Nicholas Harrison

Nicholas Harrison 's AcademicInfluence.com Rankings

Nicholas Harrison

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Physics

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According to Wikipedia, Nicholas Harrison FRSC FinstP is an English theoretical physicist known for his work on developing theory and computational methods for discovering and optimising advanced materials. He is the Professor of Computational Materials Science in the Department of Chemistry at Imperial College London where he is co-director of the Institute of Molecular Science and Engineering.

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Nicholas Harrison 's Published Works

Number of citations in a given year to any of this author's works

Total number of citations to an author for the works they published in a given year. This highlights publication of the most important work(s) by the author

Published Works

On the prediction of band gaps from hybrid functional theory (2001) (691)
Electronic structure and magnetic properties of graphitic ribbons (2006) (477)
First-principles calculations of the phase stability of TiO2 (2002) (425)
Stability of polar oxide surfaces. (2001) (357)
Materials science: The hardest known oxide (2001) (274)
Mixed Dissociative and Molecular Adsorption of Water on the Rutile (110) Surface (1998) (233)
Analytical Hartree-Fock gradients for periodic systems (2000) (225)
Dynamics of single Fe atoms in graphene vacancies. (2013) (216)
Structural transformations in graphene studied with high spatial and temporal resolution. (2009) (196)
Effect of diffusion on lithium intercalation in titanium dioxide. (2001) (182)
FIRST-PRINCIPLES SPIN-POLARIZED CALCULATIONS ON THE REDUCED AND RECONSTRUCTED TIO2 (110) SURFACE (1997) (157)
WATER CHEMISTRY ON SURFACE DEFECT SITES : CHEMIDISSOCIATION VERSUS PHYSISORPTION ON MGO(001) (1994) (146)
The group III–V's semiconductor energy gaps predicted using the B3LYP hybrid functional (2008) (142)
The group III–V's semiconductor energy gaps predicted using the B3LYP hybrid functional (2008) (142)
Absorption characteristics of a quantum dot array induced intermediate band: Implications for solar cell design (2008) (134)
Revisiting the surface structure of TiO2(110): A quantitative low-energy electron diffraction study (2005) (133)
Spin singlet formation in MgTi2O4: evidence of a helical dimerization pattern. (2003) (122)
First-principles molecular dynamics simulation of water dissociation on TiO2 (110) (1996) (122)
Structural reconstruction of the graphene monovacancy. (2013) (119)
A defective graphene phase predicted to be a room temperature ferromagnetic semiconductor (2007) (116)
An ab initio study of ZnO(101̄0) (2000) (111)
An ab initio Hartree-Fock study of the cubic and tetragonal phases of bulk tungsten trioxide (1996) (107)
Lattice dynamics of TiO2 rutile: influence of gradient corrections in density functional calculations (2002) (106)
Structure and properties of ilmenite from first principles (2005) (104)
Stability of rocksalt polar surfaces: An ab initio study of MgO(111) and NiO(111) (2003) (102)
Diffusion of Li-ions in rutile. An ab initio study (2003) (100)
Density-functional simulations of lithium intercalation in rutile (2002) (98)
Electronic and magnetic structure of LaMnO 3 from hybrid periodic density-functional theory (2004) (96)
Chlorine adsorption on the Cu(111) surface (1999) (95)
The stability of polar oxide surfaces: The interaction of H2O with ZnO(0001) and ZnO(0001̄) (2001) (91)
A density functional study of lithium bulk and surfaces (1999) (90)
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)]. (2006) (82)
High-temperature antiferromagnetism in molecular semiconductor thin films and nanostructures (2014) (81)
Thermodynamics of oxygen defective Magneli phases in rutile: A first-principles study (2008) (81)
