Lista de obras - Sean C Smith - Dominio Público Uruguay

A formation mechanism of oxygen vacancies in a MnO2 monolayer: a DFT + U study

artículo científico publicado en 2011

A structural basis for the pH-dependent increase in fluorescence efficiency of chromoproteins

artículo científico publicado en 2007

Ab initio modelling of basal plane oxidation of graphenes and implications for modelling char combustion

An Ultra-Long-Life Flexible Lithium-Sulfur Battery with Lithium Cloth Anode and Polysulfone-Functionalized Separator

artículo científico publicado en 2020

Anatase TiO2 single crystals with a large percentage of reactive facets

artículo científico publicado en 2008

Anatomy of the S(1D) + H2 reaction: the dynamics on two new potential energy surfaces from quantum dynamics calculations.

artículo científico publicado en 2011

Anisotropic Ripple Deformation in Phosphorene

artículo científico publicado en 2015

Bandgap narrowing of titanium oxide nanosheets: homogeneous doping of molecular iodine for improved photoreactivity

scholarly article by Gang Liu et al published 2011 in Journal of Materials Chemistry

Bond selection in the photoisomerization reaction of anionic green fluorescent protein and kindling fluorescent protein chromophore models

artículo científico publicado en 2008

Boosting Oxygen Evolution Reaction by Creating Both Metal Ion and Lattice-Oxygen Active Sites in a Complex Oxide

artículo científico publicado en 2019

Borophene as a Promising Material for Charge-Modulated Switchable CO2 Capture.

artículo científico publicado en 2017

C-BN Single-Walled Nanotubes from Hybrid Connection of BN/C Nanoribbons: Prediction by ab initio Density Functional Calculations

artículo científico publicado en 2009

Catalytic Effects of Subsurface Carbon in the Chemisorption of Hydrogen on a Mg(0001) Surface: an Ab-initio Study

artículo científico publicado en 2006

Charge Modulation in Graphitic Carbon Nitride as a Switchable Approach to High-Capacity Hydrogen Storage.

artículo científico publicado en 2015

Cobalt-doped cadmium selenide colloidal nanowires

artículo científico publicado en 2011

Computational study of methyl derivatives of ammonia borane for hydrogen storage.

artículo científico publicado en 2008

Conductive Boron-Doped Graphene as an Ideal Material for Electrocatalytically Switchable and High-Capacity Hydrogen Storage.

artículo científico publicado en 2016

Conductive Graphitic Carbon Nitride as an Ideal Material for Electrocatalytically Switchable CO2 Capture.

artículo científico publicado en 2015

Converged quantum calculations of HO2 bound states and resonances for J=6 and 10

scientific article published on 01 May 2004

Convergent Proton-Transfer Photocycles Violate Mirror-Image Symmetry in a Key Melanin Monomer

scientific article published on 10 May 2007

Design guidelines for transition metals as interstitial emitters in silicon nanocrystals to tune photoluminescence properties: zinc as biocompatible example

scientific article published on 17 September 2020

Dynamical Interactions of 5-Fluorouracil Drug with Dendritic Peptide Vectors: The Impact of Dendrimer Generation, Charge, Counterions, and Structured Water

artículo científico publicado en 2016

Effect of dimerization on vibrational spectra of eumelanin precursors

artículo científico publicado en 2008

Electrocatalytically Switchable CO2Capture: First Principle Computational Exploration of Carbon Nanotubes with Pyridinic Nitrogen

scientific article published on 01 February 2014

Electronic Functionality in Graphene-Based Nanoarchitectures: Discovery and Design via First-Principles Modeling

artículo científico publicado en 2010

Electroreduction of CO2 to CO on a Mesoporous Carbon Catalyst with Progressively Removed Nitrogen Moieties

Encapsulated Silicene: A Robust Large-Gap Topological Insulator

artículo científico publicado en 2015

Energy dependent dynamics of the O(1D) + HCl reaction: A quantum, quasiclassical and statistical study

artículo científico publicado en 2011

Exact and truncated Coriolis coupling calculations for the S(1D)+HD reaction employing the ground adiabatic electronic state

artículo científico publicado en 2010

Experimental and theoretical studies of ion-molecule reactions ⬇️

1989 doctoral thesis by Sean Campbell Smith at University of Canterbury

Extraordinary water adsorption characteristics of graphene oxide.

