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Michael Nolan - Senior Staff Researcher

Michael Nolan

Contact

+353 (0)21 2346983
michael.nolan (at) tyndall (dot) ie

  • MNS (Materials and Devices)

My primary interest is in applying first principles modelling to metal oxides, in particular in the following research themes: 

We are partner in a European Commission Framework 7 NMP-2013-LARGE project, BIOGO, in which our role is to use first principles DFT simulations to design new catalysts compositions for synthesis of methanol from syn gas, and also examine the synthesis of higher alcohols. BIOGO runs from 2013 - 2017.

A number of heterostructures have been investigated, among which TiO2 clusters adsorbed at rutile (110), FeOx clusters also adsorbed at rutile (110) and CrOx clusters adsorbed at rutile (110) show reduced band gaps compared with pure TiO2, which will induce visible light absorption. The heterostructure also allows for charge separation upon light excitation, thus making these structures potential visible light active photocatalysts. A collaboration with Prof. H. Tada in Japan throughout this project, lead to successful synthesis of many oxide nanocluster-modified TiO2 systems, and showed excellent agreement between the calculations and the experiments.

A Science Foundation Ireland funded US-Ireland R &D Partnership program project together with University of Ulster (Tony Byrne) and Northwestern University (Kimberly Gray) runs from September 2014 - August 2017. We are aiming to design photocatalysts to activate CO2 for production of useful fuels/chemicals, building on our successful SIRG project and working directly with experiment. Also of interest are water splitting (modelling water oxidation) and H2 splitting, to allow hydrogenation.

Publications included:  

Reactivity of sub 1nm Supported Clusters: (TiO2)n Clusters Supported on Rutile TiO2 (110), A. Iwaszuk and M. Nolan, Physical Chemistry Chemical Physics, 2011, vol. 13, p. 3233 

Surface Modification of TiO2 with Metal Oxide Nanoclusters: a Route to Composite Photocatalytic Materials, M. Nolan, Chemical Communications, 2011, vol. 47, p. 8617 

Electronic Coupling in Iron Oxide-Modified TiO2 Leads to a Reduced Band Gap and Charge Separation for Visible Light Active Photocatalysis, M. Nolan, Physical Chemistry Chemical Physics, 2011, vol. 13, p. 18149

Tin oxide-Surface Modified Anatase Titanium(IV) Dioxide with Enhanced UV-Light Photocatalytic Activity, M. Fujishima, Q. Jin, H. Yamamoto, H. Tada and M. Nolan, Physical Chemistry Chemical Physics, 2012, vol. 14, p. 705

Molecular Metal Oxide Cluster-Surface Modified Titanium(IV) Dioxide Photocatalysts, H. Tada, A. Iwaszuk and M. Nolan, Australian Journal of Chemistry, 2012, vol. 65, p.  624 (Invited review for special issue on Global Artifical Photosynthesis)

TiO2 Nanocluster Modified-Rutile TiO2 Photocatalyst: a First Principles Investigation, A. Iwaszuk, P. A. Mulheran and M. Nolan, Journal of Materials Chemistry A, 2013, vol. 1, p. 2515

SnO-nanocluster modified anatase TiO2 photocatalyst: exploiting the Sn(II) lone pair for a new photocatalyst material with visible light absorption and charge carrier separation, A. Iwaszuk and M. Nolan, J. Mater. Chem. A, 2013, DOI: 10.1039/C3TA10647K

 Loading Effect in Copper (II) Oxide Cluster-Surface Modified Titanium (IV) Oxide on the Visible-and UV-Light Activities, Q Jin, M Fujishima, M Nolan, H Tada, A Iwaszuk, The Journal of Physical Chemistry C, 2013, vol. 117,

Lead Oxide-Modified TiO2 Photocatalyst: Tuning Light Absorption and Charge Carrier Separation by Lead Oxidation State, A Iwaszuk, M Nolan, Catal. Sci. Technol, 2013

Since 2003, we have been applying DFT to the study of the electronic structure of reducible metal oxides, primarily cerium dioxide and titanium dioxide. For ceria, we provided the first consistent description of the reduced surfaces (in which an oxygen vacancy is present) whereby reduced Ce3+ ions are formed, which are notoriously difficult to treat with standard DFT approaches. The dependence of the reactivity on surface structure, as measured by the oxygen vacnacy formation energy, has been investigated. We have also presented a number of studies in recent years on the eletronic structure of doped ceria (in which Ce ions are substituted for another metal cation, e.g. Ti, La or Pd) and investigated the effect of this on the reactivity of ceria. 

We have also explored the adsorption of small molecules such as CO and NO2 at oxidised and reduced ceria surfaces, both undoped and doped. Our work on the adsorption of both molecules at different ceria surfaces clarified for the first time a number of important points, including (i) the effect of surface structure on reactivity: CO only physisorbs at the (111 )surface, both chemisorbs, forming a carbonate, at the (110) and (100) surfaces, (ii) once Ce3+ ions are present, NO2 will react strongly, with charge transfer from the reduced surface to the molecule, with dissociates, (iii) doping of the surface, especially (111), can be used to enhance CO oxidation, but without harming NO2 reduction

As part of our work on TiO2 in photocatalysis,  we have also studied substitutional doping of bulk TiO2 and the rutile (110) surface, with an emphasis on comparing DFT and DFT+U descriptions of this process. For trivalent dopants, the DFT+U and hybrid DFT descriptions are consistent in so far as both predict an oxygen polaron forming upon direct replacement of Ti with the dopant. In addition, DFT+U and hybrid DFT show that the compensating oxygen vacacy forms for Al, Ga and In doped into bulk rutile. Although, the differences between the quantitative energies need to be further investigated. For tetravalent dopants, Zr and Ce, it is interesting to see that the band gap change with Ce doping depends on the exact DFT+U set-up: one can select DFT+U parameters to have no change or a small decrease; in contrast HSE06 gives no change in the band gap. Furthermore, while both approaches will predict that Ce doped TiO2 has a smaller oxygen vacancy formation energy, the precise destination of the released electrons depends on the DFT+U set up used. Thus, one needs to be careful with DFT+U descriptions of energy gap changes and electron distributions. 

