Skip to content

Home Search Authors Pakistan News Saved

SciRah

SciRah does not host or store research papers. Results come live from free, official scholarly APIs, and every paper links back to its original source.

Data sources

OpenAlex
Semantic Scholar
Crossref
CORE
arXiv
PubMed

Privacy policy Terms of service

N. Harrison · SciRah

Researcher profile · Semantic Scholar

N. Harrison

Share profile

N. Harrison — researcher profile on SciRah

h-index: 50
Works: 246
Citations: 9,515

Most-cited papers

Dynamics of single Fe atoms in graphene vacancies.
Alex W. Robertson, B. Montanari, Kuang He, Judy S. Kim +7 more
2013Nano letters (Print)234 citations
Semantic Scholar
The CRYSTAL code, 1976-2020 and beyond, a long story.
R. Dovesi, F. Pascale, B. Civalleri, K. Doll +16 more
2020Journal of Chemical Physics169 citations Open access
Semantic Scholar
Structural reconstruction of the graphene monovacancy.
Alex W. Robertson, B. Montanari, Kuang He, C. Allen +4 more
2013ACS Nano138 citations
Semantic Scholar
High-temperature antiferromagnetism in molecular semiconductor thin films and nanostructures
M. Serri, Wei Wu, L. Fleet, N. Harrison +5 more
2014Nature Communications89 citations Open access
Semantic Scholar
Investigation of the Switching Mechanism in TiO2-Based RRAM: A Two-Dimensional EDX Approach.
D. Carta, I. Salaoru, A. Khiat, A. Regoutz +3 more
2016ACS Applied Materials and Interfaces85 citations Open access
Semantic Scholar
Influence of water intercalation and hydration on chemical decomposition and ion transport in methylammonium lead halide perovskites
Un-Gi Jong, Chol-Jun Yu, Gum-Chol Ri, Andrew P. McMahon +3 more
201772 citations Open access
Semantic Scholar
Linear-scaling time-dependent density-functional theory in the linear response formalism.
T. Zuehlsdorff, N. Hine, J. Spencer, N. Harrison +2 more
2013Journal of Chemical Physics63 citations Open access
Semantic Scholar
Electronic and Optical Structure of Wurtzite CuInS2
S. Tomić, L. Bernasconi, B. Searle, N. Harrison
201448 citations Open access
Semantic Scholar
An efficient method for computing the binding energy of an adsorbed molecule within a periodic approach. The application to vinyl fluoride at rutile TiO2(110) surface.
J. Scaranto, G. Mallia, N. Harrison
201148 citations Open access
Semantic Scholar
First-principles optical response of semiconductors and oxide materials
L. Bernasconi, S. Tomić, M. Ferrero, M. Rérat +3 more
201146 citations Open access
Semantic Scholar
Electrochemical Characterization and Quantified Surface Termination Obtained by Low Energy Ion Scattering and X-ray Photoelectron Spectroscopy of Orthorhombic and Rhombohedral LaMnO3 Powders
E. Symianakis, Daniel Malko, E. A. Ahmad, A. Mamede +3 more
201545 citations Open access
Semantic Scholar
Temporal evolution of sweet oilfield corrosion scale: Phases, morphologies, habits, and protection
G. Joshi, Karyn Cooper, X. Zhong, A. Cook +4 more
2018Corrosion Science40 citations Open access
Semantic Scholar
Parallel implementation of the ab initio CRYSTAL program: electronic structure calculations for periodic systems
I. Bush, S. Tomić, B. Searle, G. Mallia +5 more
2011Proceedings of the Royal Society A39 citations
Semantic Scholar
Thermodynamic stability of LaMnO3 and its competing oxides: A hybrid density functional study of an alkaline fuel cell catalyst
E. A. Ahmad, L. Liborio, D. Kramer, G. Mallia +2 more
201138 citations
Semantic Scholar
Unravelling Some of the Structure-Property Relationships in Graphene Oxide at Low Degree of Oxidation.
F. Savazzi, F. Risplendi, G. Mallia, N. Harrison +1 more
2018Journal of Physical Chemistry Letters37 citations
Semantic Scholar
First-Principles Study of the Water Adsorption on Anatase(101) as a Function of the Coverage
R. Martínez-Casado, G. Mallia, N. Harrison, R. Pérez