artículo científico publicado en 2018

Fermi Level Determination for Charged Systems via Recursive Density of States Integration

artículo científico publicado en 2018

First Principle Study of Hydrogenation of MgB 2 : An Important Step Toward Reversible Hydrogen Storage in the Coupled LiBH 4 /MgH 2 System

artículo científico publicado en 2009

First-Principle Framework for Total Charging Energies in Electrocatalytic Materials and Charge-Responsive Molecular Binding at Gas-Surface Interfaces.

artículo científico publicado en 2016

First-Principle Study of Adsorption of Hydrogen on Ti-Doped Mg(0001) Surface

artículo científico publicado en 2006

First-Principles Prediction of Metal-Free Magnetism and Intrinsic Half-Metallicity in Graphitic Carbon Nitride

artículo científico publicado en 2012

Formation of Single-Walled Carbon Nanotube via the Interaction of Graphene Nanoribbons: Ab Initio Density Functional Calculations

artículo científico publicado en 2007

Full S matrix calculation via a single real-symmetric Lanczos recursion: The Lanczos artificial boundary inhomogeneity method

artículo científico publicado en 2004

Graphdiyne: a versatile nanomaterial for electronics and hydrogen purification

artículo científico publicado en 2011

HO2Ro-Vibrational Bound-State Calculations for Large Angular Momentum:J= 30, 40, and 50†

artículo científico publicado en 2006

HOCl Ro-Vibrational Bound-State Calculations for Nonzero Total Angular Momentum†

scientific article published on 01 April 2006

High-mobility anisotropic transport in few-layer γ-B28 films

artículo científico publicado en 2016

Higher charge/discharge rates of lithium-ions across engineered TiO2 surfaces leads to enhanced battery performance

artículo científico publicado en 2010

Hybrid Graphene/Titania Nanocomposite: Interface Charge Transfer, Hole Doping, and Sensitization for Visible Light Response

artículo científico publicado en 2011

Hybrid graphene and graphitic carbon nitride nanocomposite: gap opening, electron-hole puddle, interfacial charge transfer, and enhanced visible light response.

artículo científico publicado en 2012

Hydrogen Spillover Mechanism on a Pd-Doped Mg Surface as Revealed by ab initio Density Functional Calculation

artículo científico publicado en 2007

Integral and differential cross sections for the S(1D)+HD reaction employing the ground adiabatic electronic state

scientific article published on 05 November 2009

Interfacing BiVO4 with Reduced Graphene Oxide for Enhanced Photoactivity: A Tale of Facet Dependence of Electron Shuttling

artículo científico publicado en 2016

Intrinsic ultrasmall nanoscale silicon turns n-/p-type with SiO/SiN-coating

scientific article published on 23 August 2018

Iodine doped anatase TiO2 photocatalyst with ultra-long visible light response: correlation between geometric/electronic structures and mechanisms

article

Isomerization mechanism of the HcRed fluorescent protein chromophore

artículo científico publicado en 2012

Kinetic isotope effect for ground state proton transfer in the green fluorescent protein: a quantum-kinetic model

artículo científico publicado en 2009

Kinetic modelling of molecular hydrogen transport in microporous carbon materials

artículo científico publicado en 2011

Layered Graphene-Hexagonal BN Nanocomposites: Experimentally Feasible Approach to Charge-Induced Switchable CO2 Capture

artículo científico publicado en 2015

Light, Catalyst, Activation: Boosting Catalytic Oxygen Activation Using a Light Pretreatment Approach

Lithium-Catalyzed Dehydrogenation of Ammonia Borane within Mesoporous Carbon Framework for Chemical Hydrogen Storage

article by Li Li et al published 23 January 2009 in Advanced Functional Materials

