Lista de obras - Stefan T Bromley - Dominio Público Uruguay

A theoretical study of a ZnO graphene analogue: adsorption on Ag(111) and hydrogen transport

artículo científico publicado en 2011

An extensive theoretical survey of low-density allotropy in silicon

scientific article published on 21 June 2010

Apparent scarcity of low-density polymorphs of inorganic solids

artículo científico publicado en 2010

Approaching nanoscale oxides: models and theoretical methods.

artículo científico publicado en 2009

Assessing the usefulness of transition metal carbides for hydrogenation reactions

scientific article published on 08 October 2019

Band gap variation in Prussian Blue via cation-induced structural distortion

artículo científico publicado en 2006

Bandgap engineering through nanoporosity.

artículo científico publicado en 2014

Bimetallic clusters supported on mesoporous silica: the effects of support interactions on cluster morphology

article published in 2001

Challenges in modelling the reaction chemistry of interstellar dust

artículo científico publicado en 2014

Chiral Conformation at a Molecular Level of a Propeller-Like Open-Shell Molecule on Au(111).

artículo científico publicado en 2012

Columnar-to-disk structural transition in nanoscale (SiO2)N clusters

scientific article published on 28 October 2005

Correction to Effect of Size and Structure on the Ground-State and Excited-State Electronic Structure of TiO2 Nanoparticles

artículo científico publicado en 2017

Correlation between crystal structure and mobility in organic field-effect transistors based on single crystals of tetrathiafulvalene derivatives

artículo científico publicado en 2004

Density functional studies of model cerium oxide nanoparticles

article

Dependence of charge transfer reorganization energy on carrier localisation in organic molecular crystals.

artículo científico publicado en 2007

Design of multi-functional 2D open-shell organic networks with mechanically controllable properties.

artículo científico publicado en 2016

Effect of Size and Structure on the Ground-State and Excited-State Electronic Structure of TiO2 Nanoparticles.

artículo científico publicado en 2016

Effect of cation distribution on self-diffusion of molecular hydrogen in Na3Al3Si3O12 sodalite: a molecular dynamics study

artículo científico publicado en 2004

Efficiency of Interstellar Nanodust Heating: Accurate Bottom-up Calculations of Nanosilicate Specific Heat Capacities

artículo científico publicado en 2022

Efficient preparation of TiO2 nanoparticle models using interatomic potentials

artículo científico publicado en 2019

Energetics and structures of the initial stages of nucleation of (SiO2)Nspecies: possible routes to highly symmetrical tetrahedral clusters

artículo científico publicado en 2006

Evidence for atomic mixingvia multiple intermediates during the dynamic interconversion of silicate oligomers in solution

article

Evidence for multi-polymorphic islands during epitaxial growth of ZnO on Ag(1 1 1)

artículo científico publicado en 2016

Exchange Coupling Inversion in a High-Spin Organic Triradical Molecule ⬇️

artículo científico publicado en 2016

Existence of multi-radical and closed-shell semiconducting states in post-graphene organic Dirac materials.

artículo científico publicado en 2017

Exploring Ce[sup 3+]/Ce[sup 4+] cation ordering in reduced ceria nanoparticles using interionic-potential and density-functional calculations

artículo científico publicado en 2009

From CO2 to Methanol by Hybrid QM/MM Embedding

artículo científico publicado en 2001

From cluster calculations to molecular materials: a mixed pseudopotential approach to modeling mixed-valence systems

artículo científico publicado en 2005

From monomer to monolayer: a global optimisation study of (ZnO)n nanoclusters on the Ag surface

scientific article published on 30 October 2014

Greatly facilitated oxygen vacancy formation in ceria nanocrystallites

artículo científico publicado en 2010

HOMO stabilisation in π-extended dibenzotetrathiafulvalene derivatives for their application in organic field-effect transistors.

artículo científico publicado en 2014

Hydroxylation of silica nanoclusters (SiO2)M(H2O)N, M = 4, 8, 16, 24: stability and structural trends

artículo científico publicado en 2013

Influence of intermolecular interactions on the formation of tetra(carbomethoxy)-tetrathiafulvalene assemblies

scientific article published on 01 July 2007

Interaction of SiO2 with single-walled carbon nanotubes

artículo científico publicado en 2005

Kondo effect in a neutral and stable all organic radical single molecule break junction.

