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The Journal of Chemical Physics|July 9, 2021
Oxygen and vacancy defects in silicon. A quantum mechanical characterization through the IR and Raman spectraAlexander Platonenko, Fabio Colasuonno, Francesco Silvio Gentile, et al.Journal of Computational Chemistry|March 1, 2021
Interstitial carbon defects in silicon. A quantum mechanical characterization through the infrared and Raman spectraAlexander Platonenko, Francesco Silvio Gentile, Fabien Pascale, et al.Chemical Science|June 15, 2018
Elucidating the fundamental forces in protein crystal formation: the case of crambinMassimo Delle Piane, Marta Corno, Roberto Orlando, et al.The Journal of Chemical Physics|October 9, 2020
First principles calculations of the vibrational properties of single and dimer F-type centers in corundum crystalsAlexander Platonenko, Denis Gryaznov, Anatoly I Popov, et al.Journal of Chemical Theory and Computation|May 1, 2019
Anharmonic Vibrational States of Solids from DFT Calculations. Part I: Description of the Potential Energy SurfaceAlessandro Erba, Jefferson Maul, Matteo Ferrabone, et al.Journal of Chemical Theory and Computation|May 1, 2019
Anharmonic Vibrational States of Solids from DFT Calculations. Part II: Implementation of the VSCF and VCI MethodsAlessandro Erba, Jefferson Maul, Matteo Ferrabone, et al.Journal of Computational Chemistry|July 16, 2009
On the use of symmetry in the ab initio quantum mechanical simulation of nanotubes and related materialsYves Noel, Philippe D'arco, Raffaella Demichelis, et al.The Journal of Chemical Physics|June 14, 2011
Approaching the theoretical limit in periodic local MP2 calculations with atomic-orbital basis sets: the case of LiHDenis Usvyat, Bartolomeo Civalleri, Lorenzo Maschio, et al.The Journal of Chemical Physics|December 2, 2009
Calculation of the dielectric constant epsilon and first nonlinear susceptibility chi((2)) of crystalline potassium dihydrogen phosphate by the coupled perturbed Hartree-Fock and coupled perturbed Kohn-Sham schemes as implemented in the CRYSTAL codeValentina Lacivita, Michel Rérat, Bernard Kirtman, et al.The Journal of Physical Chemistry. A|September 16, 2020
Microscopic Characterization of Oxygen Defects in Diamond as Models for N3 and OK1 Defects: A Comparison of Calculated and Experimental Electron Paramagnetic Resonance DataKhaled E El-Kelany, Anna M Ferrari, Francesco S Gentile, et al.Pageof 8