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2024

Tóth Ugyonka, Helga and Hantal, Gyöergy and Szilágyi, István and Idrissi, Abdenacer and Jorge, Miguel and Jedlovszky, Pál (2024) Spatial organization of the ions at the free surface of imidazolium-based ionic liquids. Journal of Colloid and Interface Science, 676. pp. 989-1000. ISSN 0021-9797

Tóth Ugyonka, Helga and Hantal, György and Szilágyi, István and Idrissi, Abdenacer and Jorge, Miguel and Jedlovszky, Pál (2024) Single particle dynamics at the free surface of imidazolium-based ionic liquids. Journal of Physical Chemistry B, 676. ISSN 1520-6106 (In Press)

Jorge, Miguel (2024) Theoretically-grounded approaches to account for polarization effects in fixed-charge force fields. Journal of Chemical Physics, 161 (18). 180901. ISSN 0021-9606

MacPherson, Zoe and Gomes, José R. B. and Jorge, Miguel and Lue, Leo (2024) The dipole moment of supercritical water - local vs. mean-field polarisation contributions. Molecular Physics. pp. 1-13. e2381574. ISSN 0026-8976

McCready, Connaire and Sladekova, Kristina and Conroy, Stuart and Gomes, José R. B. and Fletcher, Ashleigh J. and Jorge, Miguel (2024) Quantifying the uncertainty of force field selection on adsorption predictions in MOFs. Journal of Chemical Theory and Computation, 20 (11). pp. 4869-4884. ISSN 1549-9618

2023

Barrera, Maria Cecilia and Cree, Jordan and Gomes, José R. B. and Jorge, Miguel (2023) Polarization-consistent force field for ketones. Journal of Molecular Liquids, 383. 122070. ISSN 0167-7322

Stavert, Tom and Patwardhan, Siddharth V. and Pilling, Robert and Jorge, Miguel (2023) Unlocking the holy grail of sustainable and scalable mesoporous silica using computational modelling. RSC Sustainability, 1 (3). pp. 432-438.

Jorge, Miguel and Barrera, Maria Cecilia and Milne, Andrew W. and Ringrose, Chris and Cole, Daniel J. (2023) What is the optimal dipole moment for non-polarizable models of liquids? Journal of Chemical Theory and Computation, 19 (6). pp. 1790-1804. ISSN 1549-9618

Patel, Divya and Perez-Sanchez, Germán and Jorge, Miguel and Ray, Debes and Aswal, Vinod K. and Kuperkar, Ketan and Coutinho, João A. P. and Bahadur, Pratap (2023) Rationalizing the design of pluronics-surfactant mixed micelles through molecular simulations and experiments. Langmuir, 39 (7). 2692–2709. ISSN 0743-7463

2022

Bordonhos, Marta and Galvão, Tiago L. P. and Gomes, José R.B. and Gouveia, José D. and Jorge, Miguel and Lourenço, Mirtha and Pereira, José M. and Pérez-Sánchez, Germán and Pinto, Moisés L. and Silva, Carlos M. and Tedim, João and Zêzere, Bruno (2022) Multiscale computational approaches towards the understanding of materials. Advanced Theory and Simulations, 6 (10). 2200628. ISSN 2513-0390

Sweatman, Martin B. and Afify, Nasser D. and Ferreiro-Rangel, Carlos A. and Jorge, Miguel and Sefcik, Jan (2022) Molecular dynamics investigation of clustering in aqueous glycine solutions. Journal of Physical Chemistry B, 126 (25). pp. 4711-4722. ISSN 1520-6106

Jorge, Miguel and Gomes, José R.B. and Barrera, Maria Cecilia (2022) The dipole moment of alcohols in the liquid phase and in solution. Journal of Molecular Liquids, 356. 119033. ISSN 0167-7322

Carvalho, André and Santos, Sérgio M. and Pérez-Sánchez, Germán and Gouveia, Daniel and Gomes, José R. B. and Jorge, Miguel (2022) Sticky-MARTINI as a reactive coarse-grained model for molecular dynamics simulations of silica polymerization. npj Computational Materials, 8 (1). 49. ISSN 2057-3960

2021

Jorge, Miguel and Milne, Andrew W. and Barrera, Maria Cecilia and Gomes, José R. B. (2021) New force-field for organosilicon molecules in the liquid phase. ACS Physical Chemistry Au, 1 (1). pp. 54-69. ISSN 2694-2445