artículo científico publicado en 2015

Long range coupling between defect centres in inorganic nanostructures: valence alternation pairs in nanoscale silica

artículo científico publicado en 2012

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

scientific article published on 14 July 2008

Modeling hydroxylated nanosilica: Testing the performance of ReaxFF and FFSiOH force fields.

artículo científico publicado en 2017

Modelling nano-clusters and nucleation.

scientific article published on 15 December 2009

Molecular dynamics-based approach to study the anisotropic self-diffusion of molecules in porous materials with multiple cage types: application to H2 in losod

artículo científico publicado en 2006

Molecular-dynamics analysis of the diffusion of molecular hydrogen in all-silica sodalite

artículo científico publicado en 2004

Nanofilm versus bulk polymorphism in Wurtzite materials

scientific article published on 13 June 2013

Negative differential resistance (NDR) in similar molecules with distinct redox behaviour.

artículo científico publicado en 2011

Neutral Organic Radical Formation by Chemisorption on Metal Surfaces

artículo científico publicado en 2020

Novel structures and energy spectra of hydroxylated (SiO2)8-based clusters: searching for the magic (SiO2)8O2H3- cluster.

artículo científico publicado en 2005

Octahedrality versus tetrahedrality in stoichiometric ceria nanoparticles

artículo científico publicado en 2012

On the prediction of the crystal and electronic structure of mixed-valence materials by periodic density functional calculations: the case of Prussian Blue

artículo científico publicado en 2008

One-dimensional embedded cluster approach to modeling CdS nanowires.

artículo científico publicado en 2013

Optical excitations of defects in realistic nanoscale silica clusters: comparing the performance of density functional theory using hybrid functionals with correlated wavefunction methods

artículo científico publicado en 2008

Persistence of magic cluster stability in ultra-thin semiconductor nanorods

artículo científico publicado en 2009

Point defects in ZnO

article

Predicting size-dependent emergence of crystallinity in nanomaterials: titania nanoclusters versus nanocrystals.

artículo científico publicado en 2016

Properties of hydrated TiO2 and SiO2 nanoclusters: dependence on size, temperature and water vapour pressure

scientific article published on 14 November 2018

Prospective role of multicenter bonding for efficient and selective hydrogen transport

artículo científico publicado en 2010

Prospects for a synthetic route towards well-defined stoichiometric silica nanoclusters: from siloxane to silica

Reduced ceria nanofilms from structure prediction

scientific article published on 01 March 2015

Room Temperature Methane Capture and Activation by Ni Clusters Supported on TiC(001): Effects of Metal-Carbide Interactions on the Cleavage of the C-H Bond

scientific article published on 18 March 2019

Self-diffusion of molecular hydrogen in clathrasils compared: dodecasil 3C versus sodalite

artículo científico publicado en 2005

Size dependent structural and polymorphic transitions in ZnO: from nanocluster to bulk.

artículo científico publicado en 2017

Size-Dependent Level Alignment between Rutile and Anatase TiO2 Nanoparticles: Implications for Photocatalysis.

artículo científico publicado en 2017

Stability of mixed-oxide titanosilicates: dependency on size and composition from nanocluster to bulk.

artículo científico publicado en 2017

Stardust silicate nucleation kick-started by SiO+TiO₂.

artículo científico publicado en 2013

Structural and electronic characterisation of π-extended tetrathiafulvalene derivatives as active components in field-effect transistors.

artículo científico publicado en 2016

Structure and Properties of Nanosilicates with Olivine (Mg2SiO4) N and Pyroxene (MgSiO3) N Compositions

artículo científico publicado en 2019

The effect of local environment on photoluminescence: a time-dependent density functional theory study of silanone groups on the surface of silica nanostructures

artículo científico publicado en 2009

The fate of optical excitations in small hydrated ZnS clusters: a theoretical study into the effect of hydration on the excitation and localisation of electrons in Zn4S4 and Zn6S6.

