| 1-octanol/water partition coefficients of n-alkanes from molecular simulations of absolute solvation free energies NM Garrido, AJ Queimada, M Jorge, EA Macedo, IG Economou Journal of Chemical Theory and Computation 5 (9), 2436-2446, 2009 | 138 | 2009 |
| Effect of the integration method on the accuracy and computational efficiency of free energy calculations using thermodynamic integration M Jorge, NM Garrido, AJ Queimada, IG Economou, EA Macedo Journal of Chemical Theory and Computation 6 (4), 1018-1027, 2010 | 85 | 2010 |
| Prediction of the n‐hexane/water and 1‐octanol/water partition coefficients for environmentally relevant compounds using molecular simulation NM Garrido, IG Economou, AJ Queimada, M Jorge, EA Macedo AIChE Journal 58 (6), 1929-1938, 2012 | 51 | 2012 |
| Using molecular simulation to predict solute solvation and partition coefficients in solvents of different polarity NM Garrido, M Jorge, AJ Queimada, EA Macedo, IG Economou Physical Chemistry Chemical Physics 13 (20), 9155-9164, 2011 | 36 | 2011 |
| Development of a united-atom force field for 1-ethyl-3-methylimidazolium tetracyanoborate ionic liquid T Koller, J Ramos, NM Garrido, AP Fröba, IG Economou Molecular Physics 110 (11-12), 1115-1126, 2012 | 32 | 2012 |
| Predicting hydration Gibbs energies of alkyl-aromatics using molecular simulation: a comparison of current force fields and the development of a new parameter set for accurate … NM Garrido, M Jorge, AJ Queimada, JRB Gomes, IG Economou, ... Physical Chemistry Chemical Physics 13 (38), 17384-17394, 2011 | 28 | 2011 |
| Modelling of phase equilibria of glycol ethers mixtures using an association model NM Garrido, GK Folas, GM Kontogeorgis Fluid Phase Equilibria 273 (1-2), 11-20, 2008 | 23 | 2008 |
| Molecular simulation of absolute hydration Gibbs energies of polar compounds NM Garrido, AJ Queimada, M Jorge, IG Economou, EA Macedo Fluid Phase Equilibria 296 (2), 110-115, 2010 | 20 | 2010 |
| Molecular simulation of the hydration Gibbs energy of barbiturates NM Garrido, M Jorge, AJ Queimada, IG Economou, EA Macedo Fluid Phase Equilibria 289 (2), 148-155, 2010 | 20 | 2010 |
| Predicting hydrophobic solvation by molecular simulation: 1. Testing united‐atom alkane models M Jorge, NM Garrido, CJV Simões, CG Silva, RMM Brito Journal of computational chemistry 38 (6), 346-358, 2017 | 13 | 2017 |
| Prediction of microscopic structure and physical properties of complex fluid mixtures based on molecular simulation IG Economou, NM Garrido, ZA Makrodimitri Fluid Phase Equilibria 296 (2), 125-132, 2010 | 13 | 2010 |
| A-UNIFAC modelling of binary and multicomponent phase equilibria of fatty esters+ water+ methanol+ glycerol NM Garrido, O Ferreira, R Lugo, JC Hemptinne, EA Macedo, SB Bottini VIII Iberoamerican Conference on Phase Equilibria and Fluid Properties for …, 2009 | 3 | 2009 |
| Development of the TraPPE-CG force field JI Siepmann, KA Maerzke, NMF Garrido, IG Economou ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY 241, 2011 | | 2011 |
| Erratum to “Prediction of microscopic structure and physical properties of complex fluid mixtures based on molecular simulation”[Fluid Phase Equilibria. 296 (2010) 125–132] IG Economou, NM Garrido, ZA Makrodimitri Fluid Phase Equilibria 2 (299), 304, 2010 | | 2010 |
| Molecular Simulation of the Hydration Free Energies of Substituted Barbiturates NM Garrido, M Jorge, AJ Queimada, IG Economou, ME Macedo 24th European Symposium on Applied Thermodynamics, 2009 | | 2009 |
| Molecular simulation of absolute hydration free energies of polar compounds NM Garrido, AJ Queimada, M Jorge, IG Economou, ME Macedo VIII Iberoamerican Conference on Phase Equilibra and Fluid Properties for …, 2009 | | 2009 |
| Predicting the hydration free energy of psychotropic drugs from molecular simulation NM Garrido, AJ Queimada, M Jorge, IG Economou, ME Macedo VIII Iberoamerican Conference on Phase Equilibra and Fluid Properties for …, 2009 | | 2009 |
| Phase equilibria of cyclic, straight chain and aromatic dicarboxylic acids AJ Queimada, NM Garrido, ME Macedo VIII Iberoamerican Conference on Phase Equilibra and Fluid Properties for …, 2009 | | 2009 |
Ioannis G. EconomouExecutive Associate Dean and Professor of Chemical Engineering, Texas A&M University at Qatar, DohaEmail confirmado em qatar.tamu.edu
