SCC-DFTB calculation of the static first hyperpolarizability: From gas phase molecules to functionalized surfaces

Recent Advances in Wave Function-Based Methods of Molecular-Property Calculations

(2012) Trygve Helgaker et al.   CHEMICAL REVIEWS

Quantitative analysis of multiphoton excitation autofluorescence and second harmonic generation imaging for medical diagnosis

(2012) Wei-Liang Chen et al.   COMPUTERIZED MEDICAL IMAGING AND GRAPHICS

Application of the quasi-variational coupled cluster method to the nonlinear optical properties of model hydrogen systems

(2012) James B. Robinson et al.   JOURNAL OF CHEMICAL PHYSICS

Reference molecules for nonlinear optics: A joint experimental and theoretical investigation

(2012) Frédéric Castet et al.   JOURNAL OF CHEMICAL PHYSICS

Assessment of DFT Exchange–Correlation Functionals for Evaluating the Multipolar Contributions to the Quadratic Nonlinear Optical Responses of Small Reference Molecules

(2012) Frédéric Castet et al.   Journal of Chemical Theory and Computation

Static hyperpolarizability of the van der Waals complex CH4N2

(2012) Yulia N. Kalugina et al.   JOURNAL OF COMPUTATIONAL CHEMISTRY

Nonlinear Optical Molecular Switches as Selective Cation Sensors

(2012) Benoît Champagne et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

FeMo double perovskite: From small clusters to bulk material

(2012) E. Carvajal et al.   Materials Science and Engineering B-Advanced Functional Solid-State Materials

Two-Photon 3D Optical Data Storage via Aggregate Switching of Excimer-Forming Dyes

(2011) Joseph Lott et al.   ADVANCED MATERIALS

Concerning the Electronic Control of Torsion Angles in Biphenyls

(2011) Mar Gómez-Gallego et al.   EUROPEAN JOURNAL OF ORGANIC CHEMISTRY

Electron correlation effects on the first hyperpolarizability of push–pull π-conjugated systems

(2011) Marc de Wergifosse et al.   JOURNAL OF CHEMICAL PHYSICS

Doping-enhanced hyperpolarizabilities of silicon clusters: A global ab initio and density functional theory study of Si10 (Li, Na, K)n (n = 1, 2) clusters

(2011) Panaghiotis Karamanis et al.   JOURNAL OF CHEMICAL PHYSICS

Theoretical Study on the Chiroptical Optical Properties of Chiral Fullerene C60Derivative

(2011) Guochun Yang et al.   JOURNAL OF PHYSICAL CHEMISTRY A

Adamantyl-endcapped polyynes

(2011) Wesley A. Chalifoux et al.   JOURNAL OF PHYSICAL ORGANIC CHEMISTRY

Length-Dependent Direction-Tunable Charge-Transfer Behavior of Second-Order Optical Nonlinearity in Keggin-Type Organosilicone Derivative [PW11O39(RSi)2O]3−: A TDDFT Study

(2010) Chan Yao et al.   JOURNAL OF CLUSTER SCIENCE

Interaction Electric Hyperpolarizability Effects in Weakly Bound H2O···Rg (Rg = He, Ne, Ar, Kr and Xe) Complexes†

(2010) Anastasios Haskopoulos et al.   JOURNAL OF PHYSICAL CHEMISTRY A

Two-Way Molecular Switches with Large Nonlinear Optical Contrast

(2009) Fabien Mançois et al.   CHEMISTRY-A EUROPEAN JOURNAL

Parallel computation of coupled-cluster hyperpolarizabilities

(2009) Jeff R. Hammond et al.   JOURNAL OF CHEMICAL PHYSICS

Light Switching of Molecules on Surfaces

(2008) Wesley R. Browne et al.   Annual Review of Physical Chemistry

Applicability of hybrid density functional theory methods to calculation of molecular hyperpolarizability

(2008) Kyrill Yu. Suponitsky et al.   JOURNAL OF CHEMICAL PHYSICS

A density matrix-based quasienergy formulation of the Kohn–Sham density functional response theory using perturbation- and time-dependent basis sets

(2008) Andreas J. Thorvaldsen et al.   JOURNAL OF CHEMICAL PHYSICS

Second-Harmonic Generation in GFP-like Proteins

(2008) Inge Asselberghs et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY