If you made any changes in Pure these will be visible here soon.

Research Output 2002 2020

Filter
Article
2020
Open Access
File
Solvation
polarization
Free energy
Alcohols
alcohol
2019

A computational study of the interaction of C2 hydrocarbons with CuBTC

Afonso, R., Toda, J., Gomes, J. R. B., Fischer, M., Campbell, C. & Jorge, M., 25 Nov 2019, (Accepted/In press) In : Computational Materials Science. 27 p.

Research output: Contribution to journalArticle

Acetylene
Ethane
Hydrocarbons
Adsorption
ethane

Rationalizing the phase behavior of triblock-copolymers through experiments and molecular simulations

Perez-Sanchez, G., Vicente, F. A., Schaeffer, N., Cardoso, I. S., Ventura, S. P. M., Jorge, M. & Coutinho, J. A. P., 29 Aug 2019, In : Journal of Physical Chemistry C. 123, 34, p. 21224-21236 13 p.

Research output: Contribution to journalArticle

Micelles
Phase behavior
Poloxamer
Block copolymers
micelles
2 Citations (Scopus)
26 Downloads (Pure)

The dielectric constant: reconciling simulation and experiment

Jorge, M. & Lue, L., 26 Feb 2019, In : Journal of Chemical Physics. 150, 8, 084108.

Research output: Contribution to journalArticle

Open Access
File
Permittivity
permittivity
lead compounds
scaling
simulation
1 Downloads (Pure)

The effect of atomic point charges on adsorption isotherms of CO2 and water in metal organic frameworks

Sladekova, K., Campbell, C., Grant, C., Fletcher, A. J., Gomes, J. R. B. & Jorge, M., 7 Dec 2019, In : Adsorption. 23 p.

Research output: Contribution to journalArticle

Open Access
File
Adsorption isotherms
isotherms
Metals
adsorption
Water
1 Citation (Scopus)
1 Downloads (Pure)

The role of charge-matching in nanoporous materials formation

Centi, A., Manning, J. R. H., Srivastava, V., van Meurs, S., Patwardhan, S. V. & Jorge, M., 1 Jun 2019, In : Materials Horizons. 6, 5, p. 1027-1033 7 p.

Research output: Contribution to journalArticle

Open Access
File
Silicon Dioxide
Amines
Porous materials
Silicates
Silica
2018
8 Downloads (Pure)

A DFT study on the interaction of small molecules with alkali metal ion-exchanged ETS-10

Pillai, R. S., Jorge, M. & Gomes, J. R. B., 28 Jul 2018, In : Zeitschrift fur Kristallografie. 11 p.

Research output: Contribution to journalArticle

Open Access
File
Alkali Metals
Alkali metals
alkali metals
Density functional theory
Metal ions
11 Citations (Scopus)
14 Downloads (Pure)

A new model for predicting adsorption of polar molecules in MOFs with unsaturated metal sites

Campbell, C., Gomes, J. R. B., Fischer, M. & Jorge, M., 10 Jun 2018, In : Journal of Physical Chemistry Letters. 9, 12, p. 3544–3553 10 p.

Research output: Contribution to journalArticle

Open Access
File
Metals
Adsorption
Molecules
Adsorbates
Carbon Monoxide
5 Citations (Scopus)
15 Downloads (Pure)
Open Access
File
Hydration
Free energy
hydration
free energy
Polarization
2017
6 Citations (Scopus)
76 Downloads (Pure)

An eco-friendly, tunable and scalable method for producing porous functional nanomaterials designed using molecular interactions

Manning, J. R. H., Yip, T. W. S., Centi, A., Jorge, M. & Patwardhan, S. V., 22 Apr 2017, In : ChemSusChem. 10, 8, p. 1683–1691 9 p.

Research output: Contribution to journalArticle

Open Access
File
Molecular interactions
Nanostructured materials
Silicon Dioxide
silica
Silica
13 Citations (Scopus)
196 Downloads (Pure)

A transferable model for adsorption in MOFs with unsaturated metal sites

Campbell, C., Ferreiro-Rangel, C. A., Fischer, M., Gomes, J. R. B. & Jorge, M., 12 Jan 2017, In : Journal of Physical Chemistry C. 121, 1, p. 441−458 18 p.

Research output: Contribution to journalArticle

Open Access
File
Metals
Adsorption
adsorption
metals
field theory (physics)
4 Citations (Scopus)
102 Downloads (Pure)

Molecular simulations of the synthesis of periodic mesoporous silica phases at high surfactant concentrations

Chien, S-C., Pérez-Sánchez, G., Gomes, J. R. B., Sias Soeiro Cordeiro, M. N., Jorge, M., Auerbach, S. M. & Monson, P. A., 7 Feb 2017, In : Journal of Physical Chemistry C. 121, 8, p. 4564–4575 12 p.