Jorge, Miguel and Gomes, José R. B. and Milne, Andrew W. (2021) Self-consistent electrostatic embedding for liquid phase polarization. Journal of Molecular Liquids, 322. 114550. ISSN 0167-7322

2020

Fletcher, Ashleigh J. and Haw, Mark and Jorge, Miguel and Moffat, Kenneth; Da Silveira De Moura, Ana Cristina and Reis, Pedro Cunha and Cordeiro, M. Natália D.S., eds. (2020) Distance learning in chemical engineering : past, present, and future. In: Handbook of Research on Determining the Reliability of Online Assessment and Distance Learning. IGI Global, Hershey, PA. ISBN 9781799847700

Cardona, Javier and Jorge, Miguel and Lue, Leo (2020) Simple corrections for the static dielectric constant of liquid mixtures from model force fields. Physical Chemistry Chemical Physics, 22 (38). pp. 21741-21749. ISSN 1463-9084

Gouveia, José D. and Pérez-Sánchez, Germán and Santos, Sérgio M. and Carvalho, André P. and Gomes, José R.B. and Jorge, Miguel (2020) Mesoscale model of the synthesis of periodic mesoporous benzene-silica. Journal of Molecular Liquids, 316. 113861. ISSN 0167-7322

Pérez-Sánchez, Germán and Vicente, Filipa A. and Schaeffer, Nicolas and Cardoso, Inês S. and Ventura, Sónia P.M. and Jorge, Miguel and Coutinho, João A.P. (2020) Unravelling the interactions between surface-active ionic liquids and triblock copolymers for the design of thermal responsive systems. Journal of Physical Chemistry B, 124 (32). pp. 7046-7058. ISSN 1520-6106

Lapshin, Dmitry N. and Jorge, Miguel and Campbell, Eleanor E. B. and Sarkisov, Lev (2020) On competitive gas adsorption and absorption phenomena in thin films of ionic liquids. Journal of Materials Chemistry A, 8 (23). pp. 11781-11799. ISSN 2050-7488

Barrera, Maria Cecilia and Jorge, Miguel (2020) A polarization-consistent model for alcohols to predict solvation free energies. Journal of Chemical Information and Modeling, 60 (3). pp. 1352-1367. ISSN 1549-9596

Afonso, Rui and Toda, Jordi and Gomes, José R.B. and Fischer, Michael and Campbell, Christopher and Jorge, Miguel (2020) A computational study of the interaction of C2 hydrocarbons with CuBTC. Computational Materials Science, 173. 109438. ISSN 0927-0256

2019

Sladekova, Kristina and Campbell, Christopher and Grant, Calum and Fletcher, Ashleigh J. and Gomes, José R. B. and Jorge, Miguel (2019) The effect of atomic point charges on adsorption isotherms of CO2 and water in metal organic frameworks. Adsorption. ISSN 0929-5607

Perez-Sanchez, German and Vicente, Filipa A. and Schaeffer, Nicolas and Cardoso, Inês S. and Ventura, Sonia P.M. and Jorge, Miguel and Coutinho, Joao A.P. (2019) Rationalizing the phase behavior of triblock-copolymers through experiments and molecular simulations. Journal of Physical Chemistry C, 123 (34). pp. 21224-21236. ISSN 1932-7447

Centi, Alessia and Manning, Joseph R. H. and Srivastava, Vibha and van Meurs, Sandra and Patwardhan, Siddharth V. and Jorge, Miguel (2019) The role of charge-matching in nanoporous materials formation. Materials Horizons, 6 (5). pp. 1027-1033. ISSN 2051-6355

Jorge, Miguel and Lue, Leo (2019) The dielectric constant : reconciling simulation and experiment. Journal of Chemical Physics, 150 (8). 084108. ISSN 0021-9606

2018

Milne, Andrew W. and Jorge, Miguel (2018) Polarisation corrections and the hydration free energy of water. Journal of Chemical Theory and Computation. ISSN 1549-9618

Pillai, Renjith S and Jorge, Miguel and Gomes, José R.B. (2018) A DFT study on the interaction of small molecules with alkali metal ion-exchanged ETS-10. Zeitschrift fur Kristallografie. ISSN 0044-2968