Ab initio study of high pressure phase transition in GaN (1994) (80)
The influence of soft vibrational modes on our understanding of oxide surface structure (1999) (80)
Anab initio Hartree–Fock study ofα-MoO3 (1997) (77)
An experimental and theoretical investigation of the electronic structure of CdO (1998) (76)
Magnetic coupling constants from a hybrid density functional with 35% Hartree-Fock exchange (2004) (76)
Magnetic coupling constants from a hybrid density functional with 35% Hartree-Fock exchange (2004) (76)
AB INITIO STUDY OF ZNO (1010) SURFACE RELAXATION (1994) (76)
An Introduction to Density Functional Theory (2002) (75)
Ab initio Hartree-Fock treatment of ionic and semi-ionic compounds: state of the art (1992) (73)
The CRYSTAL code, 1976-2020 and beyond, a long story. (2020) (71)
An ab-initio study of ZnO(112̄0) (2000) (71)
Ab initio Hartree-Fock calculations of CaO, VO, MnO and NiO (1993) (70)
Vibrational analysis study of aluminum trifluoride phases. (2007) (65)
An ab initio Hartree-Fock study of the electron-excess gap states in oxygen-deficient rutile TiO2 (1997) (64)
On-site interband excitations in resonant inelastic x-ray scattering from Cu2O (2008) (63)
Effects of exchange, correlation, and numerical approximations on the computed properties of the rutile TiO2 (100) surface (1999) (61)
Orthorhombic distortion on Li intercalation in anatase (2004) (60)
Simulation of low index rutile surfaces with a transferable variable-charge Ti–O interatomic potential and comparison with ab initio results (2002) (57)
Investigation of the Switching Mechanism in TiO2-Based RRAM: A Two-Dimensional EDX Approach. (2016) (56)
First-principles study of potassium adsorption on TiO2 surfaces (1999) (56)
Ab initio simulation of molecular processes on oxide surfaces (1997) (55)
Linear-scaling time-dependent density-functional theory in the linear response formalism. (2013) (53)
Influence of water intercalation and hydration on chemical decomposition and ion transport in methylammonium lead halide perovskites (2017) (51)
Metal-insulator and magnetic transition of NiO at high pressures (2004) (51)
Defect physics of CuGaS 2 (2010) (50)
Structure and Stability of α-AlF3 Surfaces (2009) (48)
Direct evidence of O(p) holes in Li-doped NiO from Hartree-Fock calculations (1996) (48)
Comparison of a combined quantum mechanics/interatomic potential function approach with its periodic quantum-mechanical limit: Proton siting and ammonia adsorption in zeolite chabazite (1998) (48)
Open circuit voltage profile for Li-intercalation in rutile and anatase from first principles (2002) (48)
Magnetic properties of polymerized C60: The influence of defects and hydrogen (2004) (47)
Comment on "2D atomic mapping of oxidation states in transition metal oxides by scanning transmission electron microscopy and electron energy-loss spectroscopy". (2011) (47)
An ab initio study of oxygen adsorption on tin dioxide (2008) (47)
First-principles optical response of semiconductors and oxide materials (2011) (45)
First-principles study of H intercalation in rutile TiO2 (2004) (44)
Surface model and exchange-correlation functional effects on the description of Pd/α-Al2O3(0001) (2002) (44)
The structural relaxation of the α-Al2O3(0001) – an investigation of potential errors (2001) (43)
Electronic and Optical Structure of Wurtzite CuInS2 (2014) (41)
Theoretical study of chlorine adsorption on the Ag(111) surface (2001) (41)
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. (2011) (40)
The high-pressure phase transitions of silicon and gallium nitride : a comparative study of Hartree-Fock and density functional calculations (1996) (40)
An ab initio study of α-Al2O3(0001): the effects of exchange and correlation functionals (2000) (40)
Dynamics of paramagnetic metallofullerenes in carbon nanotube peapods. (2008) (40)