Research output: Contribution to journalArticle

Open Access
File
Surface-Active Agents
Silicon Dioxide
Liquid Crystals
Surface active agents
surfactants
5 Citations (Scopus)
21 Downloads (Pure)

Predicting hydrophobic solvation by molecular simulation: 1. testing united-atom alkane models

Jorge, M., Garrido, N. M., Simões, C. J. V., Silva, C. G. & Brito, R. M. M., 5 Mar 2017, In : Journal of Computational Chemistry . 38, 6, p. 346–358 13 p.

Research output: Contribution to journalArticle

Open Access
File
Molecular Simulation
Alkanes
Solvation
Paraffins
Free Energy
1 Citation (Scopus)
27 Downloads (Pure)
Open Access
File
Molecular Simulation
Alkanes
Alkynes
Solvation
Alkenes
2016
12 Citations (Scopus)
144 Downloads (Pure)

A multi-scale model for the templated synthesis of mesoporous silica: the essential role of silica oligomers

Pérez-Sánchez, G., Chien, S., Gomes, J. R. B., D. S. Cordeiro, M. N., Auerbach, S. M., Monson, P. A. & Jorge, M., 26 Apr 2016, In : Chemistry of Materials. 28, 8, p. 2715-2727 13 p.

Research output: Contribution to journalArticle

Open Access
File
Oligomers
Silicon Dioxide
Silica
Surface-Active Agents
Surface active agents
10 Citations (Scopus)
25 Downloads (Pure)

Insights into CO2 and CH4 adsorption by pristine and aromatic amine-modified periodic mesoporous phenylene-silicas

Lourenço, M. A. O., Siquet, C., Santos, J. C., Jorge, M., Gomes, J. R. B. & Ferreira, P., 10 Jun 2016, In : Journal of Physical Chemistry C. 120, 26, p. 14236–14245 10 p.

Research output: Contribution to journalArticle

Open Access
File
Silicon Dioxide
Adsorbents
Pore size
Amines
amines
27 Citations (Scopus)
64 Downloads (Pure)

Interaction of CO2 and CH4 with functionalized periodic mesoporous phenylene–silica: periodic DFT calculations and gas adsorption seasurements

Lourenço, M. A. O., Siquet, C., Sardo, M., Mafra, L., Pires, J., Jorge, M., Pinto, M. L., Ferreira, P. & Gomes, J. R. B., 26 Jan 2016, In : Journal of Physical Chemistry C. 120, 7, p. 3863-3875 13 p.

Research output: Contribution to journalArticle

Open Access
File
Gas adsorption
Discrete Fourier transforms
Molecules
adsorption
Biofuels
3 Citations (Scopus)
53 Downloads (Pure)

Molecular simulation study of the early stages of formation of bioinspired mesoporous silica materials

Centi, A. & Jorge, M., 19 Jul 2016, In : Langmuir. 32, 28, p. 7228-7240 38 p.

Research output: Contribution to journalArticle

Open Access
File
Silicon Dioxide
Surface-Active Agents
Silica
silicon dioxide
Surface active agents
2015
3 Citations (Scopus)
133 Downloads (Pure)

A density functional theory study on the interaction of paraffins, olefins, and acetylenes with Na‐ETS‐10

Pillai, R. S., Jorge, M. & Gomes, J. R. B., Apr 2015, In : Theoretical Chemistry Accounts. 134, 4, 12 p., 42.

Research output: Contribution to journalArticle

Open Access
File
Alkynes
Alkenes
paraffins
Acetylene
Hydrocarbons
7 Citations (Scopus)
20 Downloads (Pure)

The intrinsic structure of the interface of partially miscible fluids: an application to ionic liquids

Hantal, G., Sega, M., Kantorovich, S. S., Schröder, C. & Jorge, M., 23 Nov 2015, In : Journal of Physical Chemistry C. 119, 51, p. 28448–28461 14 p.

Research output: Contribution to journalArticle

Open Access
File
Ionic Liquids
Ionic liquids
Cations
Positive ions
cations
34 Citations (Scopus)
302 Downloads (Pure)

Understanding gas adsorption selectivity in IRMOF‐8 using molecular simulation

Pillai, R. S., Pinto, M. L., Pires, J., Jorge, M. & Gomes, J. R. B., 14 Jan 2015, In : ACS Applied Materials and Interfaces. 7, 1, p. 624-637 15 p.

