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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 ...

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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 ...

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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 ...

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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, ...

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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 ...

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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 ...

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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, ...

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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 ...

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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 ...

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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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