S. Hamad

发表

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

M. Haranczyk, P. Gómez-Álvarez, S. Hamad, 2016, Dalton transactions.

Exploration of multiple energy landscapes for zirconia nanoclusters.

Scott M Woodley, S. Woodley, S. Hamad, 2010, Physical chemistry chemical physics : PCCP.

Modelling nano-clusters and nucleation.

S. Woodley, C. Catlow, A. Sokol, 2010, Physical chemistry chemical physics : PCCP.

On the ionophoric selectivity of nonactin and related macrotetrolide derivatives.

B. Martínez-Haya, J. Elguero, S. Hamad, 2017, Physical chemistry chemical physics : PCCP.

Modelling nucleation and nano-particle structures

C. Catlow, S. Hamad, M. Mora-Fonz, 2007 .

Are glycine cyclic dimers stable in aqueous solution

C. Catlow, S. Hamad, 2011 .

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

C. Catlow, S. Price, S. Hamad, 2006, The journal of physical chemistry. B.

Importance of Blocking Inaccessible Voids on Modeling Zeolite Adsorption: Revisited

P. Gómez-Álvarez, S. Hamad, A. R. Ruiz-Salvador, 2017 .

A Computational Study of the Hydration of the OH Radical

S. Lago, S. Hamad, J. A. Mejías, 2002 .

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

L. M. Rodríguez-Albelo, J. Navarro, S. Hamad, 2017, Nature Communications.

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

K. Harris, C. Catlow, S. Hamad, 2008, The journal of physical chemistry. B.

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

F. Corà, S. Hamad, Luis Gómez-Hortigüela, 2009, Journal of the American Chemical Society.

Spinel nitride solid solutions: charting properties in the configurational space with explainable machine learning

K. Butler, S. Hamad, P. Palacios, 2022, Digital Discovery.

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

I. Martín-Bragado, J. Segurado, S. Hamad, 2015, Physical chemistry chemical physics : PCCP.

Electronic excitation energies of ZniSi nanoparticles

C. Catlow, J. M. Ugalde, J. M. Matxain, 2006, Nanotechnology.

Thermostructural Characterization of Silicon Carbide Nanocomposite Materials via Molecular Dynamics Simulations

S. Hamad, A. R. Ruiz-Salvador, S. Calero, 2021, Advanced Composite Materials.

Changing the physical and chemical properties of titanium oxynitrides TiN 1-x O x by changing the composition

S. Hamad, J. Graciani, J. Sanz, 2009 .

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

S. Hamad, A. R. Ruiz-Salvador, S. Calero, 2022, Proceedings of the Royal Society A.

The symmetry-adapted configurational ensemble approach to the computer simulation of site-disordered solids

S. Hamad, R. Grau-Crespo, R. Grau‐Crespo, 2015, 1602.02937.

Performance of chiral zeolites for enantiomeric separation revealed by molecular simulation

T. Vlugt, D. Dubbeldam, S. Hamad, 2010 .

Simulation of the embryonic stage of ZnS formation from aqueous solution.

C. Catlow, S. Hamad, S. Cristol, 2005, Journal of the American Chemical Society.

Structure and properties of ZnS nanoclusters.

C. Catlow, J. M. Matxain, S. Hamad, 2005, The journal of physical chemistry. B.

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

J. Segurado, S. Hamad, A. R. Ruiz-Salvador, 2018, Physical chemistry chemical physics : PCCP.

Understanding adsorption of highly polar vapors on mesoporous MIL-100(Cr) and MIL-101(Cr): Experiments and molecular simulations

F. Kapteijn, J. Gascón, T. Vlugt, 2013 .

Engineering the electronic and optical properties of 2D porphyrin-paddlewheel metal-organic frameworks

R. Crespo‐Otero, S. Hamad, D. Pandya, 2020, 2011.06956.

Crown ether complexes with H₃O⁺ and NH₄⁺: proton localization and proton bridge formation.

B. Martínez-Haya, J. Oomens, S. Hamad, 2011, The journal of physical chemistry. A.

Multipodal coordination of a tetracarboxylic crown ether with NH4(+): a vibrational spectroscopy and computational study.

B. Martínez-Haya, J. Oomens, S. Hamad, 2012, The Journal of chemical physics.

Properties of small TiO2, ZrO2 and HfO2 nanoparticles

C. Catlow, S. Woodley, S. Hamad, 2006 .

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

B. Martínez-Haya, S. Hamad, F. Gámez, 2015, Chemphyschem : a European journal of chemical physics and physical chemistry.

Gas-phase complexes of cyclic and linear polyethers with alkali cations.

B. Martínez-Haya, S. Hamad, F. Gámez, 2010, Physical chemistry chemical physics : PCCP.

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

B. Martínez-Haya, J. Oomens, S. Hamad, 2010, The journal of physical chemistry. A.

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

B. Martínez-Haya, G. Berden, J. Oomens, 2012 .

Liquid self-diffusion of H2O and DMF molecules in Co-MOF-74: molecular dynamics simulations and dielectric spectroscopy studies.