Mechanistic aspects of proton chain transfer in the green fluorescent protein. Part II. A comparison of minimal quantum chemical models

artículo científico publicado en 2006

Mechanistic aspects of proton chain transfer: a computational study for the green fluorescent protein chromophore

artículo científico publicado en 2006

Metallic and Carbon Nanotube-Catalyzed Coupling of Hydrogenation in Magnesium

artículo científico publicado en 2007

Mg-Based Nanocomposites with High Capacity and Fast Kinetics for Hydrogen Storage

artículo científico publicado en 2006

Mobile Polaronic States in α-MoO3: An ab Initio Investigation of the Role of Oxygen Vacancies and Alkali Ions

artículo científico publicado en 2016

Modelling carbon membranes for gas and isotope separation

artículo científico publicado en 2013

Multifunctional Porous Graphene for Nanoelectronics and Hydrogen Storage: New Properties Revealed by First Principle Calculations

artículo científico publicado en 2010

Multiple hydrogen-bonded complexes based on 2-ureido-4[1H]-pyrimidinone: a theoretical study

artículo científico publicado en 2011

Nanoporous Graphitic-C3N4@Carbon Metal-Free Electrocatalysts for Highly Efficient Oxygen Reduction

artículo científico publicado en 2011

Nanosized anatase TiO2 single crystals for enhanced photocatalytic activity

artículo científico publicado en 2009

New Family of Quantum Spin Hall Insulators in Two-dimensional Transition-Metal Halide with Large Nontrivial Band Gaps ⬇️

artículo científico publicado en 2015

New Insights on the Mechanism of Cyclization in Chromophore Maturation of Wild-Type Green Fluorescence Protein: A Computational Study

artículo científico publicado en 2016

Nitrogen Doped Carbon Nanosheets Coupled Nickel-Carbon Pyramid Arrays Toward Efficient Evolution of Hydrogen

scholarly article by Xunyu Lu et al published 19 July 2017 in Advanced Sustainable Systems

Nitrogen doping in ion-exchangeable layered tantalate towards visible-light induced water oxidation

artículo científico publicado en 2011

OH-Initiated Oxidation of Toluene. 1. Quantum Chemistry Investigation of the Reaction Path†

artículo científico publicado en 2007

OH-initiated oxidation of toluene. 2. Master equation simulation of toluene oxide isomerization

artículo científico publicado en 2007

On the mechanism of gas adsorption for pristine, defective and functionalized graphene.

artículo científico publicado en 2017

Oxygen Electrocatalysis at MnIII–Ox–C Hybrid Heterojunction: An Electronic Synergy or Cooperative Catalysis?

artículo científico publicado en 2018

Phosphorene: Fabrication, Properties, and Applications

artículo científico

Photocatalytic Hydrogen Production from Water Using N-Doped Ba5Ta4O15 under Solar Irradiation

article

Photodissociation of benzene under collision-free conditions: an ab initio/Rice-Ramsperger-Kassel-Marcus study

artículo científico publicado en 2004

QM/MM studies of structural and energetic properties of the far-red fluorescent protein HcRed

artículo científico publicado en 2010

Quantum Mechanical Calculation of Energy Dependence of OCl/OH Product Branching Ratio and Product Quantum State Distributions for the O(1D) + HCl Reaction on All Three Contributing Electronic State Potential Energy Surfaces

artículo científico publicado en 2008

Quantum calculation of ro-vibrational states: methodology and DOCl application results

artículo científico publicado en 2008

Quantum chemical characterization of low-lying excited states of an aryl peroxycarbonate: mechanistic implications for photodissociation

artículo científico publicado en 2010

Quantum dynamical study of the O(D1)+HCl reaction employing three electronic state potential energy surfaces

artículo científico publicado en 2008

Quantum mechanical study of atomic hydrogen interaction with a fluorinated boron-substituted coronene radical

artículo científico publicado en 2009

Radiationless decay of red fluorescent protein chromophore models via twisted intramolecular charge-transfer states

artículo científico publicado en 2007

Solvothermal synthesis and photoreactivity of anatase TiO(2) nanosheets with dominant {001} facets.

artículo científico publicado en 2009

State-to-state reaction probabilities for the H+O2(v,j)-->O+OH(v',j') reaction on three potential energy surfaces.