artículo científico publicado en 2011

The fate of optical excitations in small polyhedral ZnS clusters: a theoretical study of the excitation and localization of electrons in Zn4S4 and Zn6S6

artículo científico publicado en 2011

Trends in the adsorption and reactivity of hydrogen on magnesium silicate nanoclusters

artículo científico publicado en 2015

Triarylmethyl-based 2D covalent networks: virtual screening of chemical functionalisation for optimising strain-induced property control.

artículo científico publicado en 2018

Ultralow-Density Nanocage-Based Metal-Oxide Polymorphs

artículo científico publicado en 2007

Under what conditions does (SiO)N nucleation occur? A bottom-up kinetic modelling evaluation ⬇️

artículo científico publicado en 2016

Understanding H2 Formation on Hydroxylated Pyroxene Nanoclusters: Ab Initio Study of the Reaction Energetics and Kinetics

artículo científico publicado en 2019

Understanding the interplay between size, morphology and energy gap in photoactive TiO2 nanoparticles

scientific article published on 01 May 2019

Zeolite synthesis: an energetic perspective

scientific article published on 11 October 2010

Lista de obras de Stefan T Bromley

A theoretical study of a ZnO graphene analogue: adsorption on Ag(111) and hydrogen transport

An extensive theoretical survey of low-density allotropy in silicon

Apparent scarcity of low-density polymorphs of inorganic solids

Approaching nanoscale oxides: models and theoretical methods.

Assessing the usefulness of transition metal carbides for hydrogenation reactions

Band gap variation in Prussian Blue via cation-induced structural distortion

Bandgap engineering through nanoporosity.

Bimetallic clusters supported on mesoporous silica: the effects of support interactions on cluster morphology

Challenges in modelling the reaction chemistry of interstellar dust

Chiral Conformation at a Molecular Level of a Propeller-Like Open-Shell Molecule on Au(111).

Columnar-to-disk structural transition in nanoscale (SiO2)N clusters

Correction to Effect of Size and Structure on the Ground-State and Excited-State Electronic Structure of TiO2 Nanoparticles

Correlation between crystal structure and mobility in organic field-effect transistors based on single crystals of tetrathiafulvalene derivatives

Density functional studies of model cerium oxide nanoparticles

Dependence of charge transfer reorganization energy on carrier localisation in organic molecular crystals.

Design of multi-functional 2D open-shell organic networks with mechanically controllable properties.

Effect of Size and Structure on the Ground-State and Excited-State Electronic Structure of TiO2 Nanoparticles.

Effect of cation distribution on self-diffusion of molecular hydrogen in Na3Al3Si3O12 sodalite: a molecular dynamics study

Efficiency of Interstellar Nanodust Heating: Accurate Bottom-up Calculations of Nanosilicate Specific Heat Capacities

Efficient preparation of TiO2 nanoparticle models using interatomic potentials

Energetics and structures of the initial stages of nucleation of (SiO2)Nspecies: possible routes to highly symmetrical tetrahedral clusters

Evidence for atomic mixingvia multiple intermediates during the dynamic interconversion of silicate oligomers in solution

Evidence for multi-polymorphic islands during epitaxial growth of ZnO on Ag(1 1 1)

Exchange Coupling Inversion in a High-Spin Organic Triradical Molecule ⬇️

Existence of multi-radical and closed-shell semiconducting states in post-graphene organic Dirac materials.

Exploring Ce[sup 3+]/Ce[sup 4+] cation ordering in reduced ceria nanoparticles using interionic-potential and density-functional calculations

From CO2 to Methanol by Hybrid QM/MM Embedding

From cluster calculations to molecular materials: a mixed pseudopotential approach to modeling mixed-valence systems

From monomer to monolayer: a global optimisation study of (ZnO)n nanoclusters on the Ag surface

Greatly facilitated oxygen vacancy formation in ceria nanocrystallites

HOMO stabilisation in π-extended dibenzotetrathiafulvalene derivatives for their application in organic field-effect transistors.

