List of works - Michael Nolan

A carbene stabilized precursor for the spatial atomic layer deposition of copper thin films

scientific article published on 16 October 2020

Ab Initio Study of the Atomic Level Structure of the Rutile TiO2(110)-Titanium Nitride (TiN) Interface

scientific article published on 22 September 2017

Adsorption of CO2 on Heterostructures of Bi2O3 Nanocluster-Modified TiO2 and the Role of Reduction in Promoting CO2 Activation

scientific article published on 12 October 2018

Binary functionalization of H:Si(111) surfaces by alkyl monolayers with different linker atoms enhances monolayer stability and packing.

scientific article published on 25 April 2016

CeO2 catalysed conversion of CO, NO2 and NO from first principles energetics

scientific article published on 16 November 2005

Charge compensation in trivalent cation doped bulk rutile TiO2

scientific article published on 03 August 2011

Charge transfer and formation of reduced Ce3+ upon adsorption of metal atoms at the ceria (110) surface ⬇️

scientific article published on 01 April 2012

Charge transfer in Cr adsorption and reaction at the rutile TiO2(110) surface

scientific article published on 09 February 2009

DFT calculations of the structure and stability of copper clusters on MoS2

scientific article published on 26 February 2020

Density functional theory simulation of titanium migration and reaction with oxygen in the early stages of oxidation of equiatomic NiTi alloy

scientific article published on 9 February 2010

Density functional theory with van der waals corrections study of the adsorption of alkyl, alkylthiol, alkoxyl, and amino-alkyl chains on the H:Si(111) surface.

scientific article published on 29 October 2014

Design of Novel Visible Light Active Photocatalyst Materials: Surface Modified TiO2.

scientific article published on 2 February 2016

Direct Evidence ofFe2+-Fe3+Charge Ordering in the Ferrimagnetic Hematite-IlmeniteFe1.35Ti0.65O3−δThin Films

scientific article published in Physical Review Letters

Direct Visualization of Independent Ta Centers Supported on Two-Dimensional TiO2 Nanosheets

scientific article published on 04 November 2019

Doping of ceria surfaces with lanthanum: a DFT + U study

scientific article published on 25 February 2010

Effect of La doping on CO adsorption at ceria surfaces

scientific article published on 01 December 2009

Electronic coupling in iron oxide-modified TiO2 leads to a reduced band gap and charge separation for visible light active photocatalysis

scientific article published on 15 September 2011

Ferroelectricity and Large Piezoelectric Response of AlN/ScN Superlattice

scientific article published on 22 May 2019

First principles mechanistic study of self-limiting oxidative adsorption of remote oxygen plasma during the atomic layer deposition of alumina

scientific article published on 01 September 2018

First principles study of reactions in alucone growth: the role of the organic precursor

scientific article published on 18 June 2020

First-Principles Prediction of New Photocatalyst Materials with Visible-Light Absorption and Improved Charge Separation: Surface Modification of Rutile TiO2 with Nanoclusters of MgO and Ga2O3 ⬇️

scientific article published on October 24, 2012

First-principles molecular dynamics simulations of proton diffusion in cubic BaZrO $$_3$$ 3 perovskite under strain conditions

article

Healing of oxygen vacancies on reduced surfaces of gold-doped ceria

scientific article published on 01 April 2009

Hole localization in Al doped silica: A DFT + U description

scientific article published on 01 October 2006

Hybrid density functional theory description of N- and C-doping of NiO

scientific article published on 01 June 2011

In Situ Investigation of Methane Dry Reforming on Metal/Ceria(111) Surfaces: Metal-Support Interactions and C-H Bond Activation at Low Temperature.

scientific article

Key scientific challenges in current rechargeable non-aqueous Li-O2 batteries: experiment and theory.

scientific article published on June 2014

Large Piezoelectric Response and Ferroelectricity in Li and V/Nb/Ta Co-Doped w-AlN

scientific article published on 31 December 2020

Metal oxide nanocluster-modified TiO2 as solar activated photocatalyst materials.

scientific article

Modification of 1D TiO2 nanowires with GaOxNy by atomic layer deposition for TiO2@GaOxNy core-shell nanowires with enhanced photoelectrochemical performance

scientific article published on 01 April 2020

Modifying ceria (111) with a TiO2 nanocluster for enhanced reactivity.