Campbell, Christopher and Gomes, José R.B. and Fischer, Michael and Jorge, Miguel (2018) A new model for predicting adsorption of polar molecules in MOFs with unsaturated metal sites. Journal of Physical Chemistry Letters, 9 (12). 3544–3553. ISSN 1948-7185

Jorge, Miguel and Bock, Henry (2018) Engineering self-assembly. Molecular Simulation, 44 (6). pp. 433-434. ISSN 1029-0435

Jorge, Miguel and Milne, Andrew W. and Sobek, Olivia N. and Centi, Alessia and Pérez-Sánchez, Germán and Gomes, José R. B. (2018) Modelling the self-assembly of silica-based mesoporous materials. Molecular Simulation, 44 (6). pp. 435-452. ISSN 1029-0435

2017

Sladekova, Kristina and Campbell, Christopher and Cebula, Izabela and Jorge, Miguel (2017) Growth of surface-attached metal-organic frameworks. In: CCP5 Annual General Meeting, 2017-09-11 - 2017-09-13, University of Strathclyde.

Manning, Joseph R. H. and Yip, Thomas W. S. and Centi, Alessia and Jorge, Miguel and Patwardhan, Siddharth V. (2017) An eco-friendly, tunable and scalable method for producing porous functional nanomaterials designed using molecular interactions. ChemSusChem, 10 (8). 1683–1691. ISSN 1864-564X

Jorge, Miguel and Garrido, Nuno M. and Simões, Carlos J. V. and Silva, Cândida G. and Brito, Rui M. M. (2017) Predicting hydrophobic solvation by molecular simulation : 1. testing united-atom alkane models. Journal of Computational Chemistry, 38 (6). 346–358. ISSN 0192-8651

Jorge, Miguel (2017) Predicting hydrophobic solvation by molecular simulation : 2. new united-atom model for alkanes, alkenes and alkynes. Journal of Computational Chemistry, 38 (6). 359–369. ISSN 0192-8651

Chien, Szu-Chia and Pérez-Sánchez, Germán and Gomes, José R. B. and Sias Soeiro Cordeiro, M. Natália and Jorge, Miguel and Auerbach, Scott M. and Monson, Peter A. (2017) Molecular simulations of the synthesis of periodic mesoporous silica phases at high surfactant concentrations. Journal of Physical Chemistry C, 121 (8). 4564–4575. ISSN 1932-7447

Campbell, Christopher and Ferreiro-Rangel, Carlos A. and Fischer, Michael and Gomes, José R. B. and Jorge, Miguel (2017) A transferable model for adsorption in MOFs with unsaturated metal sites. Journal of Physical Chemistry C, 121 (1). 441−458. ISSN 1932-7447

2016

Centi, Alessia and Jorge, Miguel (2016) Molecular simulation study of the early stages of formation of bioinspired mesoporous silica materials. Langmuir, 32 (28). pp. 7228-7240. ISSN 0743-7463

Lourenço, Mirtha A.O. and Siquet, Christophe and Santos, João Carlos and Jorge, Miguel and Gomes, José R. B. and Ferreira, Paula (2016) Insights into CO2 and CH4 adsorption by pristine and aromatic amine-modified periodic mesoporous phenylene-silicas. Journal of Physical Chemistry C, 120 (26). 14236–14245. ISSN 1932-7447

Pérez-Sánchez, Germán and Chien, Szu-chia and Gomes, José R. B and D. S. Cordeiro, M. Natália and Auerbach, Scott M. and Monson, Peter A. and Jorge, Miguel (2016) A multi-scale model for the templated synthesis of mesoporous silica : the essential role of silica oligomers. Chemistry of Materials, 28 (8). pp. 2715-2727. ISSN 0897-4756

Lourenço, Mirtha A. O. and Siquet, Christophe and Sardo, Mariana and Mafra, Luís and Pires, João and Jorge, Miguel and Pinto, Moisés L. and Ferreira, Paula and Gomes, José R. B. (2016) Interaction of CO2 and CH4 with functionalized periodic mesoporous phenylene–silica : periodic DFT calculations and gas adsorption seasurements. Journal of Physical Chemistry C, 120 (7). pp. 3863-3875. ISSN 1932-7447

2015

Hantal, Gyoergy and Sega, Marcello and Kantorovich, Sofia S and Schröder, Christian and Jorge, Miguel (2015) The intrinsic structure of the interface of partially miscible fluids : an application to ionic liquids. Journal of Physical Chemistry C, 119 (51). 28448–28461. ISSN 1932-7447

Pillai, Renjith S. and Jorge, Miguel and Gomes, José R. B. (2015) A density functional theory study on the interaction of paraffins, olefins, and acetylenes with Na‐ETS‐10. Theoretical Chemistry Accounts, 134 (4). 42. ISSN 1432-881X

Pillai, Renjith S. and Pinto, Moisés L. and Pires, João and Jorge, Miguel and Gomes, José R. B. (2015) Understanding gas adsorption selectivity in IRMOF‐8 using molecular simulation. ACS Applied Materials and Interfaces, 7 (1). pp. 624-637. ISSN 1944-8252

Centi, Alessia and Jorge, Miguel (2015) Studying the early stages of the synthesis of bioinspired silica materials with molecular simulation. In: 38th British Zeolite Association Meeting, 2015-07-26 - 2015-07-31. (Unpublished)

2014

Pillai, Renjith S and Jorge, Miguel and Gomes, Jose R. B. (2014) Interaction of atmospheric gases with ETS-10 : a DFT study. Microporous and Mesoporous Materials, 190. 38–45. ISSN 1387-1811

Cerca, Nuno and Lopes, João and Jorge, Miguel (2014) Young scientists : research problems in Portugal run deep. Nature, 507 (7493). p. 431. ISSN 0028-0836

Jorge, Miguel (2014) Researchers of the world, engage! Research Europe (378).

Darvas, Maria and Jorge, Miguel and D. S. Cordeiro, M. Natalia and Jedlovszky, Pal (2014) Calculation of the intrinsic solvation free energy profile of methane across a liquid/liquid interface in computer simulations. Journal of Molecular Liquids, 189. 39–43. ISSN 0167-7322

Granato, Miguel A. and Martins, Vanessa D and Santos, João C and Jorge, Miguel and Rodrigues, Alirio E. (2014) From molecules to processes : molecular simulations applied to the design of simulated moving bed for ethane/ethylene separation. Canadian Journal of Chemical Engineering, 92 (1). 148–155.

Jorge, Miguel and Fischer, Michael and Gomes, Jose R. B. and Siquet, Christophe and Santos, João C and Rodrigues, Alirio E. (2014) Accurate model for predicting adsorption of olefins and paraffins on MOFs with open metal sites. Industrial and Engineering Chemistry Research. ISSN 0888-5885

Fischer, Michael and Gomes, Jose R. B. and Jorge, Miguel (2014) Computational approaches to study adsorption in MOFs with unsaturated metal sites. Molecular Simulation, 40 (7-9). pp. 537-556. ISSN 1029-0435

Gomes, Jose R. B. and Jorge, Miguel and Gomes, Paula (2014) Interaction of chitosan and chitin with Ni, Cu and Zn ions : a computational study. Journal of Chemical Thermodynamics, 73. pp. 121-129. ISSN 0021-9614

Pillai, Renjith S and Gomes, Jose R. B. and Jorge, Miguel (2014) Molecular simulation of the adsorption of methane in Engelhard titanosilicate frameworks. Langmuir, 30 (25). 7435−7446. ISSN 0743-7463

2013

Toda, Jordi and Fischer, Michael and Jorge, Miguel and Gomes, Jose R. B. (2013) Water adsorption on a copper formate paddlewheel model of CuBTC : a comparative MP2 and DFT study. Chemical Physics Letters, 587. pp. 7-13. ISSN 0009-2614

Tome, Luciana I. N. and Pinho, Simão P and Jorge, Miguel and Gomes, Jose R. B. and Coutinho, Joao A. P. (2013) Salting-in with a salting-out agent : explaining the cation specific effects on the aqueous solubility of amino acids. Journal of Physical Chemistry B, 117 (20). pp. 6116-6128. ISSN 1520-6106

Futamura, Ryusuke and Jorge, Miguel and Gomes, José R B (2013) Role of the organic linker in the early stages of the templated synthesis of PMOs. Physical Chemistry Chemical Physics, 15 (17). pp. 6166-6169. ISSN 1463-9084

Pérez-Sánchez, Germán and Gomes, Jose R. B. and Jorge, Miguel (2013) Modeling self-assembly of silica/surfactant mesostructures in the templated synthesis of nanoporous solids. Langmuir, 29 (7). 2387–2396. ISSN 0743-7463

