Alain Dargelos
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View article: Mid-Infrared Spectra of 3-Halogeno-2-Propynentrile Xc3n (X=F,Cl,Br) from Accurate Ccsd(T)-F12/Mp2-F12 Potential Energy Surfaces
Mid-Infrared Spectra of 3-Halogeno-2-Propynentrile Xc3n (X=F,Cl,Br) from Accurate Ccsd(T)-F12/Mp2-F12 Potential Energy Surfaces Open
View article: Vibrational Spectrum of ‘3-iodo-2-propynenitrile (IC3N)’ from accurate CCSD(T)-F12b/MP2-F12 potential energy surface
Vibrational Spectrum of ‘3-iodo-2-propynenitrile (IC3N)’ from accurate CCSD(T)-F12b/MP2-F12 potential energy surface Open
View article: CCSD(T)-F12 calculations of the IR spectrum of cyanoacetylene HC3N beyond the harmonic approximation
CCSD(T)-F12 calculations of the IR spectrum of cyanoacetylene HC3N beyond the harmonic approximation Open
View article: CCDC 1946584: Experimental Crystal Structure Determination
CCDC 1946584: Experimental Crystal Structure Determination Open
View article: CCDC 1946583: Experimental Crystal Structure Determination
CCDC 1946583: Experimental Crystal Structure Determination Open
View article: CCDC 1946582: Experimental Crystal Structure Determination
CCDC 1946582: Experimental Crystal Structure Determination Open
View article: Ab-initio calculations of the IR spectra of dicyanodiacetylene (C6N2) beyond the harmonic approximation
Ab-initio calculations of the IR spectra of dicyanodiacetylene (C6N2) beyond the harmonic approximation Open
View article: Isoselenocyanates versus Isothiocyanates and Isocyanates
Isoselenocyanates versus Isothiocyanates and Isocyanates Open
Alkyl and aryl isoselenocyanates are well known intermediates in the synthesis of various organoselenium compounds, but the knowledge of the physicochemical properties of simple unsaturated derivatives is still fragmentary. Vinyl-, 2-prope…
View article: The Least Stable Isomer of BN Naphthalene: Toward Predictive Trends for the Optoelectronic Properties of BN Acenes
The Least Stable Isomer of BN Naphthalene: Toward Predictive Trends for the Optoelectronic Properties of BN Acenes Open
The least stable isomer of the parental BN naphthalene series has been synthesized in a simple four-step sequence. Its experimental electronic structure characterization via UV-PES, cyclic voltammetry, and UV-vis spectroscopy in direct com…
View article: CCDC 1427018: Experimental Crystal Structure Determination
CCDC 1427018: Experimental Crystal Structure Determination Open
An entry from the Cambridge Structural Database, the world’s repository for small molecule crystal structures. The entry contains experimental data from a crystal diffraction study. The deposited dataset for this entry is freely available …
View article: CCDC 1427019: Experimental Crystal Structure Determination
CCDC 1427019: Experimental Crystal Structure Determination Open
An entry from the Cambridge Structural Database, the world’s repository for small molecule crystal structures. The entry contains experimental data from a crystal diffraction study. The deposited dataset for this entry is freely available …