Lista de obras - Miguel Jorge - Dominio Público Uruguay

1-Octanol/Water Partition Coefficients of n-Alkanes from Molecular Simulations of Absolute Solvation Free Energies

artículo científico publicado en 2009

A Polarization-Consistent Model for Alcohols to Predict Solvation Free Energies

scientific article published on 03 February 2020

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

artículo científico publicado en 2012

An Eco-Friendly, Tunable and Scalable Method for Producing Porous Functional Nanomaterials Designed Using Molecular Interactions

artículo científico publicado en 2017

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

artículo científico publicado en 2013

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

artículo científico publicado en 2013

Effect of the Integration Method on the Accuracy and Computational Efficiency of Free Energy Calculations Using Thermodynamic Integration

Electronic, magnetic and photophysical properties of MOFs and COFs: general discussion

artículo científico publicado en 2017

Evaluation of the lipophilic properties of opioids, amphetamine-like drugs, and metabolites through electrochemical studies at the interface between two immiscible solutions

scientific article published on 27 November 2006

Hydration Structure of Cocaine and its Metabolites: A Molecular Dynamics Study

Interaction of CO2 and CH4 with Functionalized Periodic Mesoporous Phenylene–Silica: Periodic DFT Calculations and Gas Adsorption Measurements

MOFs modeling and theory: general discussion

artículo científico publicado en 2017

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

artículo científico publicado en 2012

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

artículo científico publicado en 2013

Modeling spontaneous formation of precursor nanoparticles in clear-solution zeolite synthesis

artículo científico publicado en 2005

Molecular Dynamics Simulation Studies of the Interactions between Ionic Liquids and Amino Acids in Aqueous Solution

article

Molecular Simulation Study of the Early Stages of Formation of Bioinspired Mesoporous Silica Materials

artículo científico publicado en 2016

Molecular dynamics simulation of self-assembly of n-decyltrimethylammonium bromide micelles

artículo científico publicado en 2008

Molecular dynamics simulation of the early stages of the synthesis of periodic mesoporous silica

scientific article published on 01 January 2009

Molecular dynamics study of 2-nitrophenyl octyl ether and nitrobenzene

scientific article published on 01 June 2006

Molecular dynamics study of the interface between water and 2-nitrophenyl octyl ether

artículo científico publicado en 2008

Molecular simulation of absolute hydration Gibbs energies of polar compounds

article

Molecular simulation of silica/surfactant self-assembly in the synthesis of periodic mesoporous silicas

scientific article published on 23 November 2007

Molecular simulation of the adsorption of methane in Engelhard titanosilicate frameworks

artículo científico publicado en 2014

Molecular simulation of the hydration Gibbs energy of barbiturates

New Model for Predicting Adsorption of Polar Molecules in Metal-Organic Frameworks with Unsaturated Metal Sites

artículo científico publicado en 2018

New directions in gas sorption and separation with MOFs: general discussion

artículo científico publicado en 2017

Polarization Corrections and the Hydration Free Energy of Water

scientific article published on 31 December 2018

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

artículo científico publicado en 2011

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

artículo científico publicado en 2017

Predicting hydrophobic solvation by molecular simulation: 2. New united-atom model for alkanes, alkenes, and alkynes.

artículo científico publicado en 2017

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

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

artículo científico publicado en 2013

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

artículo científico publicado en 2013

Simple corrections for the static dielectric constant of liquid mixtures from model force fields

scientific article published on 22 September 2020

The dielectric constant: Reconciling simulation and experiment

artículo científico publicado en 2019

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

artículo científico publicado en 2013

Toward an understanding of the aqueous solubility of amino acids in the presence of salts: a molecular dynamics simulation study.

artículo científico publicado en 2010

Understanding Gas adsorption selectivity in IRMOF-8 using molecular simulation

artículo científico publicado en 2015

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

artículo científico publicado en 2011

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

artículo científico publicado en 2011

Young scientists: Research problems in Portugal run deep

artículo científico publicado en 2014

Lista de obras de Miguel Jorge

1-Octanol/Water Partition Coefficients of n-Alkanes from Molecular Simulations of Absolute Solvation Free Energies

A Polarization-Consistent Model for Alcohols to Predict Solvation Free Energies

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

An Eco-Friendly, Tunable and Scalable Method for Producing Porous Functional Nanomaterials Designed Using Molecular Interactions

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

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

Effect of the Integration Method on the Accuracy and Computational Efficiency of Free Energy Calculations Using Thermodynamic Integration

Electronic, magnetic and photophysical properties of MOFs and COFs: general discussion

Evaluation of the lipophilic properties of opioids, amphetamine-like drugs, and metabolites through electrochemical studies at the interface between two immiscible solutions

Hydration Structure of Cocaine and its Metabolites: A Molecular Dynamics Study

Interaction of CO2 and CH4 with Functionalized Periodic Mesoporous Phenylene–Silica: Periodic DFT Calculations and Gas Adsorption Measurements

MOFs modeling and theory: general discussion

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

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

Modeling spontaneous formation of precursor nanoparticles in clear-solution zeolite synthesis

Molecular Dynamics Simulation Studies of the Interactions between Ionic Liquids and Amino Acids in Aqueous Solution

Molecular Simulation Study of the Early Stages of Formation of Bioinspired Mesoporous Silica Materials

Molecular dynamics simulation of self-assembly of n-decyltrimethylammonium bromide micelles

Molecular dynamics simulation of the early stages of the synthesis of periodic mesoporous silica

Molecular dynamics study of 2-nitrophenyl octyl ether and nitrobenzene

Molecular dynamics study of the interface between water and 2-nitrophenyl octyl ether

Molecular simulation of absolute hydration Gibbs energies of polar compounds

Molecular simulation of silica/surfactant self-assembly in the synthesis of periodic mesoporous silicas

Molecular simulation of the adsorption of methane in Engelhard titanosilicate frameworks

Molecular simulation of the hydration Gibbs energy of barbiturates

New Model for Predicting Adsorption of Polar Molecules in Metal-Organic Frameworks with Unsaturated Metal Sites

New directions in gas sorption and separation with MOFs: general discussion

Polarization Corrections and the Hydration Free Energy of Water

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

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

Predicting hydrophobic solvation by molecular simulation: 2. New united-atom model for alkanes, alkenes, and alkynes.

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

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

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

Simple corrections for the static dielectric constant of liquid mixtures from model force fields

The dielectric constant: Reconciling simulation and experiment

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

Toward an understanding of the aqueous solubility of amino acids in the presence of salts: a molecular dynamics simulation study.

Understanding Gas adsorption selectivity in IRMOF-8 using molecular simulation

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

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

Young scientists: Research problems in Portugal run deep