Publications include:

Density Functional Theory Studies of the Structure and Electronic Structure of Pure and Defective Low Index Surfaces of Ceria, M. Nolan, S. Grigoleit, D. C. Sayle, S. C. Parker and G. W. Watson, Surface Science, 2005, vol. 576, p. 217

The Electronic Structure of Oxygen Vacancy Defects at the Low Index Surfaces of Ceria, M. Nolan, S. C. Parker and G. W. Watson, Surface Science, 2005, vol. 595, p. 223

CeO2 Catalyzed Conversion of CO, NO2 and NO from First Principles Energetics, M. Nolan, S. C. Parker and G. W. Watson, Physical Chemistry Chemical Physics, 2006, vol. 8, p. 216 (Communication)

Oxygen Vacancy Formation and Migration in Ceria, M. Nolan, J. E. Fearon and G. W. Watson, Solid State Ionics, 2006, vol. 177, p. 3069

Vacancy Formation and CO Adsorption on Gold-Doped Ceria Surfaces, M. Nolan, V. Soto Verdugo and H. Metiu, Surface Science,2008, vol. 602, p. 2734

Molecular Adsorption at Doped Ceria Surfaces, M. Nolan, Journal of Physical Chemistry C, 2009, vol. 113, p. 2425

Doping of Ceria Surfaces with Lanthanum: a DFT+U Study, I. Yeriskin and M. Nolan, Journal of Physics: Condensed Matter, 2010, vol. 22, 135004

Formation of Ce3+ at the Cerium Dioxide (110) Surface by Doping, M. Nolan, Chemical Physics Letters, 2010, vol. 492, p. 115

Hybrid Density Functional Theory Description of Oxygen Vacancies at the Ceria (110) and (100) Surfaces, M. Nolan, Chemical Physics Letters, 2010, vol. 499, p. 125

Charge Compensation and Ce3+ Formation in Trivalent Doping of the CeO2 (110) surface: The Key Role of Dopant Ionic Radius, M. Nolan, Journal of Physical Chemistry C, 2011, vol. 115, p. 6671

Enhanced Oxygen Vacancy Formation on Ceria (111) and (110) Surfaces Doped with Divalent Cations, M. Nolan, Journal of Materials Chemistry, 2011, vol. 21, p. 9160

On the Interaction of Mg with the (111) and (110) Surfaces of Ceria, M. Nolan,  Y. Lykhach ,  N. Tsud ,  T. Skála ,  T. Staudt ,  K. C. Prince,  V. Matolín andJ. Libuda

Charge Transfer and Formation of Ce3+ upon Adsorption of Metal Atoms of the (110) Surface of Ceria, M. Nolan, J. Chem. Phys., 2012, vol. 136, p. 134703

 Modifying ceria (111) with a TiO2 nanocluster for enhanced reactivity, M Nolan, The Journal of Chemical Physics 139 (18), 184710

Electronic Structure of Point Defects in Controlled Self Doping of the TiO2 (110) surface: a combined photoemission spectroscopy and density functional theory study, M. Nolan, S. D. Elliott, R. A. Bennett, J. S. Mulley, M. Basham and P. A. Mulheran, Physical Review B2008, vol. 77, 235424

Non-stoichiometric oxide and metal interfaces and reactions, R. A. Bennett, J. S. Mulley, M. Nolan, S. D. Elliott, M. Basham and P. A. Mulheran, Applied Physics A, 2009, vol. 96, p. 543.

Charge Transfer in Cr Adsorption and Reaction at the Rutile TiO2 (110) Surfaces, M. Nolan, J. S. Mulley and R. A. Bennett, Physical Chemistry Chemical Physics, 2009, vol. 11, p. 2156

Surface and Interstitial Ti Diffusion at the Rutile TiO2(110) Surface, P. A. Mulheran, M. Nolan, C. S. Browne, M. Basham, E. Sanville and R. A. Bennett, Physical Chemistry Chemical Physics, 2010, vol. 12, p. 9742

The Electronic Structure and Reactivity of Ce and Zr Doped TiO2: Assessing the Reliability of Density Functional Theory Approaches, A. Iwaszuk and M. Nolan, Journal of Physical Chemistry C, 2011, vol. 115, p. 12995

Charge compensation in trivalent doped bulk rutile TiO2, A. Iwaszuk and M. Nolan, Journal of Physics Condensed Matter, 2011, vol. 23, art. 334207

An exciting paper is "Direct Evidence of Fe^{2+}-Fe^{3+} Charge Ordering in the Ferrimagnetic Hematite-Ilmenite Fe_ {1.35} Ti_ {0.65} O_ {3-?} Thin Films" by L Bocher, E Popova, M Nolan, A Gloter, E Chikoidze, K March, B Warot-Fonrose et al, which appeared in PRL (Physical review letters 111 (16), 167202). This was a joint effort with Two groups in France using SuperSTEM HAADF to examine charge ordering of Fe2+/Fe3+ in an Ilmenite-like structure. Our DFT simulations were able to demonstrate that the presence of O vacancies was needed to explain the ordered Fe2+/Fe3+ charge distribution.

SiNAPS project - modelling of Si nanowires for photovoltaics.

This project finished on 31/10/2013 and we have published  four papers to date, including one with our experimental collaborators on the project:

Revisiting the Dependence of the Optical and Mobility Gaps of Hydrogenated Amorphous Silicon on Hydrogen Concentration, M Legesse, M Nolan, G Fagas, The Journal of Physical Chemistry C, 2013, vol. 117,

 A miniaturised autonomous sensor based on nanowire materials platform: the SiNAPS mote, N Koshro-Pour, M Kayal, G Jia, B Eisenhawer, F Falk, A Nightingale, et al., SPIE Microtechnologies, 2012, 87631Q-87631Q-14

Surface orientation effects in crystalline–amorphous silicon interfaces. M Nolan, M Legesse, G Fagas. Physical Chemistry Chemical Physics 2012, vol. 14 (43), 15173-15179

Component design and testing for a miniaturised autonomous sensor based on a nanowire materials platform, G Fagas, M Nolan, YM Georgiev, R Yu, O Lotty, N Petkov, JD Holmes et al, Microsystem Technologies 2014, vol. 20 (4-5), 971-988