artículo científico publicado en 2007

State-to-state reactive differential cross sections for the H+H2→H2+H reaction on five different potential energy surfaces employing a new quantum wavepacket computer code: DIFFREALWAVE

artículo científico publicado en 2006

Structural and Electronic Properties of Layered Arsenic and Antimony Arsenide

artículo científico publicado en 2015

Structure and Dynamics of Multiple Cationic Vectors−siRNA Complexation by All-Atomic Molecular Dynamics Simulations

article

Structure, dynamics, and energetics of siRNA-cationic vector complexation: a molecular dynamics study

artículo científico publicado en 2010

Structured water in polyelectrolyte dendrimers: understanding small angle neutron scattering results through atomistic simulation

artículo científico publicado en 2012

Study of the H+O2 reaction by means of quantum mechanical and statistical approaches: The dynamics on two different potential energy surfaces

article

Sulfur doped anatase TiO2 single crystals with a high percentage of {001} facets

artículo científico publicado en 2010

Surface-Induced Orientation Control of CuPc Molecules for the Epitaxial Growth of Highly Ordered Organic Crystals on Graphene

artículo científico publicado en 2013

Synthesis, optical properties and theoretical modelling of discrete emitting states in doped silicon nanocrystals for bioimaging

artículo científico publicado en 2018

Tetragonal bismuth bilayer: a stable and robust quantum spin hall insulator

The 2.0 angstroms crystal structure of a pocilloporin at pH 3.5: the structural basis for the linkage between color transition and halide binding

artículo científico publicado en 2006

The 2.1A crystal structure of the far-red fluorescent protein HcRed: inherent conformational flexibility of the chromophore

artículo científico publicado en 2005

The Role of Ti as a Catalyst for the Dissociation of Hydrogen on a Mg(0001) Surface

artículo científico publicado en 2005

The controlled disassembly of mesostructured perovskites as an avenue to fabricating high performance nanohybrid catalysts

artículo científico publicado en 2017

The dynamics of the H++ D2reaction: a comparison of quantum mechanical wavepacket, quasi-classical and statistical-quasi-classical results

artículo científico publicado en 2010

The effect of Fe doping on adsorption of CO2/N2within carbon nanotubes: a density functional theory study with dispersion corrections

artículo científico publicado en 2009

The effect of pH on PAMAM dendrimer–siRNA complexation — Endosomal considerations as determined by molecular dynamics simulation

artículo científico publicado en 2011

The effects of J-gate potential and interfaces on donor exchange coupling in the Kane quantum computer architecture

The isotopic effects of deuteration on optoelectronic properties of conducting polymers

artículo científico publicado en 2014

The mechanism of cyclization in chromophore maturation of green fluorescent protein: a theoretical study

artículo científico publicado en 2010

The origin of low workfunctions in OH terminated MXenes

artículo científico publicado en 2017

Theoretical studies of chromophore maturation in the wild-type green fluorescent protein: ONIOM(DFT:MM) investigation of the mechanism of cyclization

artículo científico publicado en 2012

Understanding the Charge Transfer at the Interface of Electron Donors and Acceptors: TTF-TCNQ as an Example.

artículo científico publicado en 2017

Understanding the Enhancement in Photoelectrochemical Properties of Photocatalytically Prepared TiO2-Reduced Graphene Oxide Composite

scholarly article by Nicholas J. Bell et al published 9 March 2011 in Journal of Physical Chemistry C

Unimolecular rovibrational bound and resonance states for large angular momentum: J=20 calculations for HO2

artículo científico publicado en 2005

Unique electronic structure induced high photoreactivity of sulfur-doped graphitic C3N4.

artículo científico publicado en 2010

Van der Waals-corrected density functional theory: benchmarking for hydrogen–nanotube and nanotube–nanotube interactions

scientific article published on 09 August 2005

Lista de obras de Sean C Smith

A formation mechanism of oxygen vacancies in a MnO2 monolayer: a DFT + U study

A structural basis for the pH-dependent increase in fluorescence efficiency of chromoproteins

Ab initio modelling of basal plane oxidation of graphenes and implications for modelling char combustion

An Ultra-Long-Life Flexible Lithium-Sulfur Battery with Lithium Cloth Anode and Polysulfone-Functionalized Separator

Anatase TiO2 single crystals with a large percentage of reactive facets

Anatomy of the S(1D) + H2 reaction: the dynamics on two new potential energy surfaces from quantum dynamics calculations.