Research output: Contribution to journalArticle

Open Access
File
Gas adsorption
Ethane
Ethylene
Methane
Adsorption
2014
33 Citations (Scopus)
115 Downloads (Pure)

Accurate model for predicting adsorption of olefins and paraffins on MOFs with open metal sites

Jorge, M., Fischer, M., Gomes, J. R. B., Siquet, C., Santos, J. C. & Rodrigues, A. E., 2014, In : Industrial and Engineering Chemistry Research.

Research output: Contribution to journalArticle

Open Access
File
Alkenes
Paraffin
Paraffins
Olefins
Metals
9 Citations (Scopus)
37 Downloads (Pure)

Calculation of the intrinsic solvation free energy profile of methane across a liquid/liquid interface in computer simulations

Darvas, M., Jorge, M., D. S. Cordeiro, M. N. & Jedlovszky, P., Jan 2014, In : Journal of Molecular Liquids. 189, p. 39–43 5 p.

Research output: Contribution to journalArticle

Open Access
File
liquid-liquid interfaces
Methane
Solvation
Free energy
solvation
46 Citations (Scopus)
1075 Downloads (Pure)

Computational approaches to study adsorption in MOFs with unsaturated metal sites

Fischer, M., Gomes, J. R. B. & Jorge, M., 2014, In : Molecular Simulation. 40, 7-9, p. 537-556 20 p.

Research output: Contribution to journalArticle

Open Access
File
Adsorption
Metals
Force Field
field theory (physics)
adsorption
8 Citations (Scopus)
160 Downloads (Pure)

From molecules to processes: molecular simulations applied to the design of simulated moving bed for ethane/ethylene separation

Granato, M. A., Martins, V. D., Santos, J. C., Jorge, M. & Rodrigues, A. E., Jan 2014, In : Canadian Journal of Chemical Engineering. 92, 1, p. 148–155 8 p.

Research output: Contribution to journalArticle

Open Access
File
Ethane
Ethylene
Zeolites
Propane
Molecules
6 Citations (Scopus)
172 Downloads (Pure)

Interaction of atmospheric gases with ETS-10: a DFT study

Pillai, R. S., Jorge, M. & Gomes, J. R. B., 15 May 2014, In : Microporous and Mesoporous Materials. 190, p. 38–45 9 p.

Research output: Contribution to journalArticle

Open Access
File
Density functional theory
Enthalpy
Gases
enthalpy
density functional theory
10 Citations (Scopus)

Interaction of chitosan and chitin with Ni, Cu and Zn ions: a computational study

Gomes, J. R. B., Jorge, M. & Gomes, P., 2014, In : Journal of Chemical Thermodynamics. 73, p. 121-129 9 p.

Research output: Contribution to journalArticle

chitin
Chitin
Chitosan
Glucosamine
Acetylglucosamine
5 Citations (Scopus)
162 Downloads (Pure)

Molecular simulation of the adsorption of methane in Engelhard titanosilicate frameworks

Pillai, R. S., Gomes, J. R. B. & Jorge, M., 2014, In : Langmuir. 30, 25, p. 7435−7446 12 p.

Research output: Contribution to journalArticle

Open Access
File
Methane
Cations
methane
Positive ions
Adsorption
2013
20 Citations (Scopus)
24 Downloads (Pure)

Calculation of the intrinsic solvation free energy profile of an ionic penetrant across a liquid/liquid interface with computer simulations

Darvas, M., Jorge, M., D. S. Cordeiro, M. N., Kantorovich, S. S., Sega, M. & Jedlovszky, P., 2013, In : Journal of Physical Chemistry B. 117, 50, p. 16148–16156 9 p.

Research output: Contribution to journalArticle

Open Access
File
penetrants
liquid-liquid interfaces
Solvation
Free energy
solvation
14 Citations (Scopus)
123 Downloads (Pure)

Chemoinformatics profiling of ionic liquids: automatic and chemically interpretable cytotoxicity profiling, virtual screening and cytotoxicophore identification

Monteagudo, M. C., Ancede-Gallardo, E., Jorge, M. & D. S. Cordeiro, M. N., 2013, In : Toxicological Sciences. 136, 2, p. 548-565 18 p.

Research output: Contribution to journalArticle

File
Ionic Liquids
Cytotoxicity
Screening
Classifiers
Fusion reactions
21 Citations (Scopus)
333 Downloads (Pure)

Modeling self-assembly of silica/surfactant mesostructures in the templated synthesis of nanoporous solids

Pérez-Sánchez, G., Gomes, J. R. B. & Jorge, M., 19 Feb 2013, In : Langmuir. 29, 7, p. 2387–2396 10 p.