Research Grants

  • EI Multi Length Scale Modelling to Engineer Oxide-Oxide Interfaces for materials design (Enterprise Irl) €11,600.00 (21-FEB-08 / 18-AUG-08)
  • EI - CS-2015-1175 - The Centre for energy materials design Michael Nolan [X] (Enterprise Irl) €10,350.00 (13-NOV-14 / 12-AUG-15)
  • Biomass to kerosene production from CO2 in industrial flue gases (Enterprise Irl) €10,000.00 (26-SEP-16 / 26-JUN-17)
  • EI-CS/2015/1270 - Eliminating Precious Metal from Automotive Catalysts - Michael Nolan (Enterprise Irl) €9,050.00 (08-JAN-15 / 08-OCT-15)
  • EI - Travel Support (Enterprise Irl) €650.00 (13-JAN-09 / 17-FEB-09)
  • SFI "09/SIRG/I1620 " Starting Investigator Research Grant (Science Foundation of Ireland) €472,244.00 (30-SEP-09 / 31-DEC-15)
  • Co-ordination Support (Enterprise Irl) €3,000.00 (01-SEP-11 / 30-NOV-11)
  • Co-ordination Support (Enterprise Irl) €5,300.00 (01-SEP-11 / 30-NOV-11)
  • Catalytic Partial Oxidation of Bio Gas and Reforming of Pyrolysis Oil (Bio Oil) for an Autothermal Synthesis Gas Production and Conversion into Fuels. (European Union) €398,764.00 (01-DEC-13 / 31-MAY-18)
  • SusChEM - Using theory-driven design to tailor novel nanocomposite oxides for solar fuel production. (Science Foundation of Ireland) €384,864.00 (01-SEP-14 / 31-MAR-18)