S. Hamad, S. Calero, J. M. Vicent‐Luna, 2016, Physical chemistry chemical physics : PCCP.

Structure and stability of small TiO2 nanoparticles.

S. Lago, S. Woodley, C. Catlow, 2005, The journal of physical chemistry. B.

Applications Of Dl_poly And Dl_multi To Organic Molecular Crystals

P. Karamertzanis, C. Catlow, S. Price, 2006 .

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

S. Hamad, A. R. Ruiz-Salvador, S. Calero, 2015, 1510.03260.

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

K. Harris, C. Catlow, P. Griffiths, 2007, Faraday discussions.

Molecular dynamics simulation of the effect of pH on the adsorption of rhodamine laser dyes on TiO2 hydroxylated surfaces

S. Hamad, Á. Barranco, J. A. Mejías, 2009 .

The Si-Ge substitutional series in the chiral STW Zeolite Structure Type

S. Hamad, S. Calero, R. T. Rigo, 2018, 1807.01922.

Critical Role of Dynamic Flexibility in Ge‐Containing Zeolites: Impact on Diffusion

S. Hamad, A. R. Ruiz-Salvador, S. Calero, 2016, Chemistry.

Phase separation and surface segregation in ceria–zirconia solid solutions

U. Waghmare, S. Hamad, N. D. de Leeuw, 2010, Proceedings of the Royal Society A: Mathematical, Physical and Engineering Sciences.

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

S. Hamad, S. Calero, E. Garcia-Perez, 2011, Physical chemistry chemical physics : PCCP.

Experimental and computational studies of ZnS nanostructures

C. Catlow, S. Woodley, S. Hamad, 2009 .

Ab initio molecular dynamics investigation of proton delocalization in crown ether complexes with H3O+ and NH4+

B. Martínez-Haya, S. Hamad, A. Krallafa, 2016, Journal of Inclusion Phenomena and Macrocyclic Chemistry.

High Capacity Na–O2 Batteries: Key Parameters for Solution-Mediated Discharge

Lee Johnson, Jean-Marie Tarascon, Alexis Grimaud, 2016 .

Understanding Nanopore Window Distortions in the Reversible Molecular Valve Zeolite RHO

D. Dubbeldam, S. Hamad, A. R. Ruiz-Salvador, 2015, 1605.06338.

Tuning the separation properties of zeolitic imidazolate framework core–shell structures via post-synthetic modification

C. Téllez, Javier Sánchez-Laínez, Beatriz Zornoza, 2017 .

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.

S. Hamad, J. P. Espinós, A. Borrás, 2015, Langmuir : the ACS journal of surfaces and colloids.

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

R. Crespo‐Otero, L. M. Rodríguez-Albelo, S. Hamad, 2016, Angewandte Chemie.

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

C. Catlow, S. Hamad, C. Catlow, 2006 .

Surface Structures and Crystal Morphology of ZnS: Computational Study

C. Catlow, S. Hamad, S. Cristol, 2002 .

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

L. Lutz, A. Grimaud, J. Tarascon, 2017, ChemSusChem.

Adsorption of hydrogen sulphide on Metal-Organic Frameworks

D. Dubbeldam, S. Hamad, S. Calero, 2013 .

Controlling Thermal Expansion: A Metal–Organic Frameworks Route

D. Dubbeldam, S. Hamad, A. R. Ruiz-Salvador, 2016, Chemistry of materials : a publication of the American Chemical Society.

Symmetry-adapted configurational modelling of fractional site occupancy in solids

Ricardo Grau-Crespo, N. H. de Leeuw, C. Catlow, 2007 .

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

F. Kapteijn, J. Gascón, C. Ania, 2013 .

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

S. Hamad, A. R. Ruiz-Salvador, S. Calero, 2017 .

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

S. Bromley, S. Hamad, 2008, Chemical communications.

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

F. Kapteijn, J. Gascón, S. Hamad, 2014, Physical chemistry chemical physics : PCCP.

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

S. Hamad, S. Calero, J. M. Vicent‐Luna, 2018, Chemphyschem : a European journal of chemical physics and physical chemistry.

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

S. Hamad, A. R. Ruiz-Salvador, S. Calero, 2015, 1802.08771.

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

S. Hamad, S. Calero, J. M. Vicent‐Luna, 2018, ACS applied materials & interfaces.

ZnS bubble clusters with onion-like structures.

C Richard A Catlow, C. Catlow, S. Hamad, 2004, Chemical communications.

Bandgap Engineering in the Configurational Space of Solid Solutions via Machine Learning: (Mg,Zn)O Case Study

K. Butler, S. Hamad, Scott D. Midgley, 2021, The journal of physical chemistry letters.

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

S. Hamad, S. Calero, J. M. Vicent‐Luna, 2016, Chemphyschem : a European journal of chemical physics and physical chemistry.

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

S. Hamad, S. Calero, E. Garcia-Perez, 2011, Chemical communications.

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

S. Hamad, A. R. Ruiz-Salvador, Alex Aziz, 2015, 1510.03260.