List of works - Nicholas Harrison

A combined thermodynamics and first principles study of the electronic, lattice and magnetic contributions to the magnetocaloric effect in La0.75Ca0.25MnO3

A defective graphene phase predicted to be a room temperature ferromagnetic semiconductor

A density functional study of lithium bulk and surfaces

A hybrid-exchange density functional study of the bonding and electronic structure in bulk CuFeS2.

scientific article

A new phase of lithiated titania predicted from first principles

A quantum mechanical study of water adsorption on the (110) surfaces of rutile SnO2 and TiO2: investigating the effects of intermolecular interactions using hybrid-exchange density functional theory

scientific article published on 30 June 2014

A quantum-mechanical study of the adsorption of prototype dye molecules on rutile-TiO2(110): a comparison between catechol and isonicotinic acid

scientific article published on 16 November 2012

A super-cell approach for the study of localized defects in solids: carbon substitution in bulk silicon

Ab initio calculation of the MgO(100) interaction with He and Ne: a HF + MP2 and HF + MP2(B3LYP) comparison

scientific article published on 28 September 2011

Ab initio simulation of molecular processes on oxide surfaces

Ab initio study of MnO and NiO

scientific article published on 01 August 1994

Ab initio study of ZnO (101¯0) surface relaxation

scientific article published on 01 April 1994

Ab initio study of high pressure phase transition in GaN

Ab initiocomplex band structure of conjugated polymers: Effects of hydrid density functional theory andGWschemes

scholarly article in Physical Review B, vol. 85 no. 23, June 2012

Ab initiodetermination of the bulk properties of MgO

scientific article published on 01 April 1994

Ab initiostudy of the surface and interfacial properties of a layered MgO/NiO film

scientific article published on 01 August 1995

Ab initiotheory of magnetic interactions at surfaces

Absorption characteristics of a quantum dot array induced intermediate band: Implications for solar cell design

Adsorption of HF and HCl on the beta-AlF3 (100) surface

scientific article

Aluminum chloride as a solid is not a strong Lewis acid

scientific article published in April 2006

An ab initio Hartree–Fock study of α-MoO3

An ab initio study of oxygen adsorption on tin dioxide

An alternative approach for the calculation of correlation energy in periodic systems: a hybrid MP2(B3LYP) study of the He–MgO(100) interaction

scientific article published on 10 March 2011

An experimental and theoretical investigation of the electronic structure of CdO

Anab InitioHartree−Fock Study of the Cubic and Tetragonal Phases of Bulk Tungsten Trioxide

scholarly article by Furio Corà et al published January 1996 in Journal of the American Chemical Society

Approaching an exact treatment of electronic correlations at solid surfaces: The binding energy of the lowest bound state of helium adsorbed on MgO(100)

article

Atomic structure of the (001) surface of CuGaSe2

Calculating charged defects using CRYSTAL

Characterising MgF2 surfaces with CO adsorption calculations

Characterization of Lewis acid sites on the (100) surface of beta-AlF3: Ab initio calculations of NH3 adsorption.

scientific article published in June 2008

Chemical Descriptors of Yttria-Stabilized Zirconia at Low Defect Concentration: An ab Initio Study

scientific article published on 29 May 2015

Chemistry of defect induced photoluminescence in chalcopyrites: The case of CuAlS2

Comment on “2D Atomic Mapping of Oxidation States in Transition Metal Oxides by Scanning Transmission Electron Microscopy and Electron Energy-Loss Spectroscopy”

scientific article published in Physical Review Letters

Comment on “About the calculation of exchange coupling constants using density-functional theory: The role of the self-interaction error” [J. Chem. Phys. 123, 164110 (2005)]

scientific article published on 01 March 2006

Comment on “First-principles study of the influence of (110)-oriented strain on the ferroelectric properties of rutile TiO2”

scholarly article in Physical Review B, vol. 88 no. 13, October 2013

Comparison of a combined quantum mechanics/interatomic potential function approach with its periodic quantum-mechanical limit: Proton siting and ammonia adsorption in zeolite chabazite

scholarly article by Martin Paul Brändle et al published 15 December 1998 in Journal of Chemical Physics

Composition and structure of the alpha-AlF3(0001) surface

scientific article

Correlation functional estimates of the dispersion intraction in semi-ionic compounds

article

Corrosion Protection through Naturally Occurring Films: New Insights from Iron Carbonate

scientific article published on 29 August 2019

Defect physics ofCuGaS2

scholarly article in Physical Review B, vol. 81 no. 20, May 2010

Density functional study of the magnetic coupling inV(TCNE)2

scholarly article in Physical Review B, vol. 79 no. 8, February 2009

Density-functional simulations of lithium intercalation in rutile

scholarly article in Physical Review B, vol. 65 no. 23, June 2002

Diffraction of helium on MgO(100) surface calculated from first-principles

article

Dynamics of Paramagnetic Metallofullerenes in Carbon Nanotube Peapods

article

Dynamics of single Fe atoms in graphene vacancies

scientific article published on 21 March 2013

Effect of Diffusion on Lithium Intercalation in Titanium Dioxide

scientific article published in Physical Review Letters

Effects of Doping on Electronic Structure and Correlations in Carbon Peapods

scientific article published on 01 May 2009

Electrochemical Characterization and Quantified Surface Termination Obtained by Low Energy Ion Scattering and X-ray Photoelectron Spectroscopy of Orthorhombic and Rhombohedral LaMnO3 Powders

article published in 2015

Electronic and Optical Structure of Wurtzite CuInS2

Electronic structure of Lewis acid sites on high surface area aluminium fluorides: a combined XPS and ab initio investigation.

scientific article published in July 2009

Electronic structure of QD arrays: application to intermediate-band solar cells

Electronic structure of theTi4O7Magnéli phase

scholarly article in Physical Review B, vol. 79 no. 24, June 2009

Electrons in partially ordered alloys-Ag0.5Zn0.5

Equal channel angular pressing of elemental & alloyed P/M aluminium systems

doctoral thesis

Excerpt from the Second Lagoon: A Memorandum to John Isaacs, from the Revolutions Per Minute (The Art Record)

print by Helen Mayer Harrison

First principles characterisation of aluminium trifluoride catalysts

First-principles calculations of the phase stability ofTiO2

article by Joseph Muscat et al published 11 June 2002 in Physical Review B

First-principles optical response of semiconductors and oxide materials

scholarly article in Physical Review B, vol. 83 no. 19, May 2011

First-principles study of H intercalation in rutileTiO2

scholarly article in Physical Review B, vol. 70 no. 16, October 2004

Growth of Epitaxial Oxide Thin Films on Graphene.

scientific article

Half-metallicity in the ferrimagnetNb(TCNE)2from first principles

scholarly article in Physical Review B, vol. 82 no. 22, December 2010

He-atom scattering from MgO(100): calculating diffraction peak intensities with a semi ab initio potential

scientific article published on 12 July 2011

High-resolution DNA analysis of human embryonic stem cell lines reveals culture-induced copy number changes and loss of heterozygosity

article

High-temperature antiferromagnetism in molecular semiconductor thin films and nanostructures.

scientific article published on January 2014

Identification of possible Lewis acid sites on the β-AlF3(100) surface: an ab initio total energy study

scientific article published on 01 December 2005

Influence of background carriers on magnetic properties of Mn-doped dilute magnetic Si

Influence of water intercalation and hydration on chemical decomposition and ion transport in methylammonium lead halide perovskites

Investigating the Lewis acidity of aluminium fluoride surfaces

Investigation of the Switching Mechanism in TiO2-Based RRAM: A Two-Dimensional EDX Approach

scientific article published on 13 July 2016

Linear-scaling time-dependent density-functional theory in the linear response formalism

scientific article published in August 2013

Localized electron behaviour within band theory a Hartree-Fock description of MxMg1-xO(M=Mn, Ni)

Materials science. The hardest known oxide.

scientific article

Modeling spin interactions in carbon peapods using a hybrid density functional theory

scholarly article in Physical Review B, vol. 77 no. 23, June 2008

Molecular dynamics study of TiO2 microclusters

article

Molecular dynamics study of the high temperature fusion of TiO2 nanoclusters

Optical properties of alkali halide crystals from all-electron hybrid TD-DFT calculations

scientific article published in June 2015

Optical response of extended systems from time-dependent Hartree-Fock and time-dependent density-functional theory

Optimizing Oxygen Reduction Catalyst Morphologies from First Principles

Orthorhombic distortion on Li intercalation in anatase

scholarly article in Physical Review B, vol. 69 no. 5, February 2004

Periodic quantum mechanical simulation of the He–MgO(100) interaction potential

article

Predictive Modelling of Aluminium Fluoride Surfaces

Pressure-induced instabilities in bulk TiO2rutile

Reactivity of the β-AlF3(100) surface: defects, fluorine mobility and catalysis of the CCl2F2 dismutation reaction

article

Simulation of low index rutile surfaces with a transferable variable-charge Ti–O interatomic potential and comparison with ab initio results

Spin Singlet Formation in MgTi2O4: Evidence of a Helical Dimerization Pattern

scientific article published in Physical Review Letters

Stability of Polar Oxide Surfaces

scientific article published in Physical Review Letters

Structural deformations in lithium doped titanium dioxide

scholarly article by Marina V. Koudriachova et al published May 2002 in Computational Materials Science

Structural reconstruction of the graphene monovacancy

scientific article published on 16 April 2013

Structural transformations in graphene studied with high spatial and temporal resolution

scientific article published on 02 August 2009

Structure of the α-Cr2O3(0001) surface: Anab initiototal-energy study

scientific article published on 01 November 1996

Surface morphology ofCuFeS2: The stability of the polar(112)/(112¯)surface pair

scholarly article in Physical Review B, vol. 92 no. 15, October 2015

Temporal evolution of sweet oilfield corrosion scale: Phases, morphologies, habits, and protection

The CRYSTAL code, 1976-2020 and beyond, a long story

scientific article published on 01 May 2020

The Unusual Redox Properties of Fluoroferrocenes Revealed through a Comprehensive Study of the Haloferrocenes

The atomistic structure of yttria stabilised zirconia at 6.7 mol%: an ab initio study

scientific article published on 7 November 2016

The high-pressure phase transitions of silicon and gallium nitride: a comparative study of Hartree - Fock and density functional calculations

The structural properties of beta -MgCl2; an ab initio study

Theoretical modeling of the electronic structure and exchange interactions in Cu(II)Pc

Thermodynamics of oxygen defective Magnéli phases in rutile: A first-principles study

scholarly article in Physical Review B, vol. 77 no. 10, March 2008

Thin film properties of tetracyanoquinodimethane (TCNQ) with novel templating effects

Tunable, Low Optical Loss Strontium Molybdate Thin Films for Plasmonic Applications

Vibrational analysis study of aluminum trifluoride phases.

scientific article published on 14 June 2007

List of works by Nicholas Harrison

A combined thermodynamics and first principles study of the electronic, lattice and magnetic contributions to the magnetocaloric effect in La0.75Ca0.25MnO3

A defective graphene phase predicted to be a room temperature ferromagnetic semiconductor

A density functional study of lithium bulk and surfaces

A hybrid-exchange density functional study of the bonding and electronic structure in bulk CuFeS2.

A new phase of lithiated titania predicted from first principles

A quantum mechanical study of water adsorption on the (110) surfaces of rutile SnO2 and TiO2: investigating the effects of intermolecular interactions using hybrid-exchange density functional theory

A quantum-mechanical study of the adsorption of prototype dye molecules on rutile-TiO2(110): a comparison between catechol and isonicotinic acid

A super-cell approach for the study of localized defects in solids: carbon substitution in bulk silicon

Ab initio calculation of the MgO(100) interaction with He and Ne: a HF + MP2 and HF + MP2(B3LYP) comparison

Ab initio simulation of molecular processes on oxide surfaces

Ab initio study of MnO and NiO

Ab initio study of ZnO (101¯0) surface relaxation

Ab initio study of high pressure phase transition in GaN

Ab initiocomplex band structure of conjugated polymers: Effects of hydrid density functional theory andGWschemes

Ab initiodetermination of the bulk properties of MgO

Ab initiostudy of the surface and interfacial properties of a layered MgO/NiO film

Ab initiotheory of magnetic interactions at surfaces

Absorption characteristics of a quantum dot array induced intermediate band: Implications for solar cell design

Adsorption of HF and HCl on the beta-AlF3 (100) surface

Aluminum chloride as a solid is not a strong Lewis acid

An ab initio Hartree–Fock study of α-MoO3

An ab initio study of oxygen adsorption on tin dioxide

An alternative approach for the calculation of correlation energy in periodic systems: a hybrid MP2(B3LYP) study of the He–MgO(100) interaction

An experimental and theoretical investigation of the electronic structure of CdO

Anab InitioHartree−Fock Study of the Cubic and Tetragonal Phases of Bulk Tungsten Trioxide

Approaching an exact treatment of electronic correlations at solid surfaces: The binding energy of the lowest bound state of helium adsorbed on MgO(100)

Atomic structure of the (001) surface of CuGaSe2

Calculating charged defects using CRYSTAL

Characterising MgF2 surfaces with CO adsorption calculations

Characterization of Lewis acid sites on the (100) surface of beta-AlF3: Ab initio calculations of NH3 adsorption.