Books

YearPublication

Peer Reviewed Journals

YearPublication
2017 Spinel-Structured ZnCr2O4 with Excess Zn Is the Active ZnO/Cr2O3 Catalyst for High-Temperature Methanol Synthesis
Song, Huiqing; Laudenschleger, Daniel; Carey, John J.; Ruland, Holger; Nolan, Michael; Muhler, Martin (2017) Spinel-Structured ZnCr2O4 with Excess Zn Is the Active ZnO/Cr2O3 Catalyst for High-Temperature Methanol Synthesis. : ACS Catalysis. [Details]
2017 Surface Modification of Perfect and Hydroxylated TiO2 Rutile (110) and Anatase (101) with Chromium Oxide Nanoclusters
Fronzi, Marco; Nolan, Michael (2017) Surface Modification of Perfect and Hydroxylated TiO2 Rutile (110) and Anatase (101) with Chromium Oxide Nanoclusters. : ACS Omega. [Details]
2017 Multifunctional photo/thermal catalysts for the reduction of carbon dioxide
Schwartzenberg, K. C.; Hamilton, J. W. J.; Lucid, A. K.; Weitz, E.; Notestein, J.; Nolan, Michael; Byrne, J. A.; Gray, K. A (2017) Multifunctional photo/thermal catalysts for the reduction of carbon dioxide. : Catalysis Today. [Details]
2017 Enhancing the oxygen vacancy formation and migration in bulk chromium(iii) oxide by alkali metal doping: a change from isotropic to anisotropic oxygen diffusion
Carey, John J.; Nolan, Michael (2017) Enhancing the oxygen vacancy formation and migration in bulk chromium(iii) oxide by alkali metal doping: a change from isotropic to anisotropic oxygen diffusion. : Journal of Materials Chemistry A. [Details]
2017 Influence of trivalent doping on point and Frenkel defect formation in bulk chromium (III) oxide
Carey, John J.; Nolan, Michael (2017) Influence of trivalent doping on point and Frenkel defect formation in bulk chromium (III) oxide. : Solid State Ionics. [Details]
2017 Non-classical behaviour of higher valence dopants in chromium (III) oxide by a Cr vacancy compensation mechanism
Carey, John, J.; Nolan, Michael (2017) Non-classical behaviour of higher valence dopants in chromium (III) oxide by a Cr vacancy compensation mechanism. : Journal of Physics: Condensed Matter. [Details]
2017 In situ investigation of methane dry reforming on metal/ceria(111) surfaces: metal–support interactions and C-H bond activation at low temperature
Liu, Zongyuan; Lustemberg, Pablo; Gutiérrez, Ramón A.; Carey, John J.; Palomino, Robert M.; Vorokhta, Mykhailo; Grinter, David C.; Ramírez, Pedro J.; Matolín, Vladimír; Nolan, Michael; Ganduglia-Pirovano, M. Verónica; Senanayake, Sanjaya D.; Rodriguez, José A (2017) In situ investigation of methane dry reforming on metal/ceria(111) surfaces: metal–support interactions and C-H bond activation at low temperature. : Angewandte Chemie. [Details]
2017 Ab initio study of the atomic level structure of the rutile TiO2 (110) – titanium nitride (TiN) interface
Gutierrez Moreno, Jose Julio; Nolan, Michael (2017) Ab initio study of the atomic level structure of the rutile TiO2 (110) – titanium nitride (TiN) interface. : Acs Applied Materials & Interfaces. [Details]
2016 Low valence cation doping of bulk Cr2O3: Charge Compensation and Oxygen vacancy formation
Carey, John J.;Legesse, Merid;Nolan, Michael (2016) Low valence cation doping of bulk Cr2O3: Charge Compensation and Oxygen vacancy formation. : Journal of Physical Chemistry C. [Details]
2016 Modifying the band gap and optical properties of Germanium nanowires by surface termination
Legesse, Merid; Fagas, Giorgos; Nolan, Michael (2016) Modifying the band gap and optical properties of Germanium nanowires by surface termination. : Applied Surface Science. [Details]
2016 Dissociative adsorption of methane on the Cu and Zn doped (111) surface of CeO2
Carey, JJ,Nolan, M (2016) Dissociative adsorption of methane on the Cu and Zn doped (111) surface of CeO2. : Applied Catalysis B-Environmental. [Details]
2016 First-principles molecular dynamics simulations of proton diffusion in cubic BaZrO3 perovskite under strain conditions
Fronzi, Marco; Tateyama, Yoshitaka; Marzari, Nicola; Nolan, Michael; Traversa, Enrico (2016) First-principles molecular dynamics simulations of proton diffusion in cubic BaZrO3 perovskite under strain conditions. : Materials For Renewable And Sustainable Energy. [Details]
2016 Cation doping size effect for methane activation on alkaline earth metal doping of the CeO2 (111) surface
Carey, JJ,Nolan, M (2016) Cation doping size effect for methane activation on alkaline earth metal doping of the CeO2 (111) surface. : Catalysis Science & Technology. [Details]
2015 Role of the Head and/or Tail Groups of Adsorbed - X-head group - Alkyl- X-tail group X=O(H), S(H), NH(2) Chains in Controlling the Work Function of the Functionalized H:Si(111) Surface
Arefi, H. H. and Nolan, M. and Fagas, G (2015) Role of the Head and/or Tail Groups of Adsorbed - X-head group - Alkyl- X-tail group X=O(H), S(H), NH(2) Chains in Controlling the Work Function of the Functionalized H:Si(111) Surface. : Journal of Physical Chemistry C. [Details]
2014 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
Arefi, H. H. and Nolan, M. and Fagas, G (2014) 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. : Langmuir. [Details]
2016 Binary functionalization of H:Si(111) surfaces by alkyl monolayers with different linker atoms enhances monolayer stability and packing
Arefi, Hadi H.; Nolan, Michael; Fagas, Gíorgos (2016) Binary functionalization of H:Si(111) surfaces by alkyl monolayers with different linker atoms enhances monolayer stability and packing. : Physical Chemistry Chemical Physics. [Details]
2016 Local Interfacial Structure Influences Charge Localization in Titania Composites: Beyond the Band Alignment Paradigm
Nolan, Michael; Deskins, N. Aaron; Schwartzenberg, Kevin C.; Gray, Kimberly A (2016) Local Interfacial Structure Influences Charge Localization in Titania Composites: Beyond the Band Alignment Paradigm. : Journal of Physical Chemistry C. [Details]
2016 Metal oxide nanocluster-modified TiO2 as solar activated photocatalyst materials
Fronzi, Marco; Iwaszuk, Anna; Lucid, Aoife; Nolan, Michael (2016) Metal oxide nanocluster-modified TiO2 as solar activated photocatalyst materials. : Journal of Physics-Condensed Matter. [Details]
2016 Design of Novel Visible Light Active Photocatalyst Materials: Surface Modified TiO2
Nolan, Michael; Iwaszuk, Anna; Lucid, Aoife K.; Carey, John J.; Fronzi, Marco (2016) Design of Novel Visible Light Active Photocatalyst Materials: Surface Modified TiO2. : Advanced Materials, Chemical Vapor Deposition. [Details]
2016 Reactivity of metal oxide nanocluster modified rutile and anatase TiO2: Oxygen vacancy formation and CO2 interaction
Fronzi, Marco; Daly, William; Nolan, Michael (2016) Reactivity of metal oxide nanocluster modified rutile and anatase TiO2: Oxygen vacancy formation and CO2 interaction. : Applied Catalysis A-General. [Details]
2015 Role of the Head and/or Tail Groups of Adsorbed -[X-head group]- Alkyl-[X-tail group] [X = O(H), S(H), NH(2)] Chains in Controlling the Work Function of the Functionalized H:Si(111) Surface
Arefi, HH,Nolan, M,Fagas, G (2015) Role of the Head and/or Tail Groups of Adsorbed -[X-head group]- Alkyl-[X-tail group] [X = O(H), S(H), NH(2)] Chains in Controlling the Work Function of the Functionalized H:Si(111) Surface. : Journal of Physical Chemistry C. [Details]
2015 The nature of interfaces and charge trapping sites in photocatalytic mixed-phase TiO2 from first principles modeling
Garcia, Juan C.;Nolan, Michael; Deskins, N. Aaron (2015) The nature of interfaces and charge trapping sites in photocatalytic mixed-phase TiO2 from first principles modeling. : Journal of Chemical Physics. [Details]
2015 Formation Mechanism of Metal-Molecule-Metal Junctions: Molecule-Assisted Migration on Metal Defects
