Lista de obras - Said Hamad - Dominio Público Uruguay

A Computational Study of the Hydration of the OH Radical

A multi-technique approach for probing the evolution of structural properties during crystallization of organic materials from solution

artículo científico publicado en 2007

Adsorption of hydrogen sulphide on Metal-Organic Frameworks

scholarly article in RSC Advances, vol. 3 no. 34, 2013

Applications Of Dl_poly And Dl_multi To Organic Molecular Crystals

Are glycine cyclic dimers stable in aqueous solution?

Atomic charges for modeling metal–organic frameworks: Why and how

Band Gap Narrowing versus Formation of Electronic States in the Gap in N−TiO2 Thin Films

article published in 2010

Binding Selectivity of Macrocycle Ionophores in Ionic Liquids versus Aqueous Solution and Solvent-free Conditions

artículo científico publicado en 2015

Calculation of the Free Energy of Proton Transfer from an Aqueous Phase to Liquid Acetonitrile

Changing the physical and chemical properties of titanium oxynitridesTiN1−xOxby changing the composition

article

Clustering of glycine molecules in aqueous solution studied by molecular dynamics simulation

artículo científico publicado en 2008

Comparing gas separation performance between all known zeolites and their zeolitic imidazolate framework counterparts

artículo científico publicado en 2015

Computational Evidence of Bubble ZnS Clusters

article

Computational study of the relative stabilities of ZnS clusters, for sizes between 1 and 4nm

Controlling Thermal Expansion: A Metal-Organic Frameworks Route ⬇️

artículo científico publicado en 2016

Crown Ether Complexes with H3O+and NH4+: Proton Localization and Proton Bridge Formation

scientific article published on 16 March 2011

Effect of air humidity on the removal of carbon tetrachloride from air using Cu–BTC metal–organic framework

scientific article published on 13 May 2011

Electrochemical Reduction of Oxygen in Aprotic Ionic Liquids Containing Metal Cations: A Case Study on the Na-O2 system.

artículo científico publicado en 2017

Electronic excitation energies of ZniSinanoparticles

artículo científico publicado en 2006

Electronic structure of porphyrin-based metal–organic frameworks and their suitability for solar fuel production photocatalysis

scholarly article by Said Hamad et al published 2015 in Journal of Materials Chemistry A

Emergence of symmetry and chirality in crown ether complexes with alkali metal cations

artículo científico publicado en 2010

Experimental and computational studies of ZnS nanostructures

Exploration of multiple energy landscapes for zirconia nanoclusters

artículo científico publicado en 2010

Fitting electron density as a physically sound basis for the development of interatomic potentials of complex alloys

scientific article published on 01 July 2018

Gas–phase complexes of cyclic and linear polyethers with alkali cations

artículo científico publicado en 2010

Incorporation and Thermal Evolution of Rhodamine 6G Dye Molecules Adsorbed in Porous Columnar Optical SiO2Thin Films

artículo científico publicado en 2009

Inside Cover: Quantum and Classical Molecular Dynamics of Ionic Liquid Electrolytes for Na/Li-based Batteries: Molecular Origins of the Conductivity Behavior (ChemPhysChem 16/2016)

Ion Transport in Electrolytes for Dye-Sensitized Solar Cells: A Combined Experimental and Theoretical Study

Kinetic insights into the role of the solvent in the polymorphism of 5-fluorouracil from molecular dynamics simulations

artículo científico

Low reactivity of non-bridging oxygen defects on stoichiometric silica surfaces

scientific article published on 14 July 2008

Modelling a Linker Mix-and-Match Approach for Controlling the Optical Excitation Gaps and Band Alignment of Zeolitic Imidazolate Frameworks

artículo científico publicado en 2016

Modelling nano-clusters and nucleation.

scientific article published on 15 December 2009

Modelling nucleation and nano-particle structures

Molecular Dynamics Analysis of Charge Transport in Ionic-Liquid Electrolytes Containing Added Salt with Mono, Di, and Trivalent Metal Cations

artículo científico publicado en 2018

Molecular dynamics simulation of the effect of pH on the adsorption of rhodamine laser dyes on TiO2hydroxylated surfaces

Molecular insights into the self-aggregation of aromatic molecules in the synthesis of nanoporous aluminophosphates: a multilevel approach

artículo científico publicado en 2009

Molecular simulation of gas adsorption and diffusion in a breathing MOF using a rigid force field.

artículo científico publicado en 2014

Multipodal coordination of a tetracarboxylic crown ether with NH 4+: A vibrational spectroscopy and computational study

artículo científico publicado en 2012

On the ionophoric selectivity of nonactin and related macrotetrolide derivatives.