Electronic structure of the Ti 4 O 7 Magnéli phase (2009) (39)
An ab Initio Study of Hydrogen Adsorption on ZnO(101̄0) (2001) (39)
Electronic structure of Lewis acid sites on high surface area aluminium fluorides: a combined XPS and ab initio investigation. (2009) (38)
Electrochemical Characterization and Quantified Surface Termination Obtained by Low Energy Ion Scattering and X-ray Photoelectron Spectroscopy of Orthorhombic and Rhombohedral LaMnO3 Powders (2015) (37)
Parallel implementation of the ab initio CRYSTAL program: electronic structure calculations for periodic systems (2011) (37)
The structural properties of beta -MgCl2; an ab initio study (1992) (36)
Magnetic moment and coupling mechanism of iron-doped rutile TiO2 from first principles (2007) (36)
Pressure-induced instabilities in bulk TiO2 rutile (2004) (36)
Electronic structure of CaCuO 2 from the B3LYP hybrid density functional (2004) (36)
First-principles calculations of the phase stability of TiO 2 (2002) (35)
The physical and electronic structure of the rutile (001) surface (2000) (35)
Aluminum chloride as a solid is not a strong Lewis acid. (2006) (35)
First principles predictions for intercalation behaviour (2004) (34)
Periodic quantum mechanical simulation of the He-MgO(100) interaction potential. (2011) (34)
Thermodynamic stability of LaMnO3 and its competing oxides: A hybrid density functional study of an alkaline fuel cell catalyst (2011) (33)
An ab initio Hartree-Fock investigation of galena (PbS) (1996) (33)
Corrosion inhibition of carbon steel in hydrochloric acid: Elucidating the performance of an imidazoline-based surfactant (2021) (33)
Geometric structure of TiO2(110)(1X1): Confirming experimental conclusions (2010) (32)
The TiO2(100)(1 × 3) reconstruction: insights from ab initio calculations (1996) (32)
Molecular dynamics study of TiO2 microclusters (1996) (31)
Chemistry of defect induced photoluminescence in chalcopyrites: The case of CuAlS2 (2011) (31)
High-pressure phases of FeTiO3 from first principles (2005) (31)
Density functional study of the magnetic coupling in V(TCNE) 2 (2009) (30)
Water adsorption on rutile TiO2(110) for applications in solar hydrogen production: A systematic hybrid-exchange density functional study (2012) (28)
Identification of possible Lewis acid sites on the beta-AlF3(100) surface: an ab initio total energy study. (2005) (28)
Ab initio complex band structure of conjugated polymers: Effects of hydrid density functional theory and GW schemes (2012) (28)
Theoretical analysis of strain and strain decay in InAs/GaAs"001… multilayer quantum dot growth (2006) (27)
A quantum-mechanical study of the vinyl fluoride adsorbed on the rutile TiO2(110) surface (2006) (26)
Electronic structure and exchange interactions in cobalt-phthalocyanine chains (2013) (26)
Li sites and phase stability in TiO2-anatase and Zr-doped TiO2-anatase (2006) (25)
A density functional study of water and methanol chemisorption on MgO(110) (2005) (25)
Electronic structures and phonon free energies of LaCoO3 using hybrid-exchange density functional theory (2013) (25)
Ab initio studies of aluminium fluoride surfaces (2006) (24)
Surface to bulk charge transfer at an alkali metal/metal oxide interface (2003) (24)
The stability of LaMnO3 surfaces: a hybrid exchange density functional theory study of an alkaline fuel cell catalyst (2013) (24)
Modeling spin interactions in carbon peapods using a hybrid density functional theory (2008) (23)
Unravelling Some of the Structure-Property Relationships in Graphene Oxide at Low Degree of Oxidation. (2018) (23)
Effect of the surface model on the theoretical description of the chemisorption of atomic hydrogen on Cu(001) (2003) (22)
A new phase of lithiated titania predicted from first principles (2003) (22)
A new phase of lithiated titania predicted from first principles (2003) (22)
The structure of the reduced rutile TiO2(100) 1 x 3 reconstruction (2001) (21)
Temporal evolution of sweet oilfield corrosion scale: Phases, morphologies, habits, and protection (2018) (21)
Theoretical modeling of the electronic structure and exchange interactions in a Cu(II)Pc one-dimensional chain (2011) (21)
Electronic structure of III–V’s semiconductors from B3LYP and PBE0 functionals (2010) (21)
Stability of the AlF3 (011¯2) surface in H2O and HF environments: An investigation using hybrid density functional theory and atomistic thermodynamics (2007) (21)
First-Principles Study of the Water Adsorption on Anatase(101) as a Function of the Coverage (2018) (20)
The Unusual Redox Properties of Fluoroferrocenes Revealed through a Comprehensive Study of the Haloferrocenes (2015) (20)
A study of the energetics of the Cl2/MgO(001) interface using correlation corrected periodic Hartree–Fock theory (1993) (19)
Tunable, Low Optical Loss Strontium Molybdate Thin Films for Plasmonic Applications (2016) (19)
Ab initio Total Energy Studies of the α-Cr2O3 (0001) and $(01\bar{1}2)$ Surfaces (1998) (19)
Structural deformations in lithium doped titanium dioxide (2002) (19)
Characterising MgF2 surfaces with CO adsorption calculations (2013) (19)
Corrosion protection through naturally occurring films: New insights from iron carbonate. (2019) (18)
Approaching an exact treatment of electronic correlations at solid surfaces: The binding energy of the lowest bound state of helium adsorbed on MgO(100) (2014) (17)
Composition and Structure of the α-AlF3(0001) Surface (2005) (17)
Magnetic properties of copper hexadecaphthalocyanine (F16CuPc) thin films and powders (2013) (17)
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. (2014) (16)
A quantum-mechanical study of the adsorption of prototype dye molecules on rutile-TiO2(110): a comparison between catechol and isonicotinic acid. (2013) (16)
Optimizing Oxygen Reduction Catalyst Morphologies from First Principles (2015) (15)
Growth of Epitaxial Oxide Thin Films on Graphene (2016) (15)
The Effect of Surface Reconstruction on the Oxygen Reduction Reaction Properties of LaMnO3 (2019) (15)
Molecular dynamics study of the high temperature fusion of TiO2 nanoclusters (1997) (15)
Effects of doping on electronic structure and correlations in carbon peapods. (2009) (14)
Half-metallicity in the ferrimagnet Nb(TCNE)(2) from first principles (2010) (14)
Magnetic breakdown in the organic conductor {alpha}-(BEDT-TTF){sub 2}KHg(SCN){sub 4} in magnetic fields of up to 60 T (1998) (14)
Photoemission simulation for photocathode design: theory and application to copper and silver surfaces (2016) (14)
Steps, Microfacets, and Crystal Morphology: An ab Initio Study of β-AlF3 Surfaces (2008) (13)
The derivation of shell model potentials for MgCl2 from ab initio theory (1992) (13)
An ab initio study of the magnetic coupling in bi-metallic CrIII cyanides (1997) (13)
Chemical Descriptors of Yttria-Stabilized Zirconia at Low Defect Concentration: An ab Initio Study. (2015) (12)
Strain Engineering of Adsorbate Self-Assembly on Graphene for Band Gap Tuning (2019) (12)
Adsorption of HF and HCl on the beta-AlF3 (100) surface. (2008) (12)
Beyond band bending in the WO3/BiVO4 heterojunction: insight from DFT and experiment (2019) (12)
Hybrid exchange density functional study of vicinal anatase Ti O 2 surfaces (2014) (12)
Electronic and magnetic structure of LaMnO3 from hybrid periodic density-functional theory (2004) (12)
Optical properties of alkali halide crystals from all-electron hybrid TD-DFT calculations. (2015) (12)
The atomistic structure of yttria stabilised zirconia at 6.7 mol%: an ab initio study. (2016) (12)
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) (2014) (11)