Thompson, D,Liao, JH,Nolan, M,Quinn, AJ,Nijhuis, CA,O'Dwyer, C,Nirmalraj, PN,Schonenberger, C,Calame, M (2015) Formation Mechanism of Metal-Molecule-Metal Junctions: Molecule-Assisted Migration on Metal Defects. : Journal of Physical Chemistry C. [Details]
2015 First principles simulations of elastic properties of radiopaque NiTiPt
Chovan, D,Nolan, M,Tofail, SAM (2015) First principles simulations of elastic properties of radiopaque NiTiPt. : Journal of Alloys and Compounds. [Details]
2014 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
Arefi, HH;Nolan, M;Fagas, G (2014) 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. : Langmuir Journal. [Details]
2014 Reduction mechanisms of the CuO(111) surface through surface oxygen vacancy formation and hydrogen adsorption
Maimaiti, Y;Nolan, M;Elliott, SD (2014) Reduction mechanisms of the CuO(111) surface through surface oxygen vacancy formation and hydrogen adsorption. : Physical Chemistry Chemical Physics. [Details]
2014 Key scientific challenges in current rechargeable non-aqueous Li-O-2 batteries: experiment and theory
Bhatt, MD;Geaney, H;Nolan, M;O'Dwyer, C (2014) Key scientific challenges in current rechargeable non-aqueous Li-O-2 batteries: experiment and theory. : Physical Chemistry Chemical Physics. [Details]
2014 First principles investigation of anion-controlled red shift in light absorption in ZnX (X = O, S, Se) nanocluster modified rutile TiO2
Iwaszuk, A,Lucid, AK,Razeeb, KM,Nolan, M (2014) First principles investigation of anion-controlled red shift in light absorption in ZnX (X = O, S, Se) nanocluster modified rutile TiO2. : Journal of Materials Chemistry A. [Details]
2014 A first principles investigation of Bi2O3-modified TiO2 for visible light activated photocatalysis: the role of TiO2 crystal form and the Bi3+ stereochemical lone pair
Lucid, A; Iwaszuk, A; Nolan, M (2014) A first principles investigation of Bi2O3-modified TiO2 for visible light activated photocatalysis: the role of TiO2 crystal form and the Bi3+ stereochemical lone pair. : Materials Science In Semiconductor Processing. [Details]
2013 Revisiting the Dependence of the Optical and Mobility Gaps of Hydrogenated Amorphous Silicon on Hydrogen Concentration
Legesse, M;Nolan, M;Fagas, G (2013) Revisiting the Dependence of the Optical and Mobility Gaps of Hydrogenated Amorphous Silicon on Hydrogen Concentration. : Journal of Physical Chemistry C. [Details]
2013 Lead oxide-modified TiO2 photocatalyst: tuning light absorption and charge carrier separation by lead oxidation state
Iwaszuk, A;Nolan, M (2013) Lead oxide-modified TiO2 photocatalyst: tuning light absorption and charge carrier separation by lead oxidation state. : Catalysis Science & Technology. [Details]
2012 Photocatalytic Activities of Tin(IV) Oxide Surface-Modified Titanium(IV) Dioxide Show a Strong Sensitivity to the TiO2 Crystal Form
Jin, QL;Fujishima, M;Nolan, M;Iwaszuk, A;Tada, H (2012) Photocatalytic Activities of Tin(IV) Oxide Surface-Modified Titanium(IV) Dioxide Show a Strong Sensitivity to the TiO2 Crystal Form. : Journal of Physical Chemistry C. [Details]
2012 Surface orientation effects in crystalline-amorphous silicon interfaces
Nolan, M;Legesse, M;Fagas, G (2012) Surface orientation effects in crystalline-amorphous silicon interfaces. : Physical Chemistry Chemical Physics. [Details]
2012 On the interaction of Mg with the (111) and (110) surfaces of ceria
Nolan, M;Lykhach, Y;Tsud, N;Skala, T;Staudt, T;Prince, KC;Matolin, V;Libuda, J (2012) On the interaction of Mg with the (111) and (110) surfaces of ceria. : Physical Chemistry Chemical Physics. [Details]
2012 Unravelling the specific site preference in doping of calcium hydroxyapatite with strontium from ab initio investigations and Rietveld analyses
Zeglinski, Jacek; Nolan, Michael; Bredol, Michael; Schatte, Andrea; Tofail, Syed A. M (2012) Unravelling the specific site preference in doping of calcium hydroxyapatite with strontium from ab initio investigations and Rietveld analyses. : Physical Chemistry Chemical Physics. [Details]
2012 Charge transfer and formation of reduced Ce3+ upon adsorption of metal atoms at the ceria (110) surface
Nolan, M (2012) Charge transfer and formation of reduced Ce3+ upon adsorption of metal atoms at the ceria (110) surface. : Chemical Physics. [Details]
2011 Charge compensation in trivalent cation doped bulk rutile TiO2
Iwaszuk, Anna; Nolan, Michael (2011) Charge compensation in trivalent cation doped bulk rutile TiO2. : Journal of Physics-Condensed Matter. [Details]
2011 Electronic coupling in iron oxide-modified TiO2 leads to a reduced band gap and charge separation for visible light active photocatalysis
Nolan, Michael (2011) Electronic coupling in iron oxide-modified TiO2 leads to a reduced band gap and charge separation for visible light active photocatalysis. : Physical Chemistry Chemical Physics. [Details]
2011 Enhanced oxygen vacancy formation in ceria (111) and (110) surfaces doped with divalent cations
Nolan, Michael (2011) Enhanced oxygen vacancy formation in ceria (111) and (110) surfaces doped with divalent cations. : Journal of Materials Chemistry. [Details]
2011 Charge Compensation and Ce3+ Formation in Trivalent Doping of the CeO2(110) Surface: The Key Role of Dopant Ionic Radius
Nolan, M (2011) Charge Compensation and Ce3+ Formation in Trivalent Doping of the CeO2(110) Surface: The Key Role of Dopant Ionic Radius. : Journal of Physical Chemistry C. [Details]
2011 Hybrid density functional theory description of N- and C-doping of NiO
Nolan, M;Long, R;English, NJ;Mooney, DA (2011) Hybrid density functional theory description of N- and C-doping of NiO. : Chemical Physics. [Details]
2010 Hybrid density functional theory description of oxygen vacancies in the CeO2 (110) and (100) surfaces
Nolan, M (2010) Hybrid density functional theory description of oxygen vacancies in the CeO2 (110) and (100) surfaces. : Chemical Physics Letters. [Details]
2010 Surface and interstitial Ti diffusion at the rutile TiO2(110) surface
Mulheran, PA;Nolan, M;Browne, CS;Basham, M;Sanvillee, E;Bennett, RA (2010) Surface and interstitial Ti diffusion at the rutile TiO2(110) surface. : Physical Chemistry Chemical Physics. [Details]
2010 Doping of ceria surfaces with lanthanum: a DFT plus U study
Yeriskin, Irene; Nolan, Michael (2010) Doping of ceria surfaces with lanthanum: a DFT plus U study. : Journal of Physics-Condensed Matter. [Details]
2009 Charge transfer in Cr adsorption and reaction at the rutile TiO2(110) surface
Nolan, M;Mulley, JS;Bennett, RA (2009) Charge transfer in Cr adsorption and reaction at the rutile TiO2(110) surface. : Physical Chemistry Chemical Physics. [Details]
2009 Molecular Adsorption on the Doped (110) Ceria Surface
Nolan, M (2009) Molecular Adsorption on the Doped (110) Ceria Surface. : Journal of Physical Chemistry C. [Details]
2005 Symmetry, delocalization, and molecular conductance
Delaney, P;Nolan, M;Greer, JC (2005) Symmetry, delocalization, and molecular conductance. : Chemical Physics. [Details]
2002 Interactions between thiol molecular linkers and the Au-13 nanoparticle
Larsson, JA;Nolan, M;Greer, JC (2002) Interactions between thiol molecular linkers and the Au-13 nanoparticle. : Journal of Physical Chemistry B. [Details]
2001 A basis set study for the calculation of electronic excitations using Monte Carlo configuration interaction
Larsson, JA;Tong, L;Cheng, T;Nolan, M;Greer, JC (2001) A basis set study for the calculation of electronic excitations using Monte Carlo configuration interaction. : Chemical Physics. [Details]
2000 A Monte Carlo configuration generation computer program for the calculation of electronic states of atoms, molecules, and quantum dots
