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Thermodynamic Stabillity of Hydrogen-Bonded Systems in Polar and Nonpolar Environments
(JOHN WILEY & SONS INC, 2010)
The thermodynamic properties of a selected set of benchmark hydrogen-bonded systems (acetic acid dimer and the complexes of acetic acid with acetamide and methanol) was studied with the goal of obtaining detailed information ...
Solvent effects on the electronic absorption spectrum of camphor using continuum, discrete or explicit approaches
(ELSEVIER SCIENCE BV, 2010)
We address the effect of solvation on the lowest electronic excitation energy of camphor. The solvents considered represent a large variation in-solvent polarity. We consider three conceptually different ways of accounting ...
The study of redox reactions on the basis of conceptual DFT principles: EEM and vertical quantities
(AMER CHEMICAL SOC, 2008)
In this article, two new approaches are introduced which describe redox reactions through descriptors defined within the field of conceptual density functional theory (DFT). One approach starts with the grand canonical ...
Betanidin pKa prediction using DFT methods
(American Chemical Society, 2020-06)
Betalains can be used in food, drugs, and cosmetic industries and have shown their bioactive potential. These properties are strongly influenced by pH and other physicochemical conditions. The pKa values for the polyprotic ...
Betanidin p KaPrediction Using DFT Methods
(American Chemical Society, 2020-06)
Betalains can be used in food, drugs, and cosmetic industries and have shown their bioactive potential. These properties are strongly influenced by pH and other physicochemical conditions. The pKa values for the polyprotic ...
Atomically-detailed folding simulation of the B domain of staphylococcal protein A from random structures
(National Academy of Sciences, 2003-09)
The conformational space of the 10–55 fragment of the B-domain of staphylococcal protein A has been investigated by using the electrostatically driven Monte Carlo (EDMC) method. The ECEPP/3 (empirical conformational energy ...
Computational chemical analysis of unconjugated bilirubin anions and insights into pKa values clarification
(American Institute of Physics, 2013-11)
The pKa, the negative logarithm of the acid dissociation equilibrium constant, of the carboxylic acid groups of unconjugated bilirubin in water is a discussed issue because there are quite different experimental values ...
Examining the compatibility of collagen and a polythiophene derivative for the preparation of bioactive platforms
(Royal Society of Chemistry, 2015)
Fundamental characteristics of bioactive platforms based on biocomposites of poly(3,4-ethylenedioxythiophene) (PEDOT) and collagen, named P(EDOT:CLG), have been examined using an experimental-computational approach. The ...
Termodinâmica de solvatação : implicações, aplicações e generalizações
(Universidade Federal de PernambucoUFPEBrasilPrograma de Pos Graduacao em Quimica, 2019)