artículo científico publicado en 2016

On the performance of Cu-BTC metal organic framework for carbon tetrachloride gas removal

artículo científico publicado en 2010

Performance of Chiral Zeolites for Enantiomeric Separation Revealed by Molecular Simulation

Phase separation and surface segregation in ceria-zirconia solid solutions

artículo científico publicado en 2011

Porphyrin-based metal-organic frameworks for solar fuel synthesis photocatalysis: band gap tuning via iron substitutions

scholarly article by Alex Aziz et al published 2017 in Journal of Materials Chemistry A

Properties of small TiO2, ZrO2and HfO2nanoparticles

Quantum and Classical Molecular Dynamics of Ionic Liquid Electrolytes for Na/Li-based Batteries: Molecular Origins of the Conductivity Behavior.

artículo científico publicado en 2016

Role of Ionic Liquid [EMIM]+[SCN]− in the Adsorption and Diffusion of Gases in Metal–Organic Frameworks

artículo científico publicado en 2018

Selective sulfur dioxide adsorption on crystal defect sites on an isoreticular metal organic framework series.

artículo científico publicado en 2017

Simulation of the Embryonic Stage of ZnS Formation from Aqueous Solution

scientific article published on 01 March 2005

Structure and Properties of ZnS Nanoclusters

artículo científico publicado en 2005

Surface Structures and Crystal Morphology of ZnS: Computational Study

Symmetry-adapted configurational modelling of fractional site occupancy in solids

The Si–Ge substitutional series in the chiral STW zeolite structure type

Theoretical Study of the Adsorption of Water on a Model Soot Surface: I. Quantum Chemical Calculations

Theoretical Study of the Adsorption of Water on a Model Soot Surface: II. Molecular Dynamics Simulations

Thermostructural Characterization of Silicon Carbide Nanocomposite Materials via Molecular Dynamics Simulations

artículo científico publicado en 2021

Thermostructural behaviour of Ni-Cr materials: modelling of bulk and nanoparticle systems.

artículo científico publicado en 2015

Toward a Transferable Set of Charges to Model Zeolitic Imidazolate Frameworks: Combined Experimental–Theoretical Research

article

Tweezer-like Complexes of Crown Ethers with Divalent Metals: Probing Cation-Size-Dependent Conformations by Vibrational Spectroscopy in the Gas Phase

Ultraviolet Pretreatment of Titanium Dioxide and Tin-Doped Indium Oxide Surfaces as a Promoter of the Adsorption of Organic Molecules in Dry Deposition Processes: Light Patterning of Organic Nanowires

article

Understanding Adsorption of Highly Polar Vapors on Mesoporous MIL-100(Cr) and MIL-101(Cr): Experiments and Molecular Simulations

Understanding Nanopore Window Distortions in the Reversible Molecular Valve Zeolite RHO ⬇️

Understanding the stability and structural properties of ordered nanoporous metals towards their rational synthesis

artículo científico publicado en 2022

ZnS bubble clusters with onion-like structures

artículo científico publicado en 2004

Lista de obras de Said Hamad

A Computational Study of the Hydration of the OH Radical

A multi-technique approach for probing the evolution of structural properties during crystallization of organic materials from solution

Adsorption of hydrogen sulphide on Metal-Organic Frameworks

Applications Of Dl_poly And Dl_multi To Organic Molecular Crystals

Are glycine cyclic dimers stable in aqueous solution?

Atomic charges for modeling metal–organic frameworks: Why and how

Band Gap Narrowing versus Formation of Electronic States in the Gap in N−TiO2 Thin Films

Binding Selectivity of Macrocycle Ionophores in Ionic Liquids versus Aqueous Solution and Solvent-free Conditions

Calculation of the Free Energy of Proton Transfer from an Aqueous Phase to Liquid Acetonitrile

Changing the physical and chemical properties of titanium oxynitridesTiN1−xOxby changing the composition

Clustering of glycine molecules in aqueous solution studied by molecular dynamics simulation

Comparing gas separation performance between all known zeolites and their zeolitic imidazolate framework counterparts

Computational Evidence of Bubble ZnS Clusters

Computational study of the relative stabilities of ZnS clusters, for sizes between 1 and 4nm

Controlling Thermal Expansion: A Metal-Organic Frameworks Route ⬇️

Crown Ether Complexes with H3O+and NH4+: Proton Localization and Proton Bridge Formation

Effect of air humidity on the removal of carbon tetrachloride from air using Cu–BTC metal–organic framework

Electrochemical Reduction of Oxygen in Aprotic Ionic Liquids Containing Metal Cations: A Case Study on the Na-O2 system.

