Theoretical Chemistry in Belgium
A Topical Collection from Theoretical Chemistry Accounts
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Lewis acid-catalyzed Diels–Alder cycloaddition of 2,5-dimethylfuran and ethylene: a density functional theory investigation
Density functional theory calculations with the M06-2X exchange–correlation functional have been performed to explore the Diels–Alder reaction between 2,5-DMF and ethylene as well as to compare the uncatalyzed...
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Article
Open AccessPolar and Helical Isomorphous Crystals of Proline Derivatives: Influence of a Fluorine Atom on the Electric Susceptibility
Two novel nonlinear optical isomorphous crystals of proline derivatives with alkyne functionality have been obtained (Boc-L-ProNH(CH2)2CCH and Boc-cis-4-fluoro-L-ProNH(CH2)2CCH). Both derivatives, which differ on...
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Coupled cluster evaluation of the second and third harmonic scattering responses of small molecules
The static and dynamic second harmonic ( \(\beta _{\mathrm{SHS}}\) ...
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Chapter
Quantum Chemical Methods for Predicting and Interpreting Second-Order Nonlinear Optical Properties: From Small to Extended π-Conjugated Molecules
This chapter addresses the methodological and computational aspects related to the prediction of molecular second-order nonlinear optical properties, i.e., the first hyperpolarizability (β), by using quantum c...
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Diradical character dependence of third-harmonic generation spectra in open-shell singlet systems
Using a two-site valence configuration interaction model, we reveal the diradical character (y) dependences of the third-harmonic generation (THG) spectra of singlet diradicaloids, which are described by the phot...
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Pigment violet 19 — a test case to define a simple method to simulate the vibronic structure of absorption spectra of organic pigments and dyes in solution
A typical quinacridone pigment, PV19, has been used to analyze the impact of several computational parameters on the UV/vis absorption band shape in solution, simulated using density functional theory and time...
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Ab initio simulation of the sum-frequency generation response of optically active liquids in the presence of a dc electric field—determination of the absolute molecular configuration
Quantum chemical computations have been performed to evaluate the first and second hyperpolarizability quantities of the interference term, linear in the external static electric field, that appear in the elec...
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Implementation in the Pyvib2 program of the localized mode method and application to a helicene
In this paper, after reviewing key elements for simulating and interpreting IR, Raman, VCD, and ROA spectra, as well as after describing the localized mode procedure, we present a graphical user interface to c...
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Preface
In Belgium, theoretical chemistry began more than 50 years ago, with an initial focus on quantum chemistry, which gradually developed into a general interest in different domains of theoretical chemistry. In t...
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Article
A Low-Complexity Hybrid Framework for Combining-Type Non-regenerative MIMO Relaying
Combining-type relay systems can benefit from distributed array gain if the signals retransmitted from different relays are superimposed coherently at the destination. For this purpose, we propose a low-comple...
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Theoretical chemistry in Belgium
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Article
Implementation in the Pyvib2 program of the localized mode method and application to a helicene
In this paper, after reviewing key elements for simulating and interpreting IR, Raman, VCD, and ROA spectra, as well as after describing the localized mode procedure, we present a graphical user interface to c...
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Article
Erratum to: (Hyper)polarizability density analysis for open-shell molecular systems based on natural orbitals and occupation numbers
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Article
(Hyper)polarizability density analysis for open-shell molecular systems based on natural orbitals and occupation numbers
We have developed a method for analyzing the (hyper)polarizabilities of open-shell molecular systems. This method employs the (hyper)polarizability densities based on the natural orbitals and occupation number...
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Article
A joint theoretical and experimental investigation on the 13C and 1H NMR chemical shifts of coumarin derivatives
1H and 13C NMR chemical shifts of coumarin derivatives have been determined using first principles approaches with and without accounting for the effects of the solvent and compared to experiment in order to asse...
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Nonlinear Optical Properties of Chiral Liquids
We give an overview of linear and nonlinear optical processes that can be specific to chiral molecules in isotropic media. Specifically, we discuss the pseudoscalars that underlie nonlinear optical activity an...
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Theoretical Study on Open-Shell Nonlinear Optical Systems
The static second hyperpolarizabilities (γ) of open-shell organic nonlinear optical (NLO) systems composed of singlet diradical molecules are investigated using ab initio molecular orbital (MO) and density fun...
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Modelisation of the Electric Field Linear Response of an Infinite Aggregate of All-Trans Hexatriene Chains by Electrostatic Interaction Model
A classical electrostatic polarization scheme using the additive distribution procedure has been applied to determine the longitudinal polarizability of an all-trans hexatriene molecule in an infinite stretched f...
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Ab initio investigation of the vibrational hyper-Raman spectra of ethylene, ethane, and dimethyl ether
The time-dependent Hartree–Fock approach is employed with the aug-cc-pVDZ or 6-311++G** basis set to simulate, in the harmonic approximation, the hyper-Raman spectra of ethylene, ethane, and dimethyl ether. Co...