2018Journal of Physical Chemistry C35 citations
Semantic Scholar
Ab initio complex band structure of conjugated polymers: Effects of hydrid density functional theory and GW schemes
A. Ferretti, G. Mallia, L. Martin-Samos, G. Bussi +3 more
201235 citations Open access
Semantic Scholar
Periodic quantum mechanical simulation of the He-MgO(100) interaction potential.
R. Martínez-Casado, G. Mallia, D. Usvyat, L. Maschio +3 more
2011Journal of Chemical Physics34 citations Open access
Semantic Scholar
Chemistry of defect induced photoluminescence in chalcopyrites: The case of CuAlS2
L. Liborio, C. Bailey, G. Mallia, S. Tomić +1 more
201133 citations Open access
Semantic Scholar
Corrosion protection through naturally occurring films: New insights from iron carbonate.
E. A. Ahmad, Hao-Yeh Chang, M. A. Al Kindi, G. Joshi +3 more
2019ACS Applied Materials and Interfaces32 citations Open access
Semantic Scholar
Water adsorption on rutile TiO2(110) for applications in solar hydrogen production: A systematic hybrid-exchange density functional study
M. Patel, G. Mallia, L. Liborio, N. Harrison
201230 citations
Semantic Scholar
Electronic structure and exchange interactions in cobalt-phthalocyanine chains
Wei Wu, N. Harrison, A. Fisher
201326 citations
Semantic Scholar
Electronic structures and phonon free energies of LaCoO3 using hybrid-exchange density functional theory
S. Mukhopadhyay, M. Finnis, N. Harrison
201325 citations
Semantic Scholar
The stability of LaMnO3 surfaces: a hybrid exchange density functional theory study of an alkaline fuel cell catalyst
E. A. Ahmad, G. Mallia, D. Kramer, A. Kucernak +1 more
201325 citations
Semantic Scholar
Electronic structure of III–V’s semiconductors from B3LYP and PBE0 functionals
S. Tomić, N. Harrison
201025 citations
Semantic Scholar
Growth of Epitaxial Oxide Thin Films on Graphene
B. Zou, C. Walker, Kai Wang, V. Tileli +5 more
2016Scientific Reports24 citations Open access
Semantic Scholar
The Unusual Redox Properties of Fluoroferrocenes Revealed through a Comprehensive Study of the Haloferrocenes
M. Inkpen, Shuo-Ren Du, Mariana C. Hildebrand, A. White +3 more
201524 citations Open access
Semantic Scholar
Theoretical modeling of the electronic structure and exchange interactions in a Cu(II)Pc one-dimensional chain
Wei Wu, A. Fisher, N. Harrison
201123 citations Open access
Semantic Scholar
The Effect of Surface Reconstruction on the Oxygen Reduction Reaction Properties of LaMnO3
R. Ignatans, G. Mallia, E. A. Ahmad, Liam Spillane +4 more
2019Journal of Physical Chemistry C22 citations Open access
Semantic Scholar
The atomistic structure of yttria stabilised zirconia at 6.7 mol%: an ab initio study.
M. Parkes, D. Tompsett, Mayeul d'Avezac, G. Offer +2 more
2016Physical Chemistry, Chemical Physics - PCCP22 citations Open access
Semantic Scholar
Chemical Descriptors of Yttria-Stabilized Zirconia at Low Defect Concentration: An ab Initio Study.
M. Parkes, K. Refson, Mayeul d'Avezac, G. Offer +2 more
2015Journal of Physical Chemistry A22 citations
Semantic Scholar
Strain Engineering of Adsorbate Self-Assembly on Graphene for Band Gap Tuning
Mariana C. Hildebrand, Faris Abualnaja, Zimen Makwana, N. Harrison
2019Journal of Physical Chemistry C20 citations Open access
Semantic Scholar
Characterising MgF2 surfaces with CO adsorption calculations
Z. Huesges, Carsten Müller, B. Paulus, Chris Hough +2 more
201320 citations
Semantic Scholar
Magnetic properties of copper hexadecaphthalocyanine (F16CuPc) thin films and powders
Wei Wu, L. Rochford, S. Felton, Zhenli Wu +6 more
201319 citations Open access
Semantic Scholar
Photoemission simulation for photocathode design: theory and application to copper and silver surfaces
B. Camino, T. Noakes, M. Surman, E. Seddon +1 more
201618 citations Open access
Semantic Scholar
Optical properties of alkali halide crystals from all-electron hybrid TD-DFT calculations.
