Performance of density functional theory in computing nonresonant vibrational (hyper)polarizabilities

Evaluation of the nonlinear optical properties for an expanded porphyrin Hückel-Möbius aromaticity switch

(2012) Miquel Torrent-Sucarrat et al.   JOURNAL OF CHEMICAL PHYSICS

Static NLO responses of fluorinated polyacetylene chains evaluated with long-range corrected density functionals

(2011) Miroslav Medved’ et al.   CHEMICAL PHYSICS LETTERS

Density functional theory calculations of dynamic first hyperpolarizabilities for organic molecules in organic solvent: Comparison to experiment

(2011) Shih-I Lu et al.   JOURNAL OF CHEMICAL PHYSICS

Electric field polarization in conventional density functional theory: From quasilinear to two-dimensional and three-dimensional extended systems

(2011) Bernard Kirtman et al.   JOURNAL OF CHEMICAL PHYSICS

Evaluation of the Nonlinear Optical Properties for Annulenes with Hückel and Möbius Topologies

(2011) Miquel Torrent-Sucarrat et al.   Journal of Chemical Theory and Computation

On the contribution of mixed terms in response function treatment of vibrational nonlinear optical properties

(2010) Bernard Kirtman et al.   INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY

Electronic and vibrational contributions to first hyperpolarizability of donor–acceptor-substituted azobenzene

(2010) Robert Zaleśny et al.   JOURNAL OF CHEMICAL PHYSICS

High second-order NLO responses of dehydrogenated hydrogen cyanide borane(1) oligomers

(2010) Miroslav Medveď et al.   JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM

Ab Initio and DFT Predictions of Infrared Intensities and Raman Activities

(2010) Elena E. Zvereva et al.   JOURNAL OF PHYSICAL CHEMISTRY A

Automated calculation of anharmonic vibrational contributions to first hyperpolarizabilities: Quadratic response functions from vibrational configuration interaction wave functions

(2009) Mikkel Bo Hansen et al.   JOURNAL OF CHEMICAL PHYSICS

On the accurate calculation of polarizabilities and second hyperpolarizabilities of polyacetylene oligomer chains using the CAM-B3LYP density functional

(2009) Peter A. Limacher et al.   JOURNAL OF CHEMICAL PHYSICS

Can short-range hybrids describe long-range-dependent properties?

(2009) Thomas M. Henderson et al.   JOURNAL OF CHEMICAL PHYSICS

On the electron correlation effects on electronic and vibrational hyperpolarizability of merocyanine dyes

(2008) Robert Zaleśny et al.   JOURNAL OF CHEMICAL PHYSICS

Calculation of electric dipole (hyper)polarizabilities by long-range-correction scheme in density functional theory: A systematic assessment for polydiacetylene and polybutatriene oligomers

(2008) Bernard Kirtman et al.   JOURNAL OF CHEMICAL PHYSICS

Vibrational Contributions to Indirect Spin−Spin Coupling Constants Calculated via Variational Anharmonic Approaches

(2008) Mikkel B. Hansen et al.   JOURNAL OF PHYSICAL CHEMISTRY A

Analytic Calculations of Vibrational Hyperpolarizabilities in the Atomic Orbital Basis

(2008) Andreas J. Thorvaldsen et al.   JOURNAL OF PHYSICAL CHEMISTRY A

Evaluation of range-separated hybrid density functionals for the prediction of vibrational frequencies, infrared intensities, and Raman activities

(2008) Carlos A. Jiménez-Hoyos et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS