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List of works by Sean C Smith

A Janus MoSSe monolayer: a superior and strain-sensitive gas sensing material

A comparison of low-storage strategies for spectral analysis in dissipative systems: filter diagonalisation in the Lanczos representation and harmonic inversion of the Chebychev-order-domain autocorrelation function

A density functional theory study of CO2 and N2 adsorption on aluminium nitride single walled nanotubes

A density functional theory study on CO2 capture and activation by graphene-like boron nitride with boron vacancy

scholarly article by Yan Jiao et al published October 2011 in Catalysis Today

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

scientific article published on 16 May 2011

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

scientific article

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

Ab initio studies of hydrogen desorption from low index magnesium hydride surface

scholarly article by A.J. Du et al published May 2006 in Surface Science

Addition of diazomethane to armchair single-walled carbon nanotubes and their reaction sequences: A computational study

article

Adsorption and Dissociation of Ammonia Borane Outside and Inside Single-Walled Carbon Nanotubes: A Density Functional Theory Study

Adsorption of Carbon Dioxide and Nitrogen on Single-Layer Aluminum Nitride Nanostructures Studied by Density Functional Theory

scholarly article by Yan Jiao et al published 9 April 2010 in Journal of Physical Chemistry C

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

scientific article published on 28 December 2020

Anatase TiO2 single crystals with a large percentage of reactive facets

scientific article

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

scientific article published on 5 July 2011

Anisotropic Ripple Deformation in Phosphorene

scientific article published on 9 April 2015

Asymmetrically Decorated, Doped Porous Graphene As an Effective Membrane for Hydrogen Isotope Separation

Band-to-Band Visible-Light Photon Excitation and Photoactivity Induced by Homogeneous Nitrogen Doping in Layered Titanates

scholarly article by Gang Liu et al published 14 April 2009 in Chemistry of Materials

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

scientific article published in July 2008

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

scientific article published on 12 November 2019

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

scientific article published on 24 May 2017

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

scientific article published on 01 February 2009

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

scientific article published on 01 February 2006

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

scientific article published on 18 September 2015

Charge-controlled switchable H2 storage on conductive borophene nanosheet

scholarly article

Charge-modulated permeability and selectivity in graphdiyne for hydrogen purification

Chemically modified ribbon edge stimulated H2 dissociation: a first-principles computational study ⬇️

scientific article published on April 30, 2013

Cobalt-doped cadmium selenide colloidal nanowires

scientific article published on 06 October 2011

Computational Materials Science: Discovering and Accelerating Future Technologies

scholarly article

Computational design of two-dimensional nanomaterials for charge modulated CO2/H2 capture and/or storage

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

scientific article published on 3 September 2008

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

scientific article published on 18 November 2016

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

scientific article

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

Cooperative defect-enriched SiO2 for oxygen activation and organic dehydrogenation

scholarly article

DIFFREALWAVE: A parallel real wavepacket code for the quantum mechanical calculation of reactive state-to-state differential cross sections in atom plus diatom collisions

Density functional theory study on adsorption of Pt nanoparticle on graphene

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

Direct insights into the role of epoxy groups on cobalt sites for acidic H2O2 production

scientific article published on 21 August 2020

Dots versus Antidots: Computational Exploration of Structure, Magnetism, and Half-Metallicity in Boron−Nitride Nanostructures

scholarly article by Aijun Du et al published 2 December 2009 in Journal of the American Chemical Society

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

scientific article published on 7 June 2016

Effect of dimerization on vibrational spectra of eumelanin precursors

scientific article

Efficient Promotion of Anatase TiO2 Photocatalysis via Bifunctional Surface-Terminating Ti−O−B−N Structures

scholarly article by Gang Liu et al published 17 June 2009 in Journal of Physical Chemistry C

Efficient Water Splitting Actualized through an Electrochemistry-Induced Hetero-Structured Antiperovskite/(Oxy)Hydroxide Hybrid

scientific article published on 30 November 2020

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

scientific article published on 01 February 2014

Electrocatalytically switchable CO2 capture: first principle computational exploration of carbon nanotubes with pyridinic nitrogen.

scientific article published in February 2014

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

scientific article published on 23 December 2010

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

Encapsulated Silicene: A Robust Large-Gap Topological Insulator

scientific article published on 20 August 2015

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

scientific article published in 2011

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

scientific article published on 25 August 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.

scientific article

Facile CO Oxidation on Oxygen‐functionalized MXenes via the Mars‐van Krevelen Mechanism ⬇️

scholarly article

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

scientific article published on 06 July 2018

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

scientific article published on 01 July 2009

First principle studies of zigzag AlN nanoribbon

article by A.J. Du et al published February 2009 in Chemical Physics Letters

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

scientific article published on 12 April 2016

First-Principle Studies of the Formation and Diffusion of Hydrogen Vacancies in Magnesium Hydride

scholarly article by A. J. Du et al published June 2007 in Journal of Physical Chemistry C

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

scientific article published on 01 November 2006

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

scientific article published on 11 May 2012

First-principle studies of electronic structure and C-doping effect in boron nitride nanoribbon

article

Flexibility of Short-Strand RNA in Aqueous Solution as Revealed by Molecular Dynamics Simulation: Are A-RNA and A´-RNA Distinct Conformational Structures?

Formation and Migration of Oxygen Vacancies in SrCoO3 and Their Effect on Oxygen Evolution Reactions

Formation energies of low-indexed surfaces of tin dioxide terminated by nonmetals

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

scientific article published on 10 October 2007

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

scientific article published on 01 January 2004

Graphdiyne: a versatile nanomaterial for electronics and hydrogen purification

scientific article published on 27 September 2011

H2 purification by functionalized graphdiyne – role of nitrogen doping

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

scientific article published on 01 March 2006

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

scientific article published on 01 April 2006

Half metallicity in a zigzag double-walled nanotube nanodot: An ab initio prediction

scholarly article

Half metallicty in finite-length zigzag single walled carbon nanotube: A first-principle prediction

scholarly article

High activity and durability of novel perovskite electrocatalysts for water oxidation

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

scientific article published on 29 November 2016

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

scientific article published on 27 July 2010

How to achieve maximum charge carrier loading on heteroatom-substituted graphene nanoribbon edges: density functional theory study

Huge Lithium Storage in 2D Bilayer Structures with Point Defects

scholarly article

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

scientific article published on 01 April 2011

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

scientific article published on 27 February 2012

Hydrogen Incorporation and Storage in Well-Defined Nanocrystals of Anatase Titanium Dioxide

article

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

scientific article published on 31 July 2007

Implanting Ni-O-VOx sites into Cu-doped Ni for low-overpotential alkaline hydrogen evolution

scientific article published on 01 June 2020

Improved visible light absorption of HTaWO6 induced by nitrogen doping: An experimental and theoretical study

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

scientific article published on 05 November 2009

Interaction of Water with the Fluorine-Covered Anatase TiO2 (001) Surface

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

scientific article published on 21 July 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

Isolated Diatomic Ni-Fe Metal-Nitrogen Sites for Synergistic Electroreduction of CO2

scientific article published on 17 April 2019

Isomerization mechanism of the HcRed fluorescent protein chromophore

scientific article published on 16 July 2012

Iterative quantum computations of HO2 bound states and resonances for J = 4 and 5

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

scientific article published on 30 July 2009

Kinetic modelling of molecular hydrogen transport in microporous carbon materials

scientific article published on 28 March 2011

Lanczos subspace filter diagonalization: Homogeneous recursive filtering and a low-storage method for the calculation of matrix elements

Lattice Distortion Oriented Angular Self-Assembly of Monolayer Titania Sheets

scientific article published in 2011

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

scientific article published on 12 June 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

Lithium-metal polysulfide batteries with free-standing MoSxCy thin-film cathodes

scientific article

Materials design for electrocatalytic carbon capture

scholarly article by Xin Tan et al published 23 February 2016 in APL Materials

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

scientific article published on 4 December 2006

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

scientific article published in March 2006

Metallic and Carbon Nanotube-Catalyzed Coupling of Hydrogenation in Magnesium

scientific article published on 23 November 2007

Methane activation on Fe4 cluster: A density functional theory study

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

scientific article published on 01 June 2006

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

scientific article published on 12 April 2016

Modelling carbon membranes for gas and isotope separation ⬇️

scientific article published on April 14, 2013

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

scientific article published on 01 March 2010

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

scientific article published on 7 September 2011

N,P co-coordinated Fe species embedded in carbon hollow spheres for oxygen electrocatalysis

scholarly article

N-Doped CsTaWO6 as a New Photocatalyst for Hydrogen Production from Water Splitting Under Solar Irradiation

article

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

scientific article published on 29 November 2011

Nanosized anatase TiO2 single crystals for enhanced photocatalytic activity

scientific article published on 27 November 2009

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

scientific article

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

scientific article published on 27 May 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

scientific article published on 18 April 2011

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

scientific article published on 01 May 2007

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

scientific article published in May 2007

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

scientific article published on 13 February 2017

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

scientific article published on 12 December 2018

Phosphorene: Fabrication, Properties, and Applications

scientific article published on 06 July 2015

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

scientific article

Preparation of new sulfur-doped and sulfur/nitrogen co-doped CsTaWO6 photocatalysts for hydrogen production from water under visible light

