10 documents found, page 1 of 1
Reduced Chitosan as a Strategy for Removing Copper Ions from Water
Matias, Pedro M. C.; Sousa, Joana F. M.; Bernardino, Eva F.; Vareda, João P.; Durães, Luisa; Abreu, Paulo E.; Marques, Jorge M. C.Toxic heavy metals are priority pollutants in wastewater, commonly present in dangerous concentrations in many places across the globe. Although in trace quantities copper is a heavy metal essential to human life, in excess it causes various diseases, whereby its removal from wastewater is a necessity. Among several reported materials, chitosan is a highly abundant, non-toxic, low-cost, biodegradable polymer, c...
Thermodynamic Signatures of Structural Transitions and Dissociation of Charged ...
Prudente, Frederico V.; Marques, Jorge M. C.Computational simulation of colloidal systems make use of empirical interaction potentials that are founded in well-established theory. In this work, we have performed parallel tempering Monte Carlo (PTMC) simulations to calculate heat capacity and to assess structural transitions, which may occur in charged colloidal clusters whose effective interactions are described by a sum of pair potentials with attractiv...
Intermolecular Forces: From Atoms and Molecules to Nanostructures
Marques, Jorge M. C.; Prudente, Frederico V.; Pirani, FernandoIntermolecular forces, determined by the critical balance of interacting components having physical and chemical natures, control most of the static and dynamic properties of matter such as their existence in solid, liquid and gaseous phases, with their relative stability, and their chemical reactivity [...].
Editorial: Application of Optimization Algorithms in Chemistry
Marques, Jorge M. C.; Martínez-Núñez, Emilio; Hase, William L.
Molecular Dynamics Insights for Screening the Ability of Polymers to Remove Pes...
Estrada, F. G. A.; Marques, Jorge M. C.; Valente, Artur José MonteiroThe use of pesticides in agriculture is known to have environmental impacts, namely it leads to underground and spring water contamination. Thus, it turns out that nowadays general-endeavor towards the sustainability of farmer production requires novel strategies to capture pesticides from water and soils. We propose a methodology based on molecular dynamics simulations to identify polymers that are potentially...
Direct fit of spectroscopic data of diatomic molecules by using genetic algorit...
Prudente, Frederico Vasconcellos; Almeida, Marcos M.; Fellows, Carlos E.; Marques, Jorge M. C.; Pereira, Francisco B.; Prudente, Frederico VasconcellosTexto completo: acesso restrito. p. 1-8; Submitted by Edileide Reis (leyde-landy@hotmail.com) on 2014-02-17T13:46:17Z No. of bitstreams: 1 Frederico V Prudente.pdf: 219657 bytes, checksum: 0b10e04f05f4964da1ff015a7fa9c60e (MD5); Approved for entry into archive by Alda Lima da Silva (sivalda@ufba.br) on 2014-02-21T18:49:43Z (GMT) No. of bitstreams: 1 Frederico V Prudente.pdf: 219657 bytes, checksum: 0b10e04f05f4...
Time-dependent wave packet calculation of the LiH + H reactive scattering on a ...
Prudente, Frederico Vasconcellos; Marques, Jorge M. C.; Maniero, Angelo M.; Prudente, Frederico Vasconcellos; Marques, Jorge M. C.; Maniero, Angelo M.Texto completo: acesso restrito. p. 18–22; Submitted by Suelen Reis (suziy.ellen@gmail.com) on 2013-10-11T11:45:45Z No. of bitstreams: 1 1-s2.0-S000926140900445X-main.pdf: 308050 bytes, checksum: bc8d7504cf56efb73f9b196e1104428c (MD5); Approved for entry into archive by Rodrigo Meirelles (rodrigomei@ufba.br) on 2013-11-19T19:59:35Z (GMT) No. of bitstreams: 1 1-s2.0-S000926140900445X-main.pdf: 308050 bytes, chec...
Intermolecular potentials for simulations of collisions of SiNCS+ and (CH3)2SiN...
José Nogueira, Juan; Sánchez-Coronilla, Antonio; Marques, Jorge M. C.; Hase, William L.; Martínez-Núñez, Emilio; Vázquez, Saulo A.Analytical potential energy functions were developed for interactions of SiNCS+ and (CH3)2SiNCS+ ions with perfluorinated self-assembled monolayer (F-SAM) surfaces. Two model compounds were used to represent an F-SAM: CF4 and nine chains of perfluorobutane forming a miniSAM structure. Density functional theory plus dispersion (DFT-D) calculations were carried out to compute intermolecular potential energy curve...
Time dependent wave packet study of the electronically non-adiabatic Cl+H2 reac...
Prudente, Frederico Vasconcellos; Riganelli, Antonio; Marques, Jorge M. C.; Prudente, Frederico Vasconcellos; Riganelli, Antonio; Marques, Jorge M. C.p.2354–2359; Submitted by Ana Valéria de Jesus Moura (anavaleria_131@hotmail.com) on 2011-12-16T12:41:02Z No. of bitstreams: 1 b301010d.pdf: 182624 bytes, checksum: 0ddb306ac128ca36cd0c1ba926e870bd (MD5); Made available in DSpace on 2011-12-16T12:41:02Z (GMT). No. of bitstreams: 1 b301010d.pdf: 182624 bytes, checksum: 0ddb306ac128ca36cd0c1ba926e870bd (MD5) Previous issue date: 2003; We report a time dependent w...
O método das trajectórias clássicas: colisões coplanares do tipo A+BC
Marques, Jorge M. C.; Riganelli, Antonio; Varandas, António J. C.The general methodology of classical trajectories as applied to elementary chemical reactions of the A+BC type is presented. The goal is to elucidate students about the main theoretical features and potentialities in applying this versatile method to calculate the dynamical properties of reactive systems. Only the methodology for two-dimensional (2D) case is described, from which the general theory for 3D follo...