Sega, Marcello and Kantorovich, Sofia S and Jedlovszky, Pal and Jorge, Miguel (2013) The generalized identification of truly interfacial molecules (ITIM) algorithm for nonplanar interfaces. Journal of Chemical Physics, 138 (4). 044110. ISSN 0021-9606

Darvas, Maria and Jorge, Miguel and D. S. Cordeiro, M. Natalia and Kantorovich, Sofia S and Sega, Marcello and Jedlovszky, Pal (2013) Calculation of the intrinsic solvation free energy profile of an ionic penetrant across a liquid/liquid interface with computer simulations. Journal of Physical Chemistry B, 117 (50). 16148–16156. ISSN 1520-6106

Monteagudo, Maykel C and Ancede-Gallardo, Evys and Jorge, Miguel and D. S. Cordeiro, M. Natalia (2013) Chemoinformatics profiling of ionic liquids : automatic and chemically interpretable cytotoxicity profiling, virtual screening and cytotoxicophore identification. Toxicological Sciences, 136 (2). pp. 548-565. ISSN 1096-6080

2012

Fischer, Michael and Gomes, Jose R. B. and Froba, Michael and Jorge, Miguel (2012) Modeling adsorption in metal-organic frameworks with open metal sites : propane/propylene separations. Langmuir, 28 (22). pp. 8537-8549. ISSN 0743-7463

Garrido, Nuno M. and Economou, Ioannis G. and Queimada, Antonio J. and Jorge, Miguel and Macedo, Eugenia A. (2012) Prediction of the n-hexane/water and 1-octanol/water partition coefficients for environmentally relevant compounds using molecular simulation. AIChE Journal, 58 (6). pp. 1929-1938. ISSN 0001-1541

Tome, Luciana I. N. and Jorge, Miguel and Gomes, Jose R. B. and Coutinho, Joao A. P. (2012) Molecular dynamics simulation studies of the interactions between ionic liquids and amino acids in aqueous solution. Journal of Physical Chemistry B, 116 (6). pp. 1831-1842. ISSN 1520-6106

Futamura, Ryusuke and Jorge, Miguel and Gomes, Jose R. B. (2012) Structures and energetics of organosilanes in the gaseous phase : a computational study. Theoretical Chemistry Accounts, 132. pp. 1323-1324. ISSN 1432-881X

Hantal, Gyoergy and Voroshylova, Iuliia and Cordeiro, M. Natalia D. S. and Jorge, Miguel (2012) A systematic molecular simulation study of ionic liquid surfaces using intrinsic analysis methods. Physical Chemistry Chemical Physics, 14 (15). pp. 5200-5213. ISSN 1463-9084

2011

Darvas, Maria and Jorge, Miguel and Cordeiro, M. Natalia D. S. and Jedlovszky, Pal (2011) Solvation free energy profile of the SCN- ion across the water-1,2-dichloroethane liquid/liquid interface. A computer simulation study. Journal of Physical Chemistry C, 115 (22). pp. 11140-11146. ISSN 1932-7447

Rincon, David A. and Jorge, Miguel and Cordeiro, M. Natalia D. S. and Mosquera, Ricardo A. and Borges, Fernanda (2011) Hydration structure of cocaine and its metabolites : a molecular dynamics study. Journal of Solution Chemistry, 40 (4). pp. 656-679. ISSN 0095-9782

Garrido, Nuno M. and Jorge, Miguel and Queimada, Antonio J. and Gomes, Jose R. B. and Economou, Ioannis G. and Macedo, Eugenia A. (2011) 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 solvation data. Physical Chemistry Chemical Physics, 13 (38). pp. 17384-17394. ISSN 1463-9084

Garrido, Nuno M. and Jorge, Miguel and Queimada, Antonio J. and Macedo, Eugenia A. and Economou, Ioannis G. (2011) Using molecular simulation to predict solute solvation and partition coefficients in solvents of different polarity. Physical Chemistry Chemical Physics, 13 (20). pp. 9155-9164. ISSN 1463-9084

Hantal, Gyoergy and Cordeiro, M. Natalia D. S. and Jorge, Miguel (2011) What does an ionic liquid surface really look like? Unprecedented details from molecular simulations. Physical Chemistry Chemical Physics, 13 (48). pp. 21230-21232. ISSN 1463-9084