article

Processable Surface Modification of Nickel-Heteroatom (N, S) Bridge Sites for Promoted Alkaline Hydrogen Evolution

scientific article published on 07 December 2018

Pyrite-type ruthenium disulfide with tunable disorder and defects enables ultra-efficient overall water splitting

scholarly article

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

scientific article published on 19 January 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

scientific article published on 07 August 2008

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

scientific article published on 27 March 2008

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

scientific article published in April 2010

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

scientific article published on 01 January 2008

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

scientific article published on 18 March 2009

Quantum spin Hall effect and topological phase transition in two-dimensional square transition-metal dichalcogenides

scientific article published on 25 August 2015

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

scientific article published on 25 January 2007

Recent developments in the quantum dynamical characterization of unimolecular resonances

Role of Lithium Vacancies in Accelerating the Dehydrogenation Kinetics on a LiBH4(010) Surface:  An Ab Initio Study

Role of charge in destabilizingAlH4andBH4complex anions for hydrogen storage applications:Ab initiodensity functional calculations

scholarly article in Physical Review B, vol. 74 no. 19, November 2006

Single-phase perovskite oxide with super-exchange induced atomic-scale synergistic active centers enables ultrafast hydrogen evolution

scientific article published on 09 November 2020

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

scientific article published in March 2009

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

scientific article published in August 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

scientific article published on 01 October 2006

Strong Interaction between Gold and Anatase TiO2(001) Predicted by First Principle Studies

Structural and Electronic Properties of Layered Arsenic and Antimony Arsenide

scientific article published on 13 March 2015

Structural and Relaxation Effects in Proton Wire Energetics: Model Studies of the Green Fluorescent Protein Photocycle

article published in 2010

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

scientific article published in July 2010

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

scientific article published in April 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

scientific article published on 01 June 2010

Super-Exchange Interaction Induced Overall Optimization in Ferromagnetic Perovskite Oxides Enables Ultrafast Water Oxidation

scientific article published on 12 August 2019

Surface Reconstruction of Ultrathin Palladium Nanosheets during Electrocatalytic CO2 Reduction

scientific article published on 26 July 2020

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

scientific article published on 20 February 2013

Synthesis and Characterization of Colloidal Core-Shell Semiconductor Nanowires

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

scientific article published on 01 August 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

scientific article published in March 2006

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

scientific article published on 22 March 2005

The Role of Atomic Vacancy on Water Dissociation over Titanium Dioxide Nanosheet: A Density Functional Theory Study

scholarly article by Chenghua Sun et al published 17 January 2012 in Journal of Physical Chemistry C

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

scientific article published on 01 September 2005

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

scientific article published on 25 May 2017

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

scientific article published in 2010

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

scientific article published on 26 August 2009

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

scientific article published on 22 June 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

scientific article published in Nature Communications

The location of Ti atom in sodium alanate: an ab initio spin-polarised study

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

scientific article

The mechanism of dehydration in chromophore maturation of wild-type green fluorescent protein: A theoretical study

The mechanism of oxidation in chromophore maturation of wild-type green fluorescent protein: a theoretical study

scientific article published on 8 May 2017

The origin of low workfunctions in OH terminated MXenes

scientific article published on 23 May 2017

The role of V2O5 on the dehydrogenation and hydrogenation in magnesium hydride: An ab initio study

scientific article published on 21 April 2008

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

scientific article

Theoretical study of two states reactivity of methane activation on iron atom and iron dimer

Titania-water interactions: a review of theoretical studies

article

Ultrasmall Water-Soluble and Biocompatible Magnetic Iron Oxide Nanoparticles as Positive and Negative Dual Contrast Agents

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

scientific article published on 16 June 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

Understanding the high activity of mildly reduced graphene oxide electrocatalysts in oxygen reduction to hydrogen peroxide

scholarly article

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

scientific article published on 01 July 2005

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

scientific article published on August 2010

Unusual synergistic effect in layered Ruddlesden-Popper oxide enables ultrafast hydrogen evolution

scientific article published in Nature Communications

Vacancy mediated desorption of hydrogen from a sodium alanate surface: An ab initio spin-polarized study

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

scientific article published on 09 August 2005

Versatile electrocatalytic processes realized by Ni, Co and Fe alloyed core coordinated carbon shells

scholarly article

p-Doped Graphene/Graphitic Carbon Nitride Hybrid Electrocatalysts: Unraveling Charge Transfer Mechanisms for Enhanced Hydrogen Evolution Reaction Performance

article published in 2016

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