Anisotropic Ripple Deformation in Phosphorene

Bandgap narrowing of titanium oxide nanosheets: homogeneous doping of molecular iodine for improved photoreactivity

Bond selection in the photoisomerization reaction of anionic green fluorescent protein and kindling fluorescent protein chromophore models

Boosting Oxygen Evolution Reaction by Creating Both Metal Ion and Lattice-Oxygen Active Sites in a Complex Oxide

Borophene as a Promising Material for Charge-Modulated Switchable CO2 Capture.

C-BN Single-Walled Nanotubes from Hybrid Connection of BN/C Nanoribbons: Prediction by ab initio Density Functional Calculations

Catalytic Effects of Subsurface Carbon in the Chemisorption of Hydrogen on a Mg(0001) Surface: an Ab-initio Study

Charge Modulation in Graphitic Carbon Nitride as a Switchable Approach to High-Capacity Hydrogen Storage.

Cobalt-doped cadmium selenide colloidal nanowires

Computational study of methyl derivatives of ammonia borane for hydrogen storage.

Conductive Boron-Doped Graphene as an Ideal Material for Electrocatalytically Switchable and High-Capacity Hydrogen Storage.

Conductive Graphitic Carbon Nitride as an Ideal Material for Electrocatalytically Switchable CO2 Capture.

Converged quantum calculations of HO2 bound states and resonances for J=6 and 10

Convergent Proton-Transfer Photocycles Violate Mirror-Image Symmetry in a Key Melanin Monomer

Design guidelines for transition metals as interstitial emitters in silicon nanocrystals to tune photoluminescence properties: zinc as biocompatible example

Dynamical Interactions of 5-Fluorouracil Drug with Dendritic Peptide Vectors: The Impact of Dendrimer Generation, Charge, Counterions, and Structured Water

Effect of dimerization on vibrational spectra of eumelanin precursors

Electrocatalytically Switchable CO2Capture: First Principle Computational Exploration of Carbon Nanotubes with Pyridinic Nitrogen

Electronic Functionality in Graphene-Based Nanoarchitectures: Discovery and Design via First-Principles Modeling

Electroreduction of CO2 to CO on a Mesoporous Carbon Catalyst with Progressively Removed Nitrogen Moieties

Encapsulated Silicene: A Robust Large-Gap Topological Insulator

Energy dependent dynamics of the O(1D) + HCl reaction: A quantum, quasiclassical and statistical study

Exact and truncated Coriolis coupling calculations for the S(1D)+HD reaction employing the ground adiabatic electronic state

Experimental and theoretical studies of ion-molecule reactions ⬇️

Extraordinary water adsorption characteristics of graphene oxide.

Fermi Level Determination for Charged Systems via Recursive Density of States Integration

First Principle Study of Hydrogenation of MgB 2 : An Important Step Toward Reversible Hydrogen Storage in the Coupled LiBH 4 /MgH 2 System

First-Principle Framework for Total Charging Energies in Electrocatalytic Materials and Charge-Responsive Molecular Binding at Gas-Surface Interfaces.

First-Principle Study of Adsorption of Hydrogen on Ti-Doped Mg(0001) Surface

First-Principles Prediction of Metal-Free Magnetism and Intrinsic Half-Metallicity in Graphitic Carbon Nitride

Formation of Single-Walled Carbon Nanotube via the Interaction of Graphene Nanoribbons: Ab Initio Density Functional Calculations

Full S matrix calculation via a single real-symmetric Lanczos recursion: The Lanczos artificial boundary inhomogeneity method

Graphdiyne: a versatile nanomaterial for electronics and hydrogen purification

HO2Ro-Vibrational Bound-State Calculations for Large Angular Momentum:J= 30, 40, and 50†

HOCl Ro-Vibrational Bound-State Calculations for Nonzero Total Angular Momentum†

High-mobility anisotropic transport in few-layer γ-B28 films

Higher charge/discharge rates of lithium-ions across engineered TiO2 surfaces leads to enhanced battery performance

Hybrid Graphene/Titania Nanocomposite: Interface Charge Transfer, Hole Doping, and Sensitization for Visible Light Response

Hybrid graphene and graphitic carbon nitride nanocomposite: gap opening, electron-hole puddle, interfacial charge transfer, and enhanced visible light response.

