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The Journal of Chemical Physics|November 18, 2009
Calculation of the static electronic second hyperpolarizability or chi(3) tensor of three-dimensional periodic compounds with a local basis setRoberto Orlando, Mauro Ferrero, Michel Rérat, et al.The Journal of Chemical Physics|November 5, 2013
Ab initio analytical Raman intensities for periodic systems through a coupled perturbed Hartree-Fock/Kohn-Sham method in an atomic orbital basis. I. TheoryLorenzo Maschio, Bernard Kirtman, Michel Rérat, et al.The Journal of Chemical Physics|November 5, 2013
Ab initio analytical Raman intensities for periodic systems through a coupled perturbed Hartree-Fock/Kohn-Sham method in an atomic orbital basis. II. Validation and comparison with experimentsLorenzo Maschio, Bernard Kirtman, Michel Rérat, 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|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 Chemical Physics|July 12, 2012
Static and dynamic coupled perturbed Hartree-Fock vibrational (hyper)polarizabilities of polyacetylene calculated by the finite field nuclear relaxation methodValentina Lacivita, Michel Rérat, Bernard Kirtman, et al.Angewandte Chemie (International Ed. in English)|April 29, 2016
Measuring the Elasticity of Poly-l-Proline Helices with Terahertz SpectroscopyMichael T Ruggiero, Juraj Sibik, Roberto Orlando, et al.The Journal of Physical Chemistry. B|July 21, 2006
Adsorption of NH(3) and H(2)O in acidic chabazite. Comparison of ONIOM approach with periodic calculationsXavier Solans-Monfort, Mariona Sodupe, Vicenç Branchadell, et al.Physical Chemistry Chemical Physics : PCCP|June 1, 2014
Structural, electronic and energetic properties of giant icosahedral fullerenes up to C6000: insights from an ab initio hybrid DFT studyYves Noël, Marco De La Pierre, Claudio M Zicovich-Wilson, et al.Journal of Computational Chemistry|July 21, 2012
A new massively parallel version of CRYSTAL for large systems on high performance computing architecturesRoberto Orlando, Massimo Delle Piane, Ian J Bush, et al.Pageof 4