scientific article published in November 2013

Non-classical behaviour of higher valence dopants in chromium (III) oxide by a Cr vacancy compensation mechanism

scientific article

On the interaction of Mg with the (111) and (110) surfaces of ceria

scientific article published on 01 December 2011

On the use of DFT+U to describe the electronic structure of TiO2 nanoparticles: (TiO2)35 as a case study

scientific article published on 01 June 2020

Optical and microstructural properties of p-type SrCu2O2: First principles modeling and experimental studies

Predicting Nucleation of Isonicotinamide from the Solvent-Solute Interactions of Isonicotinamide in Common Organic Solvents

scientific article published on 6 March 2018

Reactivity of sub 1 nm supported clusters: (TiO2)n clusters supported on rutile TiO2 (110)

scientific article published on 18 February 2011

Reduction mechanisms of the CuO(111) surface through surface oxygen vacancy formation and hydrogen adsorption

scientific article published on 01 February 2014

Reduction of NO2 on ceria surfaces

scientific article published on 01 February 2006

Silicon Nanowire Band Gap Modification

scientific article published in January 2007

Structure, stability and water adsorption on ultra-thin TiO2 supported on TiN

scientific article published on 08 November 2019

Surface Modification of Perfect and Hydroxylated TiO2 Rutile (110) and Anatase (101) with Chromium Oxide Nanoclusters

scientific article published on 17 October 2017

Surface Sensitivity in Lithium-Doping of MgO: A Density Functional Theory Study with Correction for on-Site Coulomb Interactions

Surface and interstitial Ti diffusion at the rutile TiO(2)(110) surface

scientific article published on 17 June 2010

Surface modification of TiO2 with metal oxide nanoclusters: a route to composite photocatalytic materials ⬇️

scientific article published on June 30, 2011

Surface orientation effects in crystalline-amorphous silicon interfaces

scientific article published on 05 October 2012

Symmetry, delocalization, and molecular conductance.

scientific article published in January 2005

The atomic level structure of the TiO(2)-NiTi interface

scientific article

The nature of interfaces and charge trapping sites in photocatalytic mixed-phase TiO2 from first principles modeling

scientific article published on 01 January 2015

The p-type conduction mechanism in Cu2O: a first principles study

scientific article published on 01 December 2006

The role of Ru passivation and doping on the barrier and seed layer properties of Ru-modified TaN for copper interconnects

scientific article published on 01 April 2020

The surface dependence of CO adsorption on Ceria

scientific article published on 01 August 2006

Tin oxide-surface modified anatase titanium(IV) dioxide with enhanced UV-light photocatalytic activity

scientific article published on 16 November 2011

Unravelling the specific site preference in doping of calcium hydroxyapatite with strontium from ab initio investigations and Rietveld analyses

scientific article published on 03 February 2012

List of works by Michael Nolan

A carbene stabilized precursor for the spatial atomic layer deposition of copper thin films

Ab Initio Study of the Atomic Level Structure of the Rutile TiO2(110)-Titanium Nitride (TiN) Interface

Adsorption of CO2 on Heterostructures of Bi2O3 Nanocluster-Modified TiO2 and the Role of Reduction in Promoting CO2 Activation

Binary functionalization of H:Si(111) surfaces by alkyl monolayers with different linker atoms enhances monolayer stability and packing.

CeO2 catalysed conversion of CO, NO2 and NO from first principles energetics

Charge compensation in trivalent cation doped bulk rutile TiO2

Charge transfer and formation of reduced Ce3+ upon adsorption of metal atoms at the ceria (110) surface ⬇️

Charge transfer in Cr adsorption and reaction at the rutile TiO2(110) surface

DFT calculations of the structure and stability of copper clusters on MoS2

Density functional theory simulation of titanium migration and reaction with oxygen in the early stages of oxidation of equiatomic NiTi alloy

Density functional theory with van der waals corrections study of the adsorption of alkyl, alkylthiol, alkoxyl, and amino-alkyl chains on the H:Si(111) surface.

Design of Novel Visible Light Active Photocatalyst Materials: Surface Modified TiO2.

Direct Evidence ofFe2+-Fe3+Charge Ordering in the Ferrimagnetic Hematite-IlmeniteFe1.35Ti0.65O3−δThin Films

Direct Visualization of Independent Ta Centers Supported on Two-Dimensional TiO2 Nanosheets

Doping of ceria surfaces with lanthanum: a DFT + U study

Effect of La doping on CO adsorption at ceria surfaces

Electronic coupling in iron oxide-modified TiO2 leads to a reduced band gap and charge separation for visible light active photocatalysis

Ferroelectricity and Large Piezoelectric Response of AlN/ScN Superlattice

First principles mechanistic study of self-limiting oxidative adsorption of remote oxygen plasma during the atomic layer deposition of alumina

First principles study of reactions in alucone growth: the role of the organic precursor

First-Principles Prediction of New Photocatalyst Materials with Visible-Light Absorption and Improved Charge Separation: Surface Modification of Rutile TiO2 with Nanoclusters of MgO and Ga2O3 ⬇️

First-principles molecular dynamics simulations of proton diffusion in cubic BaZrO $$_3$$ 3 perovskite under strain conditions

Healing of oxygen vacancies on reduced surfaces of gold-doped ceria

Hole localization in Al doped silica: A DFT + U description

Hybrid density functional theory description of N- and C-doping of NiO

In Situ Investigation of Methane Dry Reforming on Metal/Ceria(111) Surfaces: Metal-Support Interactions and C-H Bond Activation at Low Temperature.

Key scientific challenges in current rechargeable non-aqueous Li-O2 batteries: experiment and theory.

Large Piezoelectric Response and Ferroelectricity in Li and V/Nb/Ta Co-Doped w-AlN

Metal oxide nanocluster-modified TiO2 as solar activated photocatalyst materials.

Modification of 1D TiO2 nanowires with GaOxNy by atomic layer deposition for TiO2@GaOxNy core-shell nanowires with enhanced photoelectrochemical performance

Modifying ceria (111) with a TiO2 nanocluster for enhanced reactivity.

Non-classical behaviour of higher valence dopants in chromium (III) oxide by a Cr vacancy compensation mechanism

On the interaction of Mg with the (111) and (110) surfaces of ceria

On the use of DFT+U to describe the electronic structure of TiO2 nanoparticles: (TiO2)35 as a case study

Optical and microstructural properties of p-type SrCu2O2: First principles modeling and experimental studies

Predicting Nucleation of Isonicotinamide from the Solvent-Solute Interactions of Isonicotinamide in Common Organic Solvents

Reactivity of sub 1 nm supported clusters: (TiO2)n clusters supported on rutile TiO2 (110)

Reduction mechanisms of the CuO(111) surface through surface oxygen vacancy formation and hydrogen adsorption

Reduction of NO2 on ceria surfaces

Silicon Nanowire Band Gap Modification

Structure, stability and water adsorption on ultra-thin TiO2 supported on TiN

Surface Modification of Perfect and Hydroxylated TiO2 Rutile (110) and Anatase (101) with Chromium Oxide Nanoclusters

Surface Sensitivity in Lithium-Doping of MgO: A Density Functional Theory Study with Correction for on-Site Coulomb Interactions

Surface and interstitial Ti diffusion at the rutile TiO(2)(110) surface

Surface modification of TiO2 with metal oxide nanoclusters: a route to composite photocatalytic materials ⬇️

Surface orientation effects in crystalline-amorphous silicon interfaces

Symmetry, delocalization, and molecular conductance.

The atomic level structure of the TiO(2)-NiTi interface

The nature of interfaces and charge trapping sites in photocatalytic mixed-phase TiO2 from first principles modeling

The p-type conduction mechanism in Cu2O: a first principles study

The role of Ru passivation and doping on the barrier and seed layer properties of Ru-modified TaN for copper interconnects

The surface dependence of CO adsorption on Ceria

Tin oxide-surface modified anatase titanium(IV) dioxide with enhanced UV-light photocatalytic activity

Unravelling the specific site preference in doping of calcium hydroxyapatite with strontium from ab initio investigations and Rietveld analyses