Ross Webster, L. Bernasconi, N. Harrison
2015Journal of Chemical Physics18 citations Open access
Semantic Scholar
Approaching an exact treatment of electronic correlations at solid surfaces: The binding energy of the lowest bound state of helium adsorbed on MgO(100)
Ruth Martinez-Casado, D. Usvyat, L. Maschio, G. Mallia +4 more
201417 citations Open access
Semantic Scholar
A quantum-mechanical study of the adsorption of prototype dye molecules on rutile-TiO2(110): a comparison between catechol and isonicotinic acid.
F. Risplendi, G. Cicero, G. Mallia, N. Harrison
2013Physical Chemistry, Chemical Physics - PCCP17 citations
Semantic Scholar
Beyond band bending in the WO3/BiVO4 heterojunction: insight from DFT and experiment
C. R. I. Bellés, Shababa Selim, N. Harrison, E. A. Ahmad +1 more
2019Sustainable Energy & Fuels16 citations
Semantic Scholar
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.
M. Patel, F. Sanches, G. Mallia, N. Harrison
2014Physical Chemistry, Chemical Physics - PCCP16 citations
Semantic Scholar
Optimizing Oxygen Reduction Catalyst Morphologies from First Principles
E. A. Ahmad, V. Tileli, D. Kramer, G. Mallia +4 more
201515 citations Open access
Semantic Scholar
Half-metallicity in the ferrimagnet Nb(TCNE)(2) from first principles
G. D. de Fusco, B. Montanari, N. Harrison
201014 citations
Semantic Scholar
A hybrid-exchange density functional study of the bonding and electronic structure in bulk CuFeS2.
R. Martínez-Casado, Vincent H.-Y. Chen, G. Mallia, N. Harrison
2016Journal of Chemical Physics13 citations Open access
Semantic Scholar
Hybrid exchange density functional study of vicinal anatase Ti O 2 surfaces
F. Sanches, G. Mallia, L. Liborio, U. Diebold +1 more
201413 citations
Semantic Scholar
Hybrid density functional study of structural, bonding, and electronic properties of the manganite series La 1-x Ca x MnO 3 (x =0,1/4,1)
R. Korotana, G. Mallia, Z. Gercsi, L. Liborio +1 more
201413 citations
Semantic Scholar
Optical response of extended systems from time-dependent Hartree-Fock and time-dependent density-functional theory
L. Bernasconi, Ross Webster, S. Tomić, N. Harrison
201213 citations Open access
Semantic Scholar
Role of electron localisation in H adsorption and hydride formation in the Mg basal plane under aqueous corrosion: a first-principles study.
Bing-Xin Li, C. Xiao, N. Harrison, R. Fogarty +1 more
2023Physical Chemistry, Chemical Physics - PCCP11 citations Open access
Semantic Scholar
Reactivity of the beta-AlF(3)(100) surface: defects, fluorine mobility and catalysis of the CCl(2)F(2) dismutation reaction.
C. Bailey, S. Mukhopadhyay, A. Wander, B. Searle +2 more
2010Physical Chemistry, Chemical Physics - PCCP11 citations Open access
Semantic Scholar
A hybrid-exchange density functional study of Ca-doped LaMnO3
R. Korotana, G. Mallia, Z. Gercsi, N. Harrison
201310 citations
Semantic Scholar
Work function and quantum efficiency study of metal oxide thin films on Ag(100)
V. Chang, T. Noakes, N. Harrison
20189 citations
Semantic Scholar

Frequent co-authors

Invite them to SciRah by sharing their profile.

G. Mallia×19
Invite
G. Mallia — researcher profile on SciRah
E. A. Ahmad×8
Invite
E. A. Ahmad — researcher profile on SciRah
S. Tomić×6
Invite
S. Tomić — researcher profile on SciRah
B. Montanari×5
Invite
B. Montanari — researcher profile on SciRah

×5

Invite

L. Bernasconi — researcher profile on SciRah

Invite

L. Liborio — researcher profile on SciRah

Invite

Wei Wu — researcher profile on SciRah

Invite

A. Fisher — researcher profile on SciRah

Invite

A. Kucernak — researcher profile on SciRah

Invite

C. Bailey — researcher profile on SciRah

Invite

D. Kramer — researcher profile on SciRah

R. Martínez-Casado×3

Invite

R. Martínez-Casado — researcher profile on SciRah