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41 Newest Publications in molecular engineering


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Determination of Lennard-Jones interaction parameters using a new procedure

05-Jul-2005 | F. Cuadros, I. Cachadiña, W. Ahumada, Molecular Engineering, 2005

For theoretical and chemical engineering applications, accurate and, if possible, simple models of molecular interactions are needed. We have recently proposed a new procedure for determining Lennard-Jones interaction parameters for fluids, forcing agreement between the values of the pressure ...


Molecular modelling of the photoconduction mechanism by charged solitons intrans-polyacetylene: I

05-Jul-2005 | Patricia Pérez, Renato Contreras, Molecular Engineering, 2005

It is possible to rationalize the different steps involved in the photoconductivity observed intrans-polyacetylene (t-PA) in terms of a simple chemical model. The interchain electron transfer (IET) and the intrachain polaron capture by neutral solitons proposed by Orensteinat al. may be ...


Acid-base equilibria of air-water monolayers ofN-hexadecyl-8-hydroxy-2-quinolinecarboxamide

05-Jul-2005 | Jianming Ouyang, Zihou Tai, Wenxia Tang, Molecular Engineering, 2005

The surface pressure-area (p-A) isotherms ofN-hexadecyl-8-hydroxy-2-quinolinecarboxamide (HHQ) monolayers at an air-water interface on subphases with different pH values were investigated. The monolayer of HHQ was expanded and unstable on acidic subphases, while it was condensed and stable on ...


Modelling of H2 antagonists and tridimensional modelling of H2 receptor interactions. Part 2

05-Jul-2005 | C. Olea-Azar, J. Parra-Mouchet, G. G. Lunt, Molecular Engineering, 2005

The interactions between the H2 antagonists cimetidine, ranitidine and famotidine with a basic molecular model for the histamine H2 receptor have been analyzed. The calculated potential energies of the antagonist-H2 receptor complexes follow an order consistent with the published binding data, ...


Paramagnetic spin catalysis of a radical recombination reaction

05-Jul-2005 | Boris F. Minaev, Molecular Engineering, 2005

Recombination of the triplet state radical pair consisting of two hydrogen atoms catalysed by molecular oxygen is considered as a simulating example of a paramagnetic-exchange catalytic process. Intermolecular exchange interaction in the collision complex between the H2 and O2 molecules is ...


A basic molecular model for the H2 histamine receptor. Part 1

05-Jul-2005 | C. Olea-Azar, J. Parra-Mouchet, Bruce K. Cassels, G. Lunt, Molecular Engineering, 2005

A 3D model of the canine H2 receptor was built and analysed. This model was constructed using primary sequence comparisons and three-dimensional homology building with bacteriorhodopsin serving as a template. The energy analysis of the interaction between the N3H+ form and the N1H+ form of ...


Molecular assemblies of diazafluorenone Schiff-base amphiphiles. III.13C NMR investigations of reversed micelles in deuteriochloroform

05-Jul-2005 | Xiangping Qian, Zihou Tai, Hongzhe Sun, Molecular Engineering, 2005

13C NMR investigations of a nonionic amphiphile of diazafluorenone Schiff base with an alkyl chain length of C14 (DAFSB-C14) in deuteriochloroform (CDCl3) indicate the formation of small reversed micellar aggregates. From the observed13C chemical shifts as functions of amphiphile concentration, ...


Nature of electronic transitions inN-phenyl-1,8-naphthalimide and some of its derivatives

05-Jul-2005 | V. g. Mitina, V. V. Ivanov, O. A. Ponomarev, L. A. Sleta, V. M. Shershukov, Molecular Engineering, 2005

The characteristics of the excited states ofN-phenyl-1,8-naphthalimide and some of its derivatives have been estimated by the PPP-CI technique. Charge transfer transitions are present together with localized transitions on the benzene and naphthalene fragments, in the electronic absorption ...


Electronic structures of donor-acceptor polymers based on polythiophene, polyfuran and polypyrrole

05-Jul-2005 | A. K. Bakhshi, Yoichi Yamaguchi, Hiroki Ago, Tokio Yamabe, Molecular Engineering, 2005

Theoretical results on the geometric and electronic structures of some donor-acceptor polymers based on polythiophene (X=S), polyfuran (X=O) and polypyrrole (X=NH) were obtained, using a one-dimensional tight-binding self-consistent field crystal-orbital (SCF-CO) method at the MNDO-AM1 level of ...


Quantum-chemical Structure-Activity Relationships in carbamate insecticides

03-Mar-2005 | Juan S. Gomez-Jeria, Mario Ojeda-Vergara, Carlos Donoso-Espinoza, Molecular Engineering, 2005

A non-empirical Quantitative Structure-Activity Relationship (QSAR) method is employed to analyze the reversible complex formation during the reaction of phenyl-N-methylcarbamates with the enzyme acetylcholinesterase. No common equation for theortho, meta andpara-substituted molecules could be ...


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