Hydroxylation of silica nanoclusters (SiO2)M(H2O)N, M = 4, 8, 16, 24: stability and structural trends

Influence of intermolecular interactions on the formation of tetra(carbomethoxy)-tetrathiafulvalene assemblies

Interaction of SiO2 with single-walled carbon nanotubes

Kondo effect in a neutral and stable all organic radical single molecule break junction.

Long range coupling between defect centres in inorganic nanostructures: valence alternation pairs in nanoscale silica

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

Modeling hydroxylated nanosilica: Testing the performance of ReaxFF and FFSiOH force fields.

Modelling nano-clusters and nucleation.

Molecular dynamics-based approach to study the anisotropic self-diffusion of molecules in porous materials with multiple cage types: application to H2 in losod

Molecular-dynamics analysis of the diffusion of molecular hydrogen in all-silica sodalite

Nanofilm versus bulk polymorphism in Wurtzite materials

Negative differential resistance (NDR) in similar molecules with distinct redox behaviour.

Neutral Organic Radical Formation by Chemisorption on Metal Surfaces

Novel structures and energy spectra of hydroxylated (SiO2)8-based clusters: searching for the magic (SiO2)8O2H3- cluster.

Octahedrality versus tetrahedrality in stoichiometric ceria nanoparticles

On the prediction of the crystal and electronic structure of mixed-valence materials by periodic density functional calculations: the case of Prussian Blue

One-dimensional embedded cluster approach to modeling CdS nanowires.

Optical excitations of defects in realistic nanoscale silica clusters: comparing the performance of density functional theory using hybrid functionals with correlated wavefunction methods

Persistence of magic cluster stability in ultra-thin semiconductor nanorods

Point defects in ZnO

Predicting size-dependent emergence of crystallinity in nanomaterials: titania nanoclusters versus nanocrystals.

Properties of hydrated TiO2 and SiO2 nanoclusters: dependence on size, temperature and water vapour pressure

Prospective role of multicenter bonding for efficient and selective hydrogen transport

Prospects for a synthetic route towards well-defined stoichiometric silica nanoclusters: from siloxane to silica

Reduced ceria nanofilms from structure prediction

Room Temperature Methane Capture and Activation by Ni Clusters Supported on TiC(001): Effects of Metal-Carbide Interactions on the Cleavage of the C-H Bond

Self-diffusion of molecular hydrogen in clathrasils compared: dodecasil 3C versus sodalite

Size dependent structural and polymorphic transitions in ZnO: from nanocluster to bulk.

Size-Dependent Level Alignment between Rutile and Anatase TiO2 Nanoparticles: Implications for Photocatalysis.

Stability of mixed-oxide titanosilicates: dependency on size and composition from nanocluster to bulk.

Stardust silicate nucleation kick-started by SiO+TiO₂.

Structural and electronic characterisation of π-extended tetrathiafulvalene derivatives as active components in field-effect transistors.

Structure and Properties of Nanosilicates with Olivine (Mg2SiO4) N and Pyroxene (MgSiO3) N Compositions

The effect of local environment on photoluminescence: a time-dependent density functional theory study of silanone groups on the surface of silica nanostructures

The fate of optical excitations in small hydrated ZnS clusters: a theoretical study into the effect of hydration on the excitation and localisation of electrons in Zn4S4 and Zn6S6.

The fate of optical excitations in small polyhedral ZnS clusters: a theoretical study of the excitation and localization of electrons in Zn4S4 and Zn6S6

Trends in the adsorption and reactivity of hydrogen on magnesium silicate nanoclusters

Triarylmethyl-based 2D covalent networks: virtual screening of chemical functionalisation for optimising strain-induced property control.

Ultralow-Density Nanocage-Based Metal-Oxide Polymorphs

Under what conditions does (SiO)N nucleation occur? A bottom-up kinetic modelling evaluation ⬇️

Understanding H2 Formation on Hydroxylated Pyroxene Nanoclusters: Ab Initio Study of the Reaction Energetics and Kinetics

Understanding the interplay between size, morphology and energy gap in photoactive TiO2 nanoparticles

Zeolite synthesis: an energetic perspective