Research output: Contribution to journalArticle

Open Access
File
Micelles
Surface-Active Agents
Silicon Dioxide
Self assembly
self assembly
4 Citations (Scopus)
82 Downloads (Pure)

Role of the organic linker in the early stages of the templated synthesis of PMOs

Futamura, R., Jorge, M. & Gomes, J. R. B., 7 May 2013, In : Physical Chemistry Chemical Physics. 15, 17, p. 6166-6169 4 p.

Research output: Contribution to journalArticle

Open Access
File
Surface-Active Agents
surfactants
Micelles
synthesis
Bromides
55 Citations (Scopus)
437 Downloads (Pure)

Salting-in with a salting-out agent: explaining the cation specific effects on the aqueous solubility of amino acids

Tome, L. I. N., Pinho, S. P., Jorge, M., Gomes, J. R. B. & Coutinho, J. A. P., 23 May 2013, In : Journal of Physical Chemistry B. 117, 20, p. 6116-6128 13 p.

Research output: Contribution to journalArticle

Open Access
File
amino acids
Cations
Amino acids
solubility
Solubility
40 Citations (Scopus)
101 Downloads (Pure)

The generalized identification of truly interfacial molecules (ITIM) algorithm for nonplanar interfaces

Sega, M., Kantorovich, S. S., Jedlovszky, P. & Jorge, M., 28 Jan 2013, In : Journal of Chemical Physics. 138, 4, 10 p., 044110.

Research output: Contribution to journalArticle

File
Molecules
molecules
Soot
Cholic Acid
paradoxes
32 Citations (Scopus)
341 Downloads (Pure)

Water adsorption on a copper formate paddlewheel model of CuBTC: a comparative MP2 and DFT study

Toda, J., Fischer, M., Jorge, M. & Gomes, J. R. B., 5 Nov 2013, In : Chemical Physics Letters. 587, p. 7-13 7 p.

Research output: Contribution to journalArticle

Open Access
File
formic acid
formates
Density functional theory
Copper
density functional theory
2012
49 Citations (Scopus)
213 Downloads (Pure)

A systematic molecular simulation study of ionic liquid surfaces using intrinsic analysis methods

Hantal, G., Voroshylova, I., Cordeiro, M. N. D. S. & Jorge, M., 2012, In : Physical Chemistry Chemical Physics. 14, 15, p. 5200-5213 14 p.

Research output: Contribution to journalArticle

Open Access
File
Ionic Liquids
liquid surfaces
Cations
Chain length
Anions
52 Citations (Scopus)
194 Downloads (Pure)

Modeling adsorption in metal-organic frameworks with open metal sites: propane/propylene separations

Fischer, M., Gomes, J. R. B., Froba, M. & Jorge, M., 5 Jun 2012, In : Langmuir. 28, 22, p. 8537-8549 13 p.

Research output: Contribution to journalArticle

Open Access
File
Propane
propylene
propane
Propylene
Metals
46 Citations (Scopus)
160 Downloads (Pure)

Molecular dynamics simulation studies of the interactions between ionic liquids and amino acids in aqueous solution

Tome, L. I. N., Jorge, M., Gomes, J. R. B. & Coutinho, J. A. P., 16 Feb 2012, In : Journal of Physical Chemistry B. 116, 6, p. 1831-1842 12 p.

Research output: Contribution to journalArticle

Open Access
File
Ionic Liquids
Ionic liquids
amino acids
Molecular dynamics
Amino acids
28 Citations (Scopus)

Prediction of the n-hexane/water and 1-octanol/water partition coefficients for environmentally relevant compounds using molecular simulation

Garrido, N. M., Economou, I. G., Queimada, A. J., Jorge, M. & Macedo, E. A., Jun 2012, In : AIChE Journal. 58, 6, p. 1929-1938 10 p.

Research output: Contribution to journalArticle

1-Octanol
Hexane
Chlorobenzenes
Water
Polychlorinated Biphenyls
2011

Hydration structure of cocaine and its metabolites: a molecular dynamics study

Rincon, D. A., Jorge, M., Cordeiro, M. N. D. S., Mosquera, R. A. & Borges, F., Apr 2011, In : Journal of Solution Chemistry. 40, 4, p. 656-679 24 p.

Research output: Contribution to journalArticle

Quantum Theory
metabolites
Molecular Dynamics Simulation
Metabolites
Cocaine
13 Citations (Scopus)
121 Downloads (Pure)

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

Garrido, N. M., Jorge, M., Queimada, A. J., Gomes, J. R. B., Economou, I. G. & Macedo, E. A., 2011, In : Physical Chemistry Chemical Physics. 13, 38, p. 17384-17394 11 p.