Localized electron behaviour within band theory a Hartree-Fock description of MxMg1-xO(M=Mn, Ni) (1995) (10)
Characterization of Lewis acid sites on the (100) surface of beta-AlF3: Ab initio calculations of NH3 adsorption. (2008) (10)
Reactivity of the beta-AlF(3)(100) surface: defects, fluorine mobility and catalysis of the CCl(2)F(2) dismutation reaction. (2010) (10)
A super-cell approach for the study of localized defects in solids: carbon substitution in bulk silicon (1994) (10)
Correlation functional estimates of the dispersion intraction in semi-ionic compounds (1992) (10)
Diffraction of helium on MgO(100) surface calculated from first-principles. (2014) (9)
He-atom scattering from MgO(100): calculating diffraction peak intensities with a semi ab initio potential. (2011) (9)
Transition metal materials: a first principles approach to the electronic structure of the insulating phase (1998) (9)
A hybrid-exchange density functional study of Ca-doped LaMnO3 (2013) (9)
Ab initio theory of magnetic interactions at surfaces (2004) (9)
p-orbital nanomagnetism in an organic chain magnet (2013) (9)
Ab initio theory of magnetic interactions at surfaces (2004) (9)
Density functional study of the electronic and vibrational properties of TiOCl (2007) (8)
New ultrasoft pseudopotentials for the study of silicates (2002) (8)
Hybrid density functional study of organic magnetic crystals: bi-metallic CrIII cyanides and rhombohedral C60 (2005) (8)
A hybrid-exchange density functional study of the bonding and electronic structure in bulk CuFeS2. (2016) (8)
Optical response of extended systems from time-dependent Hartree-Fock and time-dependent density-functional theory (2012) (8)
Stability of the ferromagnetic state in a mixed sp(2)-sp(3) carbon system (2009) (8)
Electronic structure of QD arrays: application to intermediate-band solar cells (2007) (7)
First principles simulation of surfaces and interfaces (2001) (7)
Thin film properties of tetracyanoquinodimethane (TCNQ) with novel templating effects (2015) (7)
Suitability of chromium phthalocyanines to test Haldane's conjecture: First-principles calculations (2013) (7)
An alternative approach for the calculation of correlation energy in periodic systems: a hybrid MP2(B3LYP) study of the He-MgO(100) interaction. (2011) (7)
Comment on "First-principles study of the influence of (110)-oriented strain on the ferroelectric properties of rutile TiO2" (2013) (7)
Structure of a Model Dye/Titania Interface: Geometry of Benzoate on Rutile-TiO2 (110)(1 × 1) (2016) (6)
Atomic structure of the (001) surface of CuGaSe2 (2012) (6)
The structure of higher defective ZnO(101̄0) (2003) (6)
Atomic structure of the (001) surface of CuGaSe2 (2012) (6)
Work function and quantum efficiency study of metal oxide thin films on Ag(100) (2018) (6)
First principles characterisation of aluminium trifluoride catalysts (2008) (5)
Electrons in partially ordered alloys-Ag0,5Zn0,5 (1989) (5)
Calculating charged defects using CRYSTAL (2010) (5)
The electronic structure of SrCu2O2 studied by synchrotron radiation excited photoemission and hybrid exchange density functional calculations (2007) (5)
Erratum: Magnetic properties of polymerized C 60 : The influence of defects and hydrogen [ Phys. Rev. B 70, 041403(R) (2004)] (2005) (5)
An XPS investigation of the electronic structure in AgZn (1989) (5)
Vibrational Analysis Study of Aluminum Trifluoride Phases (2007) (5)
First Principles Calculations on the Stoichiometric and Defective (101) Anatase Surface and Upon Hydrogen and H2Pc Adsorption: The Influence of Electronic Exchange and Correlation and of Basis Set Approximations (2019) (4)
The electronic structure of Si(100) 2 × 1Cl: reinterpreting ARP measurements (1998) (4)
Core level photoemission line shape selection: Atomic adsorbates on iron (2020) (4)
Monomolecular Cracking of Propane: Effect of Zeolite Confinement and Acidity (2022) (4)
