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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 experiments.
Maschio L, Kirtman B, Rérat M, Orlando R, Dovesi R. Maschio L, et al. Among authors: kirtman b. J Chem Phys. 2013 Oct 28;139(16):164102. doi: 10.1063/1.4824443. J Chem Phys. 2013. PMID: 24181999 Free article.
In this work, we validate a new, fully analytical method for calculating Raman intensities of periodic systems, developed and presented in Paper I [L. Maschio, B. Kirtman, M. Rerat, R. Orlando, and R. Dovesi, J. Chem. Phys. 139, 164101 (2013)]. ...
In this work, we validate a new, fully analytical method for calculating Raman intensities of periodic systems, developed and presented in P …
A Full Dimensionality Approach to Evaluate the Nonlinear Optical Properties of Molecules with Large Amplitude Anharmonic Tunneling Motions.
Garcia-Borràs M, Solà M, Lauvergnat D, Reis H, Luis JM, Kirtman B. Garcia-Borràs M, et al. Among authors: kirtman b. J Chem Theory Comput. 2013 Jan 8;9(1):520-32. doi: 10.1021/ct300805p. Epub 2012 Nov 12. J Chem Theory Comput. 2013. PMID: 26589051
Previously, a reduced dimensionality approach was used to determine the vibrational contribution to nonlinear optical properties for molecules with large amplitude anharmonic modes that takes into account tunneling between potential wells (Luis, J. M.; Reis, H.; Papadopoulos, M. …
Previously, a reduced dimensionality approach was used to determine the vibrational contribution to nonlinear optical properties for molecul …
Surface effects on converse piezoelectricity of crystals.
Molayem M, Springborg M, Kirtman B. Molayem M, et al. Among authors: kirtman b. Phys Chem Chem Phys. 2017 Sep 20;19(36):24724-24734. doi: 10.1039/c7cp03161k. Phys Chem Chem Phys. 2017. PMID: 28861565
As a generalization of an earlier work on quasi-one-dimensional systems [Springborg, et al., Phys. Rev. B: Condens. Matter Mater. Phys., 2010, 82, 165442], it is shown that the polarization for 2D and 3D systems contains a surface contribution that can, in principle, take …
As a generalization of an earlier work on quasi-one-dimensional systems [Springborg, et al., Phys. Rev. B: Condens. Matter Mater. Phy …
Density functional theory investigation of the polarizability and second hyperpolarizability of polydiacetylene and polybutatriene chains: treatment of exact exchange and role of correlation.
Champagne B, Bulat FA, Yang W, Bonness S, Kirtman B. Champagne B, et al. Among authors: kirtman b. J Chem Phys. 2006 Nov 21;125(19):194114. doi: 10.1063/1.2388262. J Chem Phys. 2006. PMID: 17129096
It turns out that (a) small conventional basis sets are, in general, unsatisfactory for the X basis; (b) the performance of a given X basis depends on the MO basis and is generally improved when using a larger MO basis; (c) these effects are exaggerated for the second hype …
It turns out that (a) small conventional basis sets are, in general, unsatisfactory for the X basis; (b) the performance of a given X …