Hydrogen Spillover Mechanism on a Pd-Doped Mg Surface as Revealed by ab initio Density Functional Calculation

Integral and differential cross sections for the S(1D)+HD reaction employing the ground adiabatic electronic state

Interfacing BiVO4 with Reduced Graphene Oxide for Enhanced Photoactivity: A Tale of Facet Dependence of Electron Shuttling

Intrinsic ultrasmall nanoscale silicon turns n-/p-type with SiO/SiN-coating

Iodine doped anatase TiO2 photocatalyst with ultra-long visible light response: correlation between geometric/electronic structures and mechanisms

Isomerization mechanism of the HcRed fluorescent protein chromophore

Kinetic isotope effect for ground state proton transfer in the green fluorescent protein: a quantum-kinetic model

Kinetic modelling of molecular hydrogen transport in microporous carbon materials

Layered Graphene-Hexagonal BN Nanocomposites: Experimentally Feasible Approach to Charge-Induced Switchable CO2 Capture

Light, Catalyst, Activation: Boosting Catalytic Oxygen Activation Using a Light Pretreatment Approach

Lithium-Catalyzed Dehydrogenation of Ammonia Borane within Mesoporous Carbon Framework for Chemical Hydrogen Storage

Mechanistic aspects of proton chain transfer in the green fluorescent protein. Part II. A comparison of minimal quantum chemical models

Mechanistic aspects of proton chain transfer: a computational study for the green fluorescent protein chromophore

Metallic and Carbon Nanotube-Catalyzed Coupling of Hydrogenation in Magnesium

Mg-Based Nanocomposites with High Capacity and Fast Kinetics for Hydrogen Storage

Mobile Polaronic States in α-MoO3: An ab Initio Investigation of the Role of Oxygen Vacancies and Alkali Ions

Modelling carbon membranes for gas and isotope separation

Multifunctional Porous Graphene for Nanoelectronics and Hydrogen Storage: New Properties Revealed by First Principle Calculations

Multiple hydrogen-bonded complexes based on 2-ureido-4[1H]-pyrimidinone: a theoretical study

Nanoporous Graphitic-C3N4@Carbon Metal-Free Electrocatalysts for Highly Efficient Oxygen Reduction

Nanosized anatase TiO2 single crystals for enhanced photocatalytic activity

New Family of Quantum Spin Hall Insulators in Two-dimensional Transition-Metal Halide with Large Nontrivial Band Gaps ⬇️

New Insights on the Mechanism of Cyclization in Chromophore Maturation of Wild-Type Green Fluorescence Protein: A Computational Study

Nitrogen Doped Carbon Nanosheets Coupled Nickel-Carbon Pyramid Arrays Toward Efficient Evolution of Hydrogen

Nitrogen doping in ion-exchangeable layered tantalate towards visible-light induced water oxidation

OH-Initiated Oxidation of Toluene. 1. Quantum Chemistry Investigation of the Reaction Path†

OH-initiated oxidation of toluene. 2. Master equation simulation of toluene oxide isomerization

On the mechanism of gas adsorption for pristine, defective and functionalized graphene.

Oxygen Electrocatalysis at MnIII–Ox–C Hybrid Heterojunction: An Electronic Synergy or Cooperative Catalysis?

Phosphorene: Fabrication, Properties, and Applications

Photocatalytic Hydrogen Production from Water Using N-Doped Ba5Ta4O15 under Solar Irradiation

Photodissociation of benzene under collision-free conditions: an ab initio/Rice-Ramsperger-Kassel-Marcus study

QM/MM studies of structural and energetic properties of the far-red fluorescent protein HcRed

Quantum Mechanical Calculation of Energy Dependence of OCl/OH Product Branching Ratio and Product Quantum State Distributions for the O(1D) + HCl Reaction on All Three Contributing Electronic State Potential Energy Surfaces