Access the full text.
Sign up today, get DeepDyve free for 14 days.
Fernando Cruz, J. Lopes, J. Calado (2006)
Molecular dynamics simulations of molten calcium hydroxyapatiteFluid Phase Equilibria, 241
Fernando Cruz, J. Lopes, J. Calado (2006)
Molecular dynamics study of the thermodynamic properties of calcium apatites. 2. Monoclinic phases.The journal of physical chemistry. B, 110 9
J. Lopes, A. Pádua, L. Rebelo, J. Bigeleisen (2003)
Calculation of vapor pressure isotope effects in the rare gases and their mixtures using an integral equation theoryJournal of Chemical Physics, 118
J. Lopes, A. Pádua (2006)
Molecular force field for ionic liquids III: imidazolium, pyridinium, and phosphonium cations; chloride, bromide, and dicyanamide anions.The journal of physical chemistry. B, 110 39
J. Lopes, A. Pádua (2006)
Nanostructural organization in ionic liquids.The journal of physical chemistry. B, 110 7
Z. Bacsik, J. Lopes, M. Gomes, G. Jancsó, J. Mink, A. Pádua (2002)
Solubility isotope effects in aqueous solutions of methaneJournal of Chemical Physics, 116
P. Paulo, J. Lopes, S. Costa (2007)
Molecular dynamics simulations of charged dendrimers: low-to-intermediate half-generation PAMAMs.The journal of physical chemistry. B, 111 36
J. Lopes, D. Tildesley (2000)
Three-phase osmotic equilibria using the Gibbs ensemble simulation methodMolecular Physics, 98
J. Lopes (1999)
Phase equilibra in binary Lennard-Jones mixtures: phase diagram simulationMolecular Physics, 96
J. Lopes, A. Pádua (2006)
Using spectroscopic data on imidazolium cation conformations to test a molecular force field for ionic liquids.The journal of physical chemistry. B, 110 14
J. Lopes, A. Pádua, J. Deschamps (2003)
Modeling ionic liquids of the 1-alkyl-3-methylimidazolium family using an all-atom force field, 901
J. Lopes (2002)
Microphase separation in mixtures of Lennard-Jones particlesPhysical Chemistry Chemical Physics, 4
J. Lopes, A. Pádua (2004)
Molecular Force Field for Ionic Liquids Composed of Triflate or Bistriflylimide AnionsJournal of Physical Chemistry B, 108
J. Lopes, D. Tildesley (1997)
Multiphase equilibria using the Gibbs ensemble Monte Carlo methodMolecular Physics, 92
Fernando Cruz, J. Lopes, J. Calado, M. Piedade (2005)
A molecular dynamics study of the thermodynamic properties of calcium apatites. 1. Hexagonal phases.The journal of physical chemistry. B, 109 51
J. Calado, J. Lopes (1999)
The building-up of phase diagramsPure and Applied Chemistry, 71
J. Lopes (2004)
On the classification and representation of ternary phase diagrams: The yin and yang of a T–x approachPhysical Chemistry Chemical Physics, 6
Rui Santos, Carlos Bernardes, H. Diogo, M. Piedade, J. Lopes, M. Piedade (2006)
Energetics of the thermal dimerization of acenaphthylene to heptacyclene.The journal of physical chemistry. A, 110 6
José Lopes, P. Couto, M. Piedade (2006)
An all-atom force field for metallocenes.The journal of physical chemistry. A, 110 51
J. Lopes, Johnny and, A. Pádua (2004)
Modeling Ionic Liquids Using a Systematic All-Atom Force FieldJournal of Physical Chemistry B, 108
[This communication describes the scientific research work of the author at Centro de Química Estrutural, Instituto Superior Técnico, between 1996 and 2006, in the area of computational methods applied within the framework of statistical mechanics. The first simulation methods to be introduced are those based on Monte Carlo algorithms, namely the extended version of the Gibbs Ensemble Monte Carlo (GEMC) method. Several examples of the application of the method to the study of fluid phase equilibria in model systems are discussed. The rest of the communication is dedicated to Molecular Dynamics techniques and their application to the study of molecular systems. The case of ionic liquids, a class of compounds that attracted in recent years a lot of attention from the scientific and technological communities, is particularly addressed. The diversity of the molecular systems that were studied using computer simulations (and that can be described as the molecular portfolio of the author) is a measure of the growing importance of these methods at the forefront of scientific research]
Published: Jan 1, 2007
Keywords: Computational Chemistry; Statistical Mechanics; Monte Carlo; Molecular Dynamics
Read and print from thousands of top scholarly journals.
Already have an account? Log in
Bookmark this article. You can see your Bookmarks on your DeepDyve Library.
To save an article, log in first, or sign up for a DeepDyve account if you don’t already have one.
Copy and paste the desired citation format or use the link below to download a file formatted for EndNote
Access the full text.
Sign up today, get DeepDyve free for 14 days.
All DeepDyve websites use cookies to improve your online experience. They were placed on your computer when you launched this website. You can change your cookie settings through your browser.