Tong, LY;Nolan, M;Cheng, TW;Greer, JC (2000) A Monte Carlo configuration generation computer program for the calculation of electronic states of atoms, molecules, and quantum dots. : Computer Physics Communications. [Details]
2014 Localization of Photoexcited Electrons and Holes on Low Coordinated Ti and O Sites in Free and Supported TiO2 Nanoclusters
Nolan, M; Iwaszuk, A; Gray, K (2014) Localization of Photoexcited Electrons and Holes on Low Coordinated Ti and O Sites in Free and Supported TiO2 Nanoclusters. : Journal of Physical Chemistry C. [Details]
2014 A first principles analysis of the effect of hydrogen concentration in hydrogenated amorphous silicon on the formation of strained Si-Si bonds and the optical and mobility gaps
Legesse, M.,Nolan, M.,Fagas, G (2014) A first principles analysis of the effect of hydrogen concentration in hydrogenated amorphous silicon on the formation of strained Si-Si bonds and the optical and mobility gaps. : Journal of Applied Physics. [Details]
2014 Key scientific challenges in current rechargeable non-aqueous Li–O2 batteries: experiment and theory
Bhatt, M. D., Geaney, H., Nolan, M. & O'Dwyer, C (2014) Key scientific challenges in current rechargeable non-aqueous Li–O2 batteries: experiment and theory. : Physical Chemistry Chemical Physics. [Details]
2014 Component design and testing for a miniaturised autonomous sensor based on a nanowire materials platform
Fagas, G,Nolan, M,Georgiev, YM,Yu, R,Lotty, O,Petkov, N,Holmes, JD,Jia, GB,Eisenhawer, B,Gawlik, A,Falk, F,Khosropour, N,Buitrago, E,Badia, MFB,Krummenacher, F,Ionescu, AM,Kayal, M,Nightingale, AM,de Mello, JC,Puik, E,van der Bent, F,Lafeber, R,Ramaneti, R,Tong, HD,van Rijn, C (2014) Component design and testing for a miniaturised autonomous sensor based on a nanowire materials platform. : Microsystem Technologies-Micro-and Nanosystems-Information Storage and Processing Systems. [Details]
2014 Antimicrobial properties of vertically aligned nano-tubular copper
Razeeb, KM,Podporska-Carroll, J,Jamal, M,Hasan, M,Nolan, M,McCormack, DE,Quilty, B,Newcomb, SB,Pillai, SC (2014) Antimicrobial properties of vertically aligned nano-tubular copper. : Materials Letters. [Details]
2014 Molecular-Scale Transition Metal Oxide Nanocluster Surface-Modified Titanium Dioxide as Solar-Activated Environmental Catalysts
Tada, H,Jin, QL,Iwaszuk, A,Nolan, M (2014) Molecular-Scale Transition Metal Oxide Nanocluster Surface-Modified Titanium Dioxide as Solar-Activated Environmental Catalysts. : Journal of Physical Chemistry C. [Details]
2014 Reassigning the most stable surface of hydroxyapatite to the water resistant hydroxyl terminated (010) surface
Zeglinski, J,Nolan, M,Thompson, D,Tofail, SAM (2014) Reassigning the most stable surface of hydroxyapatite to the water resistant hydroxyl terminated (010) surface. : Surface Science. [Details]
2014 Component design and testing for a miniaturised autonomous sensor based on a nanowire materials platform
Fagas, G.,Nolan, M.,Georgiev, Y. M.,Yu, R.,Lotty, O.,Petkov, N.,Holmes, J. D.,Jia, G. B.,Eisenhawer, B.,Gawlik, A.,Falk, F.,Khosropour, N.,Buitrago, E.,Badia, M. F. B.,Krummenacher, F.,Ionescu, A. M.,Kayal, M.,Nightingale, A. M.,de Mello, J. C.,Puik, E.,van der Bent, F.,Lafeber, R.,Ramaneti, R.,Tong, H. D.,van Rijn, C (2014) Component design and testing for a miniaturised autonomous sensor based on a nanowire materials platform. : Microsystem Technologies-Micro-and Nanosystems-Information Storage and Processing Systems. [Details]
2013 First-principles insights into the properties of hydrogenated amorphous silicon and interfaces with crystalline silicon
Legesse, M.,Nolan, M.,Fagas, G (2013) First-principles insights into the properties of hydrogenated amorphous silicon and interfaces with crystalline silicon. : Abstracts of Papers of the American Chemical Society. [Details]
2013 Origin of the Visible-Light Response of Nickel(II) Oxide Cluster Surface Modified Titanium(IV) Dioxide
Iwaszuk, A,Nolan, M,Jin, QL,Fujishima, M,Tada, H (2013) Origin of the Visible-Light Response of Nickel(II) Oxide Cluster Surface Modified Titanium(IV) Dioxide. : Journal of Physical Chemistry C. [Details]
2013 TiO2 nanocluster modified-rutile TiO2 photocatalyst: a first principles investigation
Iwaszuk, A,Mulheran, PA,Nolan, M (2013) TiO2 nanocluster modified-rutile TiO2 photocatalyst: a first principles investigation. : Journal of Materials Chemistry A. [Details]
2013 Revisiting the Dependence of the Optical and Mobility Gaps of Hydrogenated Amorphous Silicon on Hydrogen Concentration
Legesse, M.,Nolan, M.,Fagas, G (2013) Revisiting the Dependence of the Optical and Mobility Gaps of Hydrogenated Amorphous Silicon on Hydrogen Concentration. : Journal of Physical Chemistry C. [Details]
2013 A miniaturised autonomous sensor based on nanowire materials platform: the SiNAPS mote
Pour, N. K.,Kayal, M.,Jia, G. B.,Eisenhawer, B.,Falk, F.,Nightingale, A.,DeMello, J. C.,Georgiev, Y. M.,Petkov, N.,Holmes, J. D.,Nolan, M.,Fagas, G (2013) A miniaturised autonomous sensor based on nanowire materials platform: the SiNAPS mote. : Smart Sensors, Actuators, and Mems Vi. [Details]
2013 SnO-nanocluster modified anatase TiO2 photocatalyst: exploiting the Sn(II) lone pair for a new photocatalyst material with visible light absorption and charge carrier separation
Iwaszuk, A,Nolan, M (2013) SnO-nanocluster modified anatase TiO2 photocatalyst: exploiting the Sn(II) lone pair for a new photocatalyst material with visible light absorption and charge carrier separation. : Journal of Materials Chemistry A. [Details]
2013 Loading Effect in Copper(II) Oxide Cluster-Surface-Modified Titanium(IV) Oxide on Visible- and UV-Light Activities
Jin, QL,Fujishima, M,Iwaszuk, A,Nolan, M,Tada, H (2013) Loading Effect in Copper(II) Oxide Cluster-Surface-Modified Titanium(IV) Oxide on Visible- and UV-Light Activities. : Journal of Physical Chemistry C. [Details]
2013 Modifying ceria (111) with a TiO2 nanocluster for enhanced reactivity
Nolan, Michael (2013) Modifying ceria (111) with a TiO2 nanocluster for enhanced reactivity. : Journal of Chemical Physics. [Details]
2013 Direct Evidence of Fe2+-Fe3+ Charge Ordering in the Ferrimagnetic Hematite-Ilmenite Fe1.35Ti0.65O3-delta Thin Films
Bocher, L,Popova, E,Nolan, M,Gloter, A,Chikoidze, E,March, K,Warot-Fonrose, B,Berini, B,Stephan, O,Keller, N,Dumont, Y (2013) Direct Evidence of Fe2+-Fe3+ Charge Ordering in the Ferrimagnetic Hematite-Ilmenite Fe1.35Ti0.65O3-delta Thin Films. : Physical Review Letters. [Details]
2012 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
Nolan, M (2012) 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. : Acs Applied Materials & Interfaces. [Details]
2012 Molecular Metal Oxide Cluster-Surface Modified Titanium(IV) Dioxide Photocatalysts
Nolan, Michael; Iwaszuk, Anna; Tada, Hiroaki (2012) Molecular Metal Oxide Cluster-Surface Modified Titanium(IV) Dioxide Photocatalysts. : Australian Journal Of Chemistry. [Details]
2012 Tin oxide-surface modified anatase titanium(IV) dioxide with enhanced UV-light photocatalytic activity
Fujishima, M,Jin, QL,Yamamoto, H,Tada, H,Nolan, M (2012) Tin oxide-surface modified anatase titanium(IV) dioxide with enhanced UV-light photocatalytic activity. : Physical chemistry chemical physics : PCCP. [Details]
2012 Surface orientation effects in crystalline-amorphous silicon interfaces
Nolan, M.,Legesse, M.,Fagas, G (2012) Surface orientation effects in crystalline-amorphous silicon interfaces. : Physical Chemistry Chemical Physics. [Details]
2012 Surface orientation effects in crystalline-amorphous silicon interfaces
