Liste des Publications[ Laboratoire de chimie Théorique et de Spectroscopie Moléculaire (LCTSM)]

Elimination of thiophenic compounds by cycloaddition with ethylene for an efficient purification of fuels: a dft study

Article, Ajoutée le 02/02/2021 16:24

Using DFT calculations, we have investigated the cycloaddition of thiophene with ethylene, followed by desulfurization of the produced heterobicyclic molecules at 373 K. The whole reaction process has been modeled in three steps: (i) the molecule a [...]

KANHOUNNON G. WILFRIED [1], RICHARD FRÉDERICK [2], KPOTIN ASSONGBA GASTON [3], KOUDJINA FRANÇOIS [4], KUEVI URBAIN AMAH [5], ATOHOUN B. C. A. R. [6],

Quantum mechanistic study of furan and 2-methylfuran hydrodeoxygenation on molybdenum and tungsten sulfide clusters

Article, Ajoutée le 02/02/2021 12:24

One of the possibilities of limiting carbon dioxide emissions is to use pyrolysis oils from biomass. However, their very high oxygen content confers to these oils a chemical instability and a high viscosity. Among the oxygen-containing compounds pr [...]

KANHOUNNON G. WILFRIED [1], KUEVI URBAIN AMAH [1], KPOTIN ASSONGBA GASTON [3], KOUDJINA SIMPLICE [4],

A dft analysis of the relationships between electronic structure and human κ, δ and μ opioid receptor binding affinity in a series of diphenethylamines.

Article, Ajoutée le 02/02/2021 12:24

An analysis of the relationships between electronic structure and mu, delta and kappa receptor binding affinity in a set of diphenethylamines was carried our using the Klopman-Peradejordi-Gómez method. Statistically significant results were obtaine [...]

GOMEZ-JERIA JUAN SEBASTIAN [1], ARDILES CARLOS EDUARDO SOLOAGA [2], KPOTIN ASSONGBA GASTON [3],

Theoretical study of relation between electronic structure and antiplasmodial activity of chalcone derivatives

Article, Ajoutée le 02/02/2021 10:40

Malaria is a parasitic disease that is widespread in the world and endemic to intertropical zones. According to World Health Organization, Africa is the most affected by malaria, especially in its sub-Saharan zone. Important work has been done on mal [...]

ANATOVI WILFRIED [1], KPOTIN ASSONGBA GASTON [2], KPOTA-HOUNGUE M. T. ALICE [3], KUEVI URBAIN AMAH [4], ATOHOUN YACOLÈ GUY SYLVAIN [5],

A first principle evaluation of the adsorption mechanism and stability of volatile organic compounds into nay zeolite

Article, Ajoutée le 29/01/2021 14:32

Removal of volatile organic compounds (VOCs) from indoor or outdoor environments is an urgent challenge for the protection of human populations. Inorganic sorbents such as zeolites are a promising solution to tackle this issue. Using dispersion c [...]

HESSOU ETIENNE P. [1], JABRAHOUI HICHAM [2], KPOTA HOUNGUE MAHOUGBE TATA ALICE [3], MENSAH JEAN-BAPTISTE [4], MARIACHIARA PASTORE [5], BADAWI MICHAEL [6],

Quantum chemical studies of some hydrazone derivatives

Article, Ajoutée le 29/01/2021 14:21

By the functional B3LYP and M05-2X of DFT and in two bases set, more and more extended (6-311G and 6-311G (d, p)), theoretical study of antioxidant properties of four hydrazones was carried out. The calculations made concern the geometrical, spect [...]

KPOTA HOUNGUE MAHOUGBE TATA ALICE [1], N’BOUKE MAURICE [2], ATCHADE BARDIEU [3], CHABI DOCO RODRIGUE [4], KUEVI URBAIN A. [5], KPOTIN GASTON A. [6], KPOVIESSI SALOMÉ S. D. [7], ATOHOUN YACOLE GUY S. [8], BADAWI MICHAEL [9], MENSAH JEAN-BAPTISTE [10],

Quantum-chemical study of the coordination of some biguanides and their ndeprotonated derivatives

Article, Ajoutée le 27/01/2021 15:52

The biguanides [HN=C(NR1R2)-NH-C(NR3R4)= NH] constitute an important family of molecules used as drugs in the treatment of diabetes. The five nitrogen atoms are potential coordination sites since they each carry a free electron pair. In the state o [...]

AÏDOTE FRANÇOIS [1], KUEVI URBAIN [2], KPOTIN ASSONGBA GASTON [3], KPOTA HOUNGUE MAHOUGBE TATA ALICE [4], ATOHOUN GUY SYLVAIN [5], MENSAH JEAN-BAPTISTE [6],

Publications par entité

  • Centre de Formation et de Recherche en matière de Population (CEFORP) (21)
  • Centre Interfacultaire de Formation et de Recherche en Environnement pour le Développement Durable (CIFRED) (43)
  • Chaire Internationale en Physique Mathématique et Applications (CIPMA-Chaire UNESCO) (45)
  • Ecole Doctorale Pluridisciplinaire <<Espaces, Culture et Développement>> (0)
  • Ecole Nationale d'Administration et de Magistrature (ENAM) (73)
  • Ecole Nationle d'Economie Appliquée et de Management (88)
  • Ecole Normale Supérieure (35)
  • Ecole Polytechnique d'Abomey-Calavi (EPAC) (1126)
  • Faculté de droit et de Science Politique (FADESP) (113)
  • Faculté des Lettres et Sciences Humaines (FLASH) (1378)
  • Faculté des Lettres, Langues, Arts et Communications (FLLAC) (0)
  • Faculté des Sciences Agronomiques (1943)
  • Faculté des Sciences de la Santé (FSS) (2334)
  • Faculté des Sciences Economiques et de Gestion (FASEG) (191)
  • Faculté des Sciences et Techniques (FAST) (1082)
  • Faculté des Sciences Humaines et Sociales (FASHS) (70)
  • Institut de Formation et de Recherche en Informatique (IFRI) (76)
  • Institut de Géographie de l'Aménagement du territoire et de l'Environnement (IGATE) (0)
  • Institut de Mathématiques et de Sciences Physiques (IMSP) (124)
  • Institut National de l'Eau (INE) (28)
  • INSTITUT NATIONAL DE LA JEUNESSE DE L’EDUCATION PHYSIQUE ET SPORT(INJEPS) (241)
  • Institut National des Métiers d'Art d'Archéologie et de la Culture (INMAAC) (11)
  • Institut National Médico Sanitaire ( INMeS) (0)
  • Institut Régional de Santé Publique (IRSP) (84)

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