2010

Tome, Luciana I. N. and Jorge, Miguel and Gomes, Jose R. B. and Coutinho, Joao A. P. (2010) Toward an understanding of the aqueous solubility of amino acids in the presence of salts : a molecular dynamics simulation study. Journal of Physical Chemistry B, 114 (49). pp. 16450-16459. ISSN 1520-6106

Jorge, Miguel and Hantal, Gyoergy and Jedlovszky, Pal and Cordeiro, M. Natalia D. S. (2010) A critical assessment of methods for the intrinsic analysis of liquid interfaces: 2. density profiles. Journal of Physical Chemistry C, 114 (43). pp. 18656-18663. ISSN 1932-7447

Garrido, N. M. and Queimada, A. J. and Jorge, M. and Economou, I. G. and Macedo, E. A. (2010) Molecular simulation of absolute hydration Gibbs energies of polar compounds. Fluid Phase Equilibria, 296 (2). pp. 110-115. ISSN 0378-3812

Jorge, Miguel and Jedlovszky, Pal and Cordeiro, M. Natalia D. S. (2010) A critical assessment of methods for the intrinsic analysis of liquid interfaces. 1. surface site distributions. Journal of Physical Chemistry C, 114 (25). pp. 11169-11179. ISSN 1932-7447

Granato, Miguel A. and Jorge, Miguel and Vlugt, Thijs J. H. and Rodrigues, Alirio E. (2010) Diffusion of propane, propylene and isobutane in 13X zeolite by molecular dynamics. Chemical Engineering Science, 65 (9). pp. 2656-2663. ISSN 0009-2509

Jorge, Miguel (2010) Structure of cationic surfactant micelles from molecular simulations of self-assembly. Journal of Molecular Structure: THEOCHEM, 946 (1-3). pp. 88-93. ISSN 0166-1280

Jorge, Miguel and Garrido, Nuno M. and Queimada, Antonio J. and Economou, Ioannis G. and Macedo, Eugenia A. (2010) Effect of the integration method on the accuracy and computational efficiency of free energy calculations using thermodynamic integration. Journal of Chemical Theory and Computation, 6 (4). pp. 1018-1027. ISSN 1549-9618

Jorge, Miguel and Lamia, Nabil and Rodrigues, Alirio E. (2010) Molecular simulation of propane/propylene separation on the metal–organic framework CuBTC. Colloids and Surfaces A: Physicochemical and Engineering Aspects, 357 (1-3). pp. 27-34. ISSN 0927-7757

Garrido, Nuno M. and Jorge, Miguel and Queimada, Antonio J. and Economou, Ioannis G. and Macedo, Eugenia A. (2010) Molecular simulation of the hydration Gibbs energy of barbiturates. Fluid Phase Equilibria, 289 (2). pp. 148-155. ISSN 0378-3812

2009

Garrido, Nuno M. and Queimada, Antonio J. and Jorge, Miguel and Macedo, Eugenia A. and Economou, Ioannis G. (2009) 1-Octanol/water partition coefficients of n-alkanes from molecular simulations of absolute solvation free energies. Journal of Chemical Theory and Computation, 5 (9). pp. 2436-2446. ISSN 1549-9618

Lamia, Nabil and Jorge, Miguel and Granato, Miguel A. and Almeida Paz, Filipe A. and Chevreau, Hubert and Rodrigues, Alirio E. (2009) Adsorption of propane, propylene and isobutane on a metal–organic framework : molecular simulation and experiment. Chemical Engineering Science, 64 (14). pp. 3246-3259. ISSN 0009-2509

Jorge, Miguel and Gomes, Jose R. B. and Cordeiro, M. Natalia D. S. and Seaton, Nigel A. (2009) Molecular dynamics simulation of the early stages of the synthesis of periodic mesoporous silica. Journal of Physical Chemistry B, 113 (3). pp. 708-718. ISSN 1520-6106

2008

Gomes, Jose R. B. and Cordeiro, M. Natalia D. S. and Jorge, Miguel (2008) Gas-phase molecular structure and energetics of anionic silicates. Geochimica et Cosmochimica Acta, 72 (17). pp. 4421-4439. ISSN 0016-7037

Jorge, Miguel (2008) Molecular dynamics simulation of self-assembly of n-Decyltrimethylammonium Bromide micelles. Langmuir, 24 (11). pp. 5714-5725. ISSN 0743-7463