Fagas G, Nolan M, Legesse M (2012) Surface orientation effects in crystalline-amorphous silicon interfaces. : Physical chemistry chemical physics : PCCP. [Details]
2011 Reactivity of sub 1 nm supported clusters: (TiO2)(n) clusters supported on rutile TiO2 (110)
Iwaszuk, A,Nolan, M (2011) Reactivity of sub 1 nm supported clusters: (TiO2)(n) clusters supported on rutile TiO2 (110). : Physical chemistry chemical physics : PCCP. [Details]
2011 Electronic Structure and Reactivity of Ce- and Zr-Doped TiO2: Assessing the Reliability of Density Functional Theory Approaches
Iwaszuk, A,Nolan, M (2011) Electronic Structure and Reactivity of Ce- and Zr-Doped TiO2: Assessing the Reliability of Density Functional Theory Approaches. : Journal of Physical Chemistry C. [Details]
2010 Competing Mechanisms in Atomic Layer Deposition of Er2O3 versus La2O3 from Cyclopentadienyl Precursors
Nolan, M,Elliott, SD (2010) Competing Mechanisms in Atomic Layer Deposition of Er2O3 versus La2O3 from Cyclopentadienyl Precursors. : Chemistry of Materials. [Details]
2010 Density functional theory simulation of titanium migration and reaction with oxygen in the early stages of oxidation of equiatomic NiTi alloy
Nolan, M,Tofail, SAM (2010) Density functional theory simulation of titanium migration and reaction with oxygen in the early stages of oxidation of equiatomic NiTi alloy. : Biomaterials. [Details]
2010 The atomic level structure of the TiO2-NiTi interface
Nolan, M,Tofail, SAM (2010) The atomic level structure of the TiO2-NiTi interface. : Physica. [Details]
2010 Formation of Ce3+ at the cerium dioxide (110) surface by doping
Nolan, Michael (2010) Formation of Ce3+ at the cerium dioxide (110) surface by doping. : Chemical Physics Letters. [Details]
2009 Healing of oxygen vacancies on reduced surfaces of gold-doped ceria
Nolan, Michael (2009) Healing of oxygen vacancies on reduced surfaces of gold-doped ceria. : Journal of Chemical Physics. [Details]
2009 Effect of La doping on CO adsorption at ceria surfaces
Yeriskin, I,Nolan, M (2009) Effect of La doping on CO adsorption at ceria surfaces. : Journal of Chemical Physics. [Details]
2009 Non-stoichiometric oxide and metal interfaces and reactions
Bennett, R. A.; Mulley, J. S.; Basham, M.; Nolan, Michael; Elliott, Simon D; Mulheran, Paul A (2009) Non-stoichiometric oxide and metal interfaces and reactions. : Applied Physics A: Materials Science & Processing. [Details]
2008 Electronic structure of point defects in controlled self-doping of the TiO2 (110) surface: Combined photoemission spectroscopy and density functional theory study
Nolan, M,Elliott, SD,Mulley, JS,Bennett, RA,Basham, M,Mulheran, P (2008) Electronic structure of point defects in controlled self-doping of the TiO2 (110) surface: Combined photoemission spectroscopy and density functional theory study. : Physical Review B. [Details]
2008 Vacancy formation and CO adsorption on gold-doped ceria surfaces
Nolan, M,Verdugo, VS,Metiu, H (2008) Vacancy formation and CO adsorption on gold-doped ceria surfaces. : Surface Science. [Details]
2008 Effect of chlorine doping on electrical and optical properties of ZnO thin films
Chikoidze, E.,Nolan, M.,Modreanu, M.,Sallet, V.,Galtier, P (2008) Effect of chlorine doping on electrical and optical properties of ZnO thin films. : Thin Solid Films. [Details]
2008 Effect of chlorine doping on electrical and optical properties of ZnO thin films
Chikoidze, E,Nolan, M,Modreanu, M,Sallet, V,Galtier, P (2008) Effect of chlorine doping on electrical and optical properties of ZnO thin films. : Thin Solid Films. [Details]
2008 Tuning the transparency of Cu2O with substitutional cation doping
Nolan, M,Elliott, SD (2008) Tuning the transparency of Cu2O with substitutional cation doping. : Chemistry of Materials. [Details]
2008 Defects in CU2O, CuAlO2 and SrCU2O2 transparent conducting oxides
Nolan, M (2008) Defects in CU2O, CuAlO2 and SrCU2O2 transparent conducting oxides. : Thin Solid Films. [Details]
2008 Tuning The Electronic Structure of The Transparent Conducting Oxide Cu2o
Nolan, M, Elliott, SD (2008) Tuning The Electronic Structure of The Transparent Conducting Oxide Cu2o. : Thin Solid Films. [Details]
2007 Silicon nanowire band gap modification
Nolan M, O'Callaghan S, Fagas G, Greer JC, Frauenheim T (2007) Silicon nanowire band gap modification. : Nano letters. [Details]
2007 Optical and microstructural properties of p-type SrCu(2)O(2): First principles modeling and experimental studies
Modreanu, M. and Nolan, M. and Elliott, S. D. and Durand, O. and Servet, B. and Garry, G. and Gehan, H. and Huyberechts, G. and Papadopoulou, E. L. and Androulidaki, M. and Aperathitis, E (2007) Optical and microstructural properties of p-type SrCu(2)O(2): First principles modeling and experimental studies. : Thin Solid Films. [Details]
2007 Optical and Microstructural Properties of P-Type Srcu2o2: First Principles Modeling and Experimental Studies
Modreanu, M, Nolan, M, Elliott, SD, Durand, O, Servet, B, Garry, G, Gehan, H, Huyberechts, G, Papadopoulou, EL, Androulidaki, M, Aperathitis, E (2007) Optical and Microstructural Properties of P-Type Srcu2o2: First Principles Modeling and Experimental Studies. : Thin Solid Films. [Details]
2007 Silicon nanowire band gap modification
Nolan, M,O'Callaghan, S,Fagas, G,Greer, JC,Frauenheim, T (2007) Silicon nanowire band gap modification. : Nanoletters. [Details]
2007 Silicon nanowire band gap modification
Nolan, M.,O'Callaghan, S.,Fagas, G.,Greer, J. C.,Frauenheim, T (2007) Silicon nanowire band gap modification. : Nano Letters. [Details]
2006 Hole Localization In Al Doped Silica: A Dft+U Description
Nolan, M, Watson, GW (2006) Hole Localization In Al Doped Silica: A Dft+U Description. : Journal of Chemical Physics. [Details]
2006 The p-type conduction mechanism in Cu2O: a first principles study
Nolan, M,Elliott, SD (2006) The p-type conduction mechanism in Cu2O: a first principles study. : Physical Chemistry Chemical Physics. [Details]
2006 Hole localization in al doped silica: A DFT+U description
Nolan, M,Watson, GW (2006) Hole localization in al doped silica: A DFT+U description. : Journal of Chemical Physics. [Details]
2006 The P-Type Conduction Mechanism In Cu2o: A First Principles Study
Nolan, M, Elliott, SD (2006) The P-Type Conduction Mechanism In Cu2o: A First Principles Study. : Physical Chemistry Chemical Physics. [Details]
2006 Oxygen vacancy formation and migration in ceria
Nolan, M,Fearon, JE,Watson, GW (2006) Oxygen vacancy formation and migration in ceria. : Solid State Ionics. [Details]
2005 Symmetry, delocalization, and molecular conductance
Delaney P, Nolan M, Greer JC (2005) Symmetry, delocalization, and molecular conductance. : The Journal of chemical physics. [Details]
2002 Photo-dissociation of hydrogen passivated dopants in gallium arsenide
Tong, L,Larsson, JA,Nolan, M,Murtagh, M,Greer, JC,Barbe, M,Bailly, F,Chevallier, J,Silvestre, FS,Loridant-Bernard, D,Constant, E,Constant, FM (2002) Photo-dissociation of hydrogen passivated dopants in gallium arsenide. : Nuclear Instruments & Methods In Physics Research Section B-Beam Interactions With Materials And Atoms. [Details]
2001 Impact of electron-electron cusp on configuration interaction energies
Prendergast, D,Nolan, M,Filippi, C,Fahy, S,Greer, JC (2001) Impact of electron-electron cusp on configuration interaction energies. : The Journal of chemical physics. [Details]
1999 Molecular dynamics studies of the phase transitions of homopolymers of p-hydroxybenzoic acid
Nolan, M,Greer, JC (1999) Molecular dynamics studies of the phase transitions of homopolymers of p-hydroxybenzoic acid. : Journal of Physical Chemistry B. [Details]

