippe D'Arco, Francesco Silvio Gentile, et al.The Journal of Chemical Physics|January 17, 2024
The energies and charge and spin distributions in the low-lying levels of singlet and triplet N2V defects in diamond from direct variational calculations of the excited statesWilliam C Mackrodt, Alexander Platonenko, Fabien Pascale, et al.Journal of Computational Chemistry|October 20, 2022
How deeply are core electrons perturbed when valence electrons are spin polarized? The case study of transition metal compoundsFabien Pascale, Klaus Doll, Francesco Silvio Gentile, et al.Journal of Computational Chemistry|February 4, 2025
The Structural, Electronic and Vibrational Properties of LaCrO . A Quantum Mechanical Investigation by Using an All Electron Gaussian Type Basis Set and a Full Range Hybrid FunctionalKhaled E El-Kelany, Alexander Platonenko, Klaus Doll, et al.The Journal of Chemical Physics|March 27, 2012
Calculation of longitudinal polarizability and second hyperpolarizability of polyacetylene with the coupled perturbed Hartree-Fock/Kohn-Sham scheme: where it is shown how finite oligomer chains tend to the infinite periodic polymerValentina Lacivita, Michel Rèrat, Roberto Orlando, et al.Journal of Chemical Theory and Computation|December 5, 2015
Computation of Second Harmonic Generation for Crystalline Urea and KDP. An ab Initio Approach through the Coupled Perturbed Hartree-Fock/Kohn-Sham SchemeMichel Rérat, Lorenzo Maschio, Bernard Kirtman, et al.Journal of Chemical Theory and Computation|April 29, 2026
The Hartree-Fock Exchange for Crystalline Systems: The Implementation with an (All-Electron) Gaussian-Type Basis Set and Numerical Evidence with Reference to PerovskitesRoberto Dovesi, Klaus Doll, Mauro Causà, et al.The Journal of Chemical Physics|December 9, 2009
The calculation of the static first and second susceptibilities of crystalline urea: A comparison of Hartree-Fock and density functional theory results obtained with the periodic coupled perturbed Hartree-Fock/Kohn-Sham schemeMauro Ferrero, Bartolomeo Civalleri, Michel Rérat, et al.Pageof 8