Nicholas Harrison

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Bartolomeo CivalleriUniversity of Torino - Department of ChemistryVerified email at unito.it
Giuseppe MalliaImperial College LondonVerified email at imperial.ac.uk
C* M* Zicovich*Professor of physics, Autonomous U. of Morelos StateVerified email at uaem.mx
Klaus DollVerified email at theochem.uni-stuttgart.de
Fabien PASCALEUniversité de Lorraine, CNRS - LEMTAVerified email at univ-lorraine.fr
Barbara MontanariSTFC Rutherford Appleton Laboratory, UKVerified email at stfc.ac.uk
Joseph MuscatCSIRO Australia, Unilever, HaleonVerified email at haleon.com
Stanko TomicFInstP, Chair in Photonics, University of Salford, STFC Daresbury Laboratories, University of SurreyVerified email at salford.ac.uk
Yves NoëlLIP6 - Sorbonne UniversiteVerified email at sorbonne-universite.fr
Silvia Maria CasassaUniversity of TurinVerified email at unito.it
Geoff ThorntonLondon Centre for Nanotechnology, University College LondonVerified email at ucl.ac.uk
leandro liborioScientific Computing Department, Rutherford Appleton Laboratory, UKRIVerified email at stfc.ac.uk
Sanghamitra MukhopadhyayScientist, Rutherford Appleton Laboratory, STFCVerified email at stfc.ac.uk
Lorenzo MaschioUniversità di TorinoVerified email at unito.it
Alessandro ErbaAssociate Professor, Theoretical Chemistry Group, Department of Chemistry, University of TorinoVerified email at unito.it
Robert LindsayThe University of ManchesterVerified email at manchester.ac.uk
Edoardo ApràPacific Northwest National LaboratoryVerified email at pnnl.gov
Ehsan Aleem AhmadImperial College LondonVerified email at imperial.ac.uk
Varghese SwamyMonash UniversityVerified email at monash.edu
Neil AllanUniversity of BristolVerified email at bris.ac.uk

Nicholas Harrison

Imperial College London

Verified email at imperial.ac.uk - Homepage

Materials Discovery Strongly Correlated Systems Theoretical Chemistry TDDFT DFT


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CRYSTAL: a computational tool for the ab initio study of the electronic properties of crystals R Dovesi, R Orlando, B Civalleri, C Roetti, VR Saunders, ... Zeitschrift für Kristallographie-Crystalline Materials 220 (5-6), 571-573, 2005	3133*	2005
CRYSTAL14: A program for the ab initio investigation of crystalline solids R Dovesi, R Orlando, A Erba, CM Zicovich‐Wilson, B Civalleri, S Casassa, ... International Journal of Quantum Chemistry 114 (19), 1287-1317, 2014	2310*	2014
On the prediction of band gaps from hybrid functional theory J Muscat, A Wander, NM Harrison Chemical Physics Letters 342 (3-4), 397-401, 2001	1052	2001
Computer Code CRYSTAL 98 VR Saunders, R Dovesi, C Roetti, M Causa, NM Harrison, R Orlando, ... User’s Manual (University of Torino), Torino, 1998	925*	1998
Electronic structure and magnetic properties of graphitic ribbons L Pisani, JA Chan, B Montanari, NM Harrison Physical Review B—Condensed Matter and Materials Physics 75 (6), 064418, 2007	771	2007
First-principles calculations of the phase stability of TiO 2 J Muscat, V Swamy, NM Harrison Physical Review B 65 (22), 224112, 2002	757	2002
CRYSTAL2003 user’s manual VR Saunders, R Dovesi, C Roetti, R Orlando, CM Zicovich-Wilson, ... University of Torino, Torino 14, 2003	593*	2003
Ab initio study of MnO and NiO MD Towler, NL Allan, NM Harrison, VR Saunders, WC Mackrodt, E Apra Physical Review B 50 (8), 5041, 1994	574	1994
Stability of polar oxide surfaces A Wander, F Schedin, P Steadman, A Norris, R McGrath, TS Turner, ... Physical review letters 86 (17), 3811, 2001	536	2001
The hardest known oxide LS Dubrovinsky, NA Dubrovinskaia, V Swamy, J Muscat, NM Harrison, ... Nature 410, 6829, 2001	454	2001
Mixed dissociative and molecular adsorption of water on the rutile (110) surface PJD Lindan, NM Harrison, MJ Gillan Physical review letters 80 (4), 762, 1998	406	1998
Analytical Hartree–Fock gradients for periodic systems K Doll, VR Saunders, NM Harrison International Journal of Quantum Chemistry 82 (1), 1-13, 2001	319	2001
Effect of diffusion on lithium intercalation in titanium dioxide MV Koudriachova, NM Harrison, SW de Leeuw Physical Review Letters 86 (7), 1275, 2001	287	2001
First-principles spin-polarized calculations on the reduced and reconstructed TiO 2 (110) surface PJD Lindan, NM Harrison, MJ Gillan, JA White Physical Review B 55 (23), 15919, 1997	287	1997
Dynamics of single Fe atoms in graphene vacancies AW Robertson, B Montanari, K He, J Kim, CS Allen, YA Wu, J Olivier, ... Nano letters 13 (4), 1468-1475, 2013	267	2013
Structural transformations in graphene studied with high spatial and temporal resolution JH Warner, MH Rümmeli, L Ge, T Gemming, B Montanari, NM Harrison, ... Nature nanotechnology 4 (8), 500-504, 2009	258	2009
Spin Singlet Formation in : Evidence of a Helical Dimerization Pattern M Schmidt, W Ratcliff, PG Radaelli, K Refson, NM Harrison, SW Cheong Physical review letters 92 (5), 056402, 2004	250	2004
An ab initio study of ZnO (1010) A Wander, NM Harrison Surface Science 457 (1-2), L342-L346, 2000	240	2000
Water chemistry on surface defect sites: Chemidissociation versus physisorption on MgO (001) CA Scamehorn, NM Harrison, MI McCarthy The Journal of chemical physics 101 (2), 1547-1554, 1994	226	1994
First-principles molecular dynamics simulation of water dissociation on TiO2 (110) PJD Lindan, NM Harrison, JM Holender, MJ Gillan Chemical Physics Letters 261 (3), 246-252, 1996	215	1996

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