Other Journals

YearPublication

Conference Publications

YearPublication
Year2013 PublicationSPIE Proceedings
Pour, N. K.; Kayal, N.; Jia, G.; Eisenhawer, B.; Falk, F.; Nightingale, A.; DeMello, J. C.; Georgiev, Y. M.; Petkov, N.; Holmes, J. D.; Nolan, M.; Fagas, G (2013) A miniaturised autonomous sensor based on nanowire materials platform: the SiNAPS mote . In: Vol. 8763 eds. : . [Details]
Year2008 PublicationTHIN SOLID FILMS
Nolan, M;Elliott, SD (2008) Tuning the electronic structure of the transparent conducting oxide Cu(2)O. : . [Details]
Year2007 PublicationTHIN SOLID FILMS
Modreanu, M;Nolan, M;Elliott, SD;Durand, O;Servet, B;Garry, G;Gehan, H;Huyberechts, G;Papadopoulou, EL;Androulidaki, M;Aperathitis, E (2007) Optical and microstructural properties of p-type SrCu(2)O(2): First principles modeling and experimental studies. : . [Details]
Year2003 PublicationCOMPUTATIONAL MATERIALS SCIENCE
Nolan, M;Larsson, JA;Greer, JC (2003) Band structure engineering of a molecular wire system composed of dimercaptoacetoamidobenzene, its derivatives, and gold clusters. : . [Details]

Patents

  • EP 2,373,826

Committees

  • Review proposals or select reviewers and decide on successful proposals, Irish Center for High End Computing Science Council (2015 / 2018)
  • To obtain user feedback, discuss with other members and report to ICHEC director, Irish Center for High End Computing User's Council (2007 / 2012)

Other Activities

  • Proposal reviewer for
  • (1) ACS petroleum research fund
  • (2) Dutch TWO Vidi Program
  • (3) Swiss National Science Foundation
  • (4) Austrian Science Foundation SFB Program
  • (5) Applications for computing time through the PRACE Research Infrastructure
  • (6) Applications for computing time through ICHEC
  • Co-organised CECAM/Psi-k conference on Metal Oxides in Dublin, September 2009
  • Co-organised and hosted DL_SOFTWARE Workshop at Tyndall, October 2014

Teaching Interests

  • I teach in two modules in the Chemistry Department
  • CM2008 Structure, bonding and quantum mechanics. Here I teach introductory quantum mechanics
  • CM4023 Advanced Physical Chemistry. Here I teach basic ideas in quantum chemistry and Hueckel MO theory.

Recent Postgraduates

  • Anna Iwaszuk (NUI (UCC) PHD) "Engineering Metal Oxide Interfaces for Renewable Energy Applications" (2014)
  • Drahomir Chovan (Irish World Music Centre, University of Limerick PHD) "Shape Memory Ternary Alloys" (2014)

External Collaborators

  • Hiroaki Tada , Kinki University (JAPAN )
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