A conformational analysis of the TBBA molecule has been performed using a quantic semi-empirical method : PCILO. The results allow us to define the low energy zones and to deduce the most stable conformations of the TBBA molecule. The respective contributions of aromatic core and terminal chains to the variations of the molecular area is discussed.L'analyse conformationnelle de la molécule de TBBA a été effectuée à l'aide de la méthode PCILO. Les résultats ont permis de définir les zones de basse énergie et d'en déduire les conformations les plus stables du TBBA. Le rôle respectif du cœur et des chaines dans les variations des sections moléculaires est discuté
This dataset contains the BMK/6-31G(d,p) structures of possible conformers for TBAQ and TCAQ and the...
Author Institution: Department of Chemistry, Purdue University, West Lafayette, IN 47907Preliminary ...
<p>We describe an experimental and quantum chemical study for the accurate determination of the conf...
A conformational analysis of the TBBA molecule has been performed using a quantic semi-empirical met...
A conformational analysis of the TBBA molecule has been performed using a quantic semi-empirical met...
The relative temperature dependence of several DMR splittings in the smectic C, smectic A and nemati...
The relative temperature dependence of several DMR splittings in the smectic C, smectic A and nemati...
The relative temperature dependence of several DMR splittings in the smectic C, smectic A and nemati...
Empirical calculations of intermolecular energy were performed on two TBBA molecules in order to det...
Les molécules de cristaux liquides ont été souvent assimilées à des objets rigides. Des expériences ...
The work in this thesis mainly focuses on the assessment of density functional methods for computing...
Ab initio methods were utilized in a gas-phase systematic conformational search of bilirubin conform...
Preferred conformations of the backbone and side-chain of the amino acids, norvaline, leucine, pheny...
Methods of theoretical chemistry are used to characterize the molecular structure and some reactivi...
In order to specify the possibilities of internal rotations in the para-azoxy-anisole molecule, a th...
This dataset contains the BMK/6-31G(d,p) structures of possible conformers for TBAQ and TCAQ and the...
Author Institution: Department of Chemistry, Purdue University, West Lafayette, IN 47907Preliminary ...
<p>We describe an experimental and quantum chemical study for the accurate determination of the conf...
A conformational analysis of the TBBA molecule has been performed using a quantic semi-empirical met...
A conformational analysis of the TBBA molecule has been performed using a quantic semi-empirical met...
The relative temperature dependence of several DMR splittings in the smectic C, smectic A and nemati...
The relative temperature dependence of several DMR splittings in the smectic C, smectic A and nemati...
The relative temperature dependence of several DMR splittings in the smectic C, smectic A and nemati...
Empirical calculations of intermolecular energy were performed on two TBBA molecules in order to det...
Les molécules de cristaux liquides ont été souvent assimilées à des objets rigides. Des expériences ...
The work in this thesis mainly focuses on the assessment of density functional methods for computing...
Ab initio methods were utilized in a gas-phase systematic conformational search of bilirubin conform...
Preferred conformations of the backbone and side-chain of the amino acids, norvaline, leucine, pheny...
Methods of theoretical chemistry are used to characterize the molecular structure and some reactivi...
In order to specify the possibilities of internal rotations in the para-azoxy-anisole molecule, a th...
This dataset contains the BMK/6-31G(d,p) structures of possible conformers for TBAQ and TCAQ and the...
Author Institution: Department of Chemistry, Purdue University, West Lafayette, IN 47907Preliminary ...
<p>We describe an experimental and quantum chemical study for the accurate determination of the conf...