Electronic excitation energies of ZniSinanoparticles

Electronic structure of porphyrin-based metal–organic frameworks and their suitability for solar fuel production photocatalysis

Emergence of symmetry and chirality in crown ether complexes with alkali metal cations

Experimental and computational studies of ZnS nanostructures

Exploration of multiple energy landscapes for zirconia nanoclusters

Fitting electron density as a physically sound basis for the development of interatomic potentials of complex alloys

Gas–phase complexes of cyclic and linear polyethers with alkali cations

Incorporation and Thermal Evolution of Rhodamine 6G Dye Molecules Adsorbed in Porous Columnar Optical SiO2Thin Films

Inside Cover: Quantum and Classical Molecular Dynamics of Ionic Liquid Electrolytes for Na/Li-based Batteries: Molecular Origins of the Conductivity Behavior (ChemPhysChem 16/2016)

Ion Transport in Electrolytes for Dye-Sensitized Solar Cells: A Combined Experimental and Theoretical Study

Kinetic insights into the role of the solvent in the polymorphism of 5-fluorouracil from molecular dynamics simulations

Low reactivity of non-bridging oxygen defects on stoichiometric silica surfaces

Modelling a Linker Mix-and-Match Approach for Controlling the Optical Excitation Gaps and Band Alignment of Zeolitic Imidazolate Frameworks

Modelling nano-clusters and nucleation.

Modelling nucleation and nano-particle structures

Molecular Dynamics Analysis of Charge Transport in Ionic-Liquid Electrolytes Containing Added Salt with Mono, Di, and Trivalent Metal Cations

Molecular dynamics simulation of the effect of pH on the adsorption of rhodamine laser dyes on TiO2hydroxylated surfaces

Molecular insights into the self-aggregation of aromatic molecules in the synthesis of nanoporous aluminophosphates: a multilevel approach

Molecular simulation of gas adsorption and diffusion in a breathing MOF using a rigid force field.

Multipodal coordination of a tetracarboxylic crown ether with NH 4+: A vibrational spectroscopy and computational study

On the ionophoric selectivity of nonactin and related macrotetrolide derivatives.

On the performance of Cu-BTC metal organic framework for carbon tetrachloride gas removal

Performance of Chiral Zeolites for Enantiomeric Separation Revealed by Molecular Simulation

Phase separation and surface segregation in ceria-zirconia solid solutions

Porphyrin-based metal-organic frameworks for solar fuel synthesis photocatalysis: band gap tuning via iron substitutions

Properties of small TiO2, ZrO2and HfO2nanoparticles

Quantum and Classical Molecular Dynamics of Ionic Liquid Electrolytes for Na/Li-based Batteries: Molecular Origins of the Conductivity Behavior.

Role of Ionic Liquid [EMIM]+[SCN]− in the Adsorption and Diffusion of Gases in Metal–Organic Frameworks

Selective sulfur dioxide adsorption on crystal defect sites on an isoreticular metal organic framework series.

Simulation of the Embryonic Stage of ZnS Formation from Aqueous Solution

Structure and Properties of ZnS Nanoclusters

Surface Structures and Crystal Morphology of ZnS: Computational Study

Symmetry-adapted configurational modelling of fractional site occupancy in solids

The Si–Ge substitutional series in the chiral STW zeolite structure type

Theoretical Study of the Adsorption of Water on a Model Soot Surface: I. Quantum Chemical Calculations

Theoretical Study of the Adsorption of Water on a Model Soot Surface: II. Molecular Dynamics Simulations

Thermostructural Characterization of Silicon Carbide Nanocomposite Materials via Molecular Dynamics Simulations

Thermostructural behaviour of Ni-Cr materials: modelling of bulk and nanoparticle systems.

Toward a Transferable Set of Charges to Model Zeolitic Imidazolate Frameworks: Combined Experimental–Theoretical Research

Tweezer-like Complexes of Crown Ethers with Divalent Metals: Probing Cation-Size-Dependent Conformations by Vibrational Spectroscopy in the Gas Phase

Ultraviolet Pretreatment of Titanium Dioxide and Tin-Doped Indium Oxide Surfaces as a Promoter of the Adsorption of Organic Molecules in Dry Deposition Processes: Light Patterning of Organic Nanowires

Understanding Adsorption of Highly Polar Vapors on Mesoporous MIL-100(Cr) and MIL-101(Cr): Experiments and Molecular Simulations

Understanding Nanopore Window Distortions in the Reversible Molecular Valve Zeolite RHO ⬇️

Understanding the stability and structural properties of ordered nanoporous metals towards their rational synthesis

ZnS bubble clusters with onion-like structures