Research output: Contribution to journalArticle

Open Access
File
Solvation
Gibbs free energy
Hydration
field theory (physics)
solvation
7 Citations (Scopus)
25 Downloads (Pure)

Solvation free energy profile of the SCN- ion across the water-1,2-dichloroethane liquid/liquid interface. A computer simulation study

Darvas, M., Jorge, M., Cordeiro, M. N. D. S. & Jedlovszky, P., 9 Jun 2011, In : Journal of Physical Chemistry C. 115, 22, p. 11140-11146 7 p.

Research output: Contribution to journalArticle

Open Access
File
liquid-liquid interfaces
Solvation
Free energy
solvation
computerized simulation
22 Citations (Scopus)
15 Downloads (Pure)

Using molecular simulation to predict solute solvation and partition coefficients in solvents of different polarity

Garrido, N. M., Jorge, M., Queimada, A. J., Macedo, E. A. & Economou, I. G., 2011, In : Physical Chemistry Chemical Physics. 13, 20, p. 9155-9164 10 p.

Research output: Contribution to journalArticle

Open Access
File
Solvation
Acetone
acetone
solvation
partitions
38 Citations (Scopus)
187 Downloads (Pure)

What does an ionic liquid surface really look like? Unprecedented details from molecular simulations

Hantal, G., Cordeiro, M. N. D. S. & Jorge, M., 2011, In : Physical Chemistry Chemical Physics. 13, 48, p. 21230-21232 3 p.

Research output: Contribution to journalArticle

Open Access
File
Ionic Liquids
Molecular orientation
liquid surfaces
room temperature
liquids
2010
40 Citations (Scopus)
80 Downloads (Pure)

A critical assessment of methods for the intrinsic analysis of liquid interfaces: 2. density profiles

Jorge, M., Hantal, G., Jedlovszky, P. & Cordeiro, M. N. D. S., 4 Nov 2010, In : Journal of Physical Chemistry C. 114, 43, p. 18656-18663 8 p.

Research output: Contribution to journalArticle

Open Access
File
Liquids
liquids
profiles
computerized simulation
Molecules
69 Citations (Scopus)
67 Downloads (Pure)

A critical assessment of methods for the intrinsic analysis of liquid interfaces. 1. surface site distributions

Jorge, M., Jedlovszky, P. & Cordeiro, M. N. D. S., 1 Jul 2010, In : Journal of Physical Chemistry C. 114, 25, p. 11169-11179 11 p.

Research output: Contribution to journalArticle

Open Access
File
Liquids
liquids
Carbon tetrachloride
Molecules
Fluids
30 Citations (Scopus)

Diffusion of propane, propylene and isobutane in 13X zeolite by molecular dynamics

Granato, M. A., Jorge, M., Vlugt, T. J. H. & Rodrigues, A. E., 1 May 2010, In : Chemical Engineering Science . 65, 9, p. 2656-2663 8 p.

Research output: Contribution to journalArticle

Butanes
Zeolites
Propane
Molecular Dynamics
Diffusion Coefficient
40 Citations (Scopus)
37 Downloads (Pure)

Effect of the integration method on the accuracy and computational efficiency of free energy calculations using thermodynamic integration

Jorge, M., Garrido, N. M., Queimada, A. J., Economou, I. G. & Macedo, E. A., Apr 2010, In : Journal of Chemical Theory and Computation . 6, 4, p. 1018-1027 10 p.

Research output: Contribution to journalArticle

Open Access
File
Computational efficiency
Free energy
free energy
Thermodynamics
thermodynamics
15 Citations (Scopus)
125 Downloads (Pure)

Molecular simulation of absolute hydration Gibbs energies of polar compounds

Garrido, N. M., Queimada, A. J., Jorge, M., Economou, I. G. & Macedo, E. A., 25 Sep 2010, In : Fluid Phase Equilibria. 296, 2, p. 110-115 6 p.

Research output: Contribution to journalArticle

Open Access
File
Gibbs free energy
Hydration
hydration
Molecules
field theory (physics)
56 Citations (Scopus)
227 Downloads (Pure)

Molecular simulation of propane/propylene separation on the metal–organic framework CuBTC

Jorge, M., Lamia, N. & Rodrigues, A. E., 20 Mar 2010, In : Colloids and Surfaces A: Physicochemical and Engineering Aspects. 357, 1-3, p. 27-34 8 p.

Research output: Contribution to journalArticle

Open Access
File
Propane
propylene
propane
Propylene
adsorption