In this study the interaction of cis-PtCl2(NH3)2 complex and graphene were investigated with MPW1PW91method in gas and solvent phases. The solvent effect was examined by the self-consistent reaction fieldtheory (SCRF) based on Polarizable Continuum Model (PCM). The selected solvents were chloroform,chlorobenzene, bromoethane, dimethyldisulfide, and dichloroethane. The solvent ...

We present a general analytic method for understanding how specific motions of a classical bath influence the dynamics of quantum mechanical observables in mixed quantum/classical molecular dynamics simulations. We apply our method and develop expressions for the special case of quantum solvation, allowing us to examine how specific classical solvent motions couple to the equilibrium energy flu...

Flavanone was synthesized through the Claisen–Schmidt condensation between benzaldehyde and acetophenone and subsequent intramolecular Michael addition over aminopropyl-functionalized SBA-15 materials. The catalysts with well-ordered hexagonally arranged mesopores were synthesized by one-pot co-condensation of tetraethoxysilane and aminopropyltriethoxysilane using amphiphilic block copolymer as...

This article describes the collisional dynamics (CD) method adapted for molecules with geometrical constraints within a description using Cartesian coordinates for the atoms. In the CD method, stochastic collisions with virtual particles are included in usual molecular dynamics simulations to couple the considered polymer molecule to a solvent. The actual presence of the solvent is not explicit...

Lifetime distribution analysis were performed to study the influence of Leu configuration in position 5 on changes of the peptide chain of cyclic analogues of enkephalins containing a fluorescence donor and acceptor in different solvents. The configuration change of Leu5 in all the analogues of enkephalins studied which contain donor-acceptor pairs has no apparent influence on Trp lifetime dist...

When a new technology is launched, its diffusion becomes an issue of importance. There are various stakeholders that influence diffusion. The question that remains to be determined is their identification and roles. In this paper we outline how the strategies pursued by the government acting as the key stakeholder affected the diffusion of the technology. We base our analysis on a theoretical f...

Employing the Japan-U.S. international survey, this study analyzed the cause of rising perception of the widening income gap in Japan. Between these two countries, their distinct value judgments on the substance of gap influence their recognition. Japanese have negative perception of the income gap caused by talent, academic background or luck; it seems relatively weak in the U.S. A large porti...

A hybrid model, combining influence diagrams and a multicriteria method, is presented in order to assist with the decision making process about which questions would be more attractive to the definition of the diagnosis of Alzheimer’s disease, considering the stages of Clinical Dementia Rating. The modeling and evaluation processes were carried out through a battery of standardized assessments ...