Chemical Descriptors of Yttria-Stabilized Zirconia at Low Defect Concentration: An ab Initio Study

Chemistry of defect induced photoluminescence in chalcopyrites: The case of CuAlS2

Comment on “2D Atomic Mapping of Oxidation States in Transition Metal Oxides by Scanning Transmission Electron Microscopy and Electron Energy-Loss Spectroscopy”

Comment on “About the calculation of exchange coupling constants using density-functional theory: The role of the self-interaction error” [J. Chem. Phys. 123, 164110 (2005)]

Comment on “First-principles study of the influence of (110)-oriented strain on the ferroelectric properties of rutile TiO2”

Comparison of a combined quantum mechanics/interatomic potential function approach with its periodic quantum-mechanical limit: Proton siting and ammonia adsorption in zeolite chabazite

Composition and structure of the alpha-AlF3(0001) surface

Correlation functional estimates of the dispersion intraction in semi-ionic compounds

Corrosion Protection through Naturally Occurring Films: New Insights from Iron Carbonate

Defect physics ofCuGaS2

Density functional study of the magnetic coupling inV(TCNE)2

Density-functional simulations of lithium intercalation in rutile

Diffraction of helium on MgO(100) surface calculated from first-principles

Dynamics of Paramagnetic Metallofullerenes in Carbon Nanotube Peapods

Dynamics of single Fe atoms in graphene vacancies

Effect of Diffusion on Lithium Intercalation in Titanium Dioxide

Effects of Doping on Electronic Structure and Correlations in Carbon Peapods

Electrochemical Characterization and Quantified Surface Termination Obtained by Low Energy Ion Scattering and X-ray Photoelectron Spectroscopy of Orthorhombic and Rhombohedral LaMnO3 Powders

Electronic and Optical Structure of Wurtzite CuInS2

Electronic structure of Lewis acid sites on high surface area aluminium fluorides: a combined XPS and ab initio investigation.

Electronic structure of QD arrays: application to intermediate-band solar cells

Electronic structure of theTi4O7Magnéli phase

Electrons in partially ordered alloys-Ag0.5Zn0.5

Equal channel angular pressing of elemental & alloyed P/M aluminium systems

Excerpt from the Second Lagoon: A Memorandum to John Isaacs, from the Revolutions Per Minute (The Art Record)

First principles characterisation of aluminium trifluoride catalysts

First-principles calculations of the phase stability ofTiO2

First-principles optical response of semiconductors and oxide materials

First-principles study of H intercalation in rutileTiO2

Growth of Epitaxial Oxide Thin Films on Graphene.

Half-metallicity in the ferrimagnetNb(TCNE)2from first principles

He-atom scattering from MgO(100): calculating diffraction peak intensities with a semi ab initio potential

High-resolution DNA analysis of human embryonic stem cell lines reveals culture-induced copy number changes and loss of heterozygosity

High-temperature antiferromagnetism in molecular semiconductor thin films and nanostructures.

Identification of possible Lewis acid sites on the β-AlF3(100) surface: an ab initio total energy study

Influence of background carriers on magnetic properties of Mn-doped dilute magnetic Si

Influence of water intercalation and hydration on chemical decomposition and ion transport in methylammonium lead halide perovskites

Investigating the Lewis acidity of aluminium fluoride surfaces

Investigation of the Switching Mechanism in TiO2-Based RRAM: A Two-Dimensional EDX Approach

Linear-scaling time-dependent density-functional theory in the linear response formalism

Localized electron behaviour within band theory a Hartree-Fock description of MxMg1-xO(M=Mn, Ni)

Materials science. The hardest known oxide.

Modeling spin interactions in carbon peapods using a hybrid density functional theory

Molecular dynamics study of TiO2 microclusters

Molecular dynamics study of the high temperature fusion of TiO2 nanoclusters

Optical properties of alkali halide crystals from all-electron hybrid TD-DFT calculations

Optical response of extended systems from time-dependent Hartree-Fock and time-dependent density-functional theory

Optimizing Oxygen Reduction Catalyst Morphologies from First Principles

Orthorhombic distortion on Li intercalation in anatase