Jorge, Miguel and Cordeiro, M. Natalia D. S. (2008) Molecular dynamics study of the interface between water and 2-nitrophenyl octyl ether. Journal of Physical Chemistry B, 112 (8). pp. 2415-2429. ISSN 1520-6106

2007

Jorge, Miguel and Gomes, Jose R. B. and D. S. Cordeiro, M. Natalia and Seaton, Nigel A. (2007) Molecular simulation of silica/surfactant self-assembly in the synthesis of periodic mesoporous silicas. Journal of the American Chemical Society, 129 (50). pp. 15414-15415. ISSN 1520-5126

Jorge, Miguel and Cordeiro, M. Natalia D. S. (2007) Intrinsic structure and dynamics of the water/nitrobenzene interface. Journal of Physical Chemistry C, 111 (47). pp. 17612-17626. ISSN 1932-7447

Gulaboski, Rubin and Cordeiro, M. Natalia D. S. and Milhazes, Nuno and Garrido, Jorge and Borges, Fernanda and Jorge, Miguel and Pereira, Carlos M. and Bogeski, Ivan and Morales, Aluska Helguera and Naumoski, Blaze and Silva, A. Fernando (2007) Evaluation of the lipophilic properties of opioids, amphetamine-like drugs, and metabolites through electrochemical studies at the interface between two immiscible solutions. Analytical Biochemistry, 361 (2). pp. 236-243. ISSN 0003-2697

2006

Jorge, M and Gulaboski, R. and Pereira, C. M. and Cordeiro, M. Natalia D. S. (2006) Molecular dynamics study of 2-nitrophenyl octyl ether and nitrobenzene. Journal of Physical Chemistry B, 110 (25). pp. 12530-12538. ISSN 1520-6106

Jorge, Miguel and Auerbach, Scott M. and Monson, Peter A. (2006) Modelling the thermal stability of precursor nanoparticles in zeolite synthesis. Molecular Physics, 104 (22-24). pp. 3513-3522. ISSN 0026-8976

Jorge, M. and Gulaboski, R. and Pereira, C. M. and Cordeiro, M. N. D. S. (2006) Molecular dynamics study of nitrobenzene and 2-nitrophenyloctyl ether saturated with water. Molecular Physics, 104 (22-24). pp. 3627-3634. ISSN 0026-8976

2005

Jorge, M and Auerbach, S M and Monson, P A (2005) Modeling spontaneous formation of precursor nanoparticles in clear-solution zeolite synthesis. Journal of the American Chemical Society, 127 (41). pp. 14388-14400. ISSN 1520-5126

2004

Slasli, A M and Jorge, M and Stoeckli, F and Seaton, N A (2004) Modelling of water adsorption by activated carbons : effects of microporous structure and oxygen content. Carbon, 42 (10). pp. 1947-1952. ISSN 0008-6223

2003

Jorge, M and Seaton, N A (2003) Predicting adsorption of water/organic mixtures using molecular simulation. AIChE Journal, 49 (8). pp. 2059-2070. ISSN 0001-1541

Slasli, A M and Jorge, M and Stoeckli, F and Seaton, N A (2003) Water adsorption by activated carbons in relation to their microporous structure. Carbon, 41 (3). pp. 479-486. ISSN 0008-6223

2002

Jorge, M and Seaton, N A (2002) Molecular simulation of phase coexistence in adsorption in porous solids. Molecular Physics, 100 (24). pp. 3803-3815. ISSN 0026-8976

Jorge, M and Schumacher, C and Seaton, N A (2002) Simulation study of the effect of the chemical heterogeneity of activated carbon on water adsorption. Langmuir, 18 (24). pp. 9296-9306. ISSN 0743-7463

Jorge, M and Seaton, N A (2002) Long-range interactions in Monte Carlo simulation of confined water. Molecular Physics, 100 (13). pp. 2017-2023. ISSN 0026-8976

Jorge, M and Seaton, N A; RodriguezReinoso, F and McEnaney, B and Rouquerol, J and Unger, K, eds. (2002) Characterisation of the surface chemistry of activated carbon by molecular simulation of water adsorption. In: Characterization of Porous Solids VI. Studies in Surface Science and Catalysis . Elsevier Science & Technology Books, ALICANTE, pp. 131-138. ISBN 9780444512611