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Modelling polymers with side chains: MEH-PPV and P3HT
(2013-04-01)
Modelling polymers with side chains is always a challenge once the degrees of freedom are very high. In this study, we present a successful methodology to model poly[2-methoxy-5-(2′-ethyl-hexyloxy)-p-phenylenevinylene] ...
An analytic ring closure condition for geometrical algorithm to search the conformational space
(Elsevier Science, 2000-07-24)
The recently reported geometrical algorithm to search the conformational space (GASCOS) scans conformational space exhaustively using an internal coordinate tree search. Using only geometrical operations and a set of ...
Pyrrolizidine alkaloids necine bases: II. Conformational analysis of free bases
(John Wiley & Sons IncNew YorkEUA, 1998)
Partially relaxed ring closure conditions for geometrical algorithm to search the conformational space for minimum energy conformations
(Elsevier Science, 2001-02-28)
We have reported a systematic search method, GASCOS, for open chain compounds. An extension to cyclic structures was recently reported. In this paper, we propose a more complete range of tolerance for some of the bond ...
Experimental and theoretical investigation of molecular structure and conformation of the 4-isopropylthioxanthone
(Elsevier BVAmsterdam, 2011-08)
In this study, the molecular structure and conformational analyses of the 4-isopropylthioxanthone (4-ITX) are reported according to experimental and theoretical results. The compound crystallizes in the centrosymmetric ...
Conformal structures and twistors in the paravector model of spacetime
(World Scientific Publ Co Pte Ltd, 2007-06-01)
Some properties of the Clifford algebras Cl-3,Cl-0, Cl-1,Cl-3, Cl-4,Cl-1 similar or equal to C circle times Cl-1,Cl-3 and Cl-2,Cl-4 are presented, and three isomorphisms between the Dirac-Clifford algebra C circle times ...
Conformal structures and twistors in the paravector model of spacetime
(World Scientific Publ Co Pte Ltd, 2007-06-01)
Some properties of the Clifford algebras Cl-3,Cl-0, Cl-1,Cl-3, Cl-4,Cl-1 similar or equal to C circle times Cl-1,Cl-3 and Cl-2,Cl-4 are presented, and three isomorphisms between the Dirac-Clifford algebra C circle times ...
Vaisman solvmanifolds and relations with other geometric structures
(International Press Boston, 2020-02)
We characterize unimodular solvable Lie algebras with Vaisman structures in terms of Kahler flat Lie algebras equipped with a suitable derivation. Using this characterization we obtain algebraic restrictions for the existence ...
The interaction between individuals and information systems: Organizations and individuals on the same side
(2009)
This article presents the results of a research project aimed at understanding under what circumstances the social construction process of information systems (IS) in the banking sector in Brazil takes place. It presents ...