Surface morphology of CuFeS2: The stability of the polar (112)/((112)over-bar) surface pair (2015) (4)
Absorption characteristics of intermediate band solar cell (2010) (3)
Influence of background carriers on magnetic properties of Mn-doped dilute magnetic Si (2012) (3)
Ab initio calculation of the MgO(100) interaction with He and Ne: a HF + MP2 and HF + MP2(B3LYP) comparison. (2011) (3)
Determining Surface Chemistry and Vibrational Properties of SOFC Anode Materials Through Ab Initio Calculations (2013) (3)
The Science Case for 4GLS (2001) (3)
Diffusivity of Propylene in One-Dimensional Medium-Pore Zeolites (2021) (3)
Phase Transformations of Anatase TiO 2 on Cation Intercalation from First Principles Simulation. (2002) (3)
Ripples in isotropically compressed graphene (2020) (3)
A model for time-dependent grain boundary diffusion of ions and electrons through a film or scale, with an application to alumina (2017) (3)
Physics and chemistry at oxide surfaces by C. Noguera (1997) (3)
The surface morphology of CuFeS 2 : the stability of the polar (112) / (112) surface pair (2015) (3)
Modelling spin qubits in carbon peapods (2007) (2)
Molecular science and engineering: a powerful transdisciplinary approach to solving grand challenges (2017) (2)
A combined thermodynamics and first principles study of the electronic, lattice and magnetic contributions to the magnetocaloric effect in La0.75Ca0.25MnO3 (2016) (2)
The DL EXCURV Package (2010) (2)
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 (2014) (2)
A neutral strongly coupled laser-produced plasma by strong-field ionization in a gas jet (2015) (2)
Absorption Characteristics of Quantum Dot Array Based Intermediate Band Solar Cell (2008) (2)
Investigating the Lewis acidity of aluminium fluoride surfaces (2008) (1)
Ab-initio investigation of Graphane (2010) (1)
Composition and structure of the alpha-AlF3(0001) surface. (2005) (1)
Experiences with different middleware solutions on the NW-GRID (2007) (1)
Core level photoemission line shape selection (2020) (1)
Simulating Constant Current STM Images of the Rutile TiO 2 (110) Surface for Applications in Solar Water Splitting (2013) (1)
Unravelling the structure-property relationship in Graphene Oxide at low degree of oxidation. (2018) (1)
Corrosion inhibition in acidic environments: key interfacial insights with photoelectron spectroscopy. (2022) (1)
A combined density functional theory and Monte Carlo study of manganites for magnetic refrigeration (2015) (1)
A transferable prediction model of molecular adsorption on metals based on adsorbate and substrate properties. (2021) (1)
Properties and degradation of manganese(III) porphyrin thin films formed by high vacuum sublimation (2019) (1)
Defect physics of CuGaS (2010) (1)
From Electronic Structure to Design Principles for Photocathodes: Cu - Ba Alloys (2019) (1)
A First Principles Study of Hydrogen Intercalation in Rutile TiO2 (2004) (0)
Tunable Double Epsilon-Near-Zero Behavior in Niobium Oxynitride Thin Films (2021) (0)
Paramagnetic States in Oxygen-Doped Boron Nitride Extend Light Harvesting and Photochemistry to the Deep Visible Region (2023) (0)
Tuning the graphene band gap by thermodynamic control of molecular self-assembly on graphene (2018) (0)
Theoretical Investigation CrO2 as a Spin-Polarized Material (2008) (0)
Theoretical study of the influence of hydrides on the performance of Mg and Y photocathodes (2020) (0)
Resistive switching in titanium oxide thin films for ReRAM: a nanoscale study (2014) (0)
Mind the Interface Gap: Exposing Hidden Interface Defects at the Epitaxial Heterostructure between CuO and Cu2O (2022) (0)
Structure and interactions at the Mg(0001)/water interface: An ab initio study. (2022) (0)
A study of the energetics of the CI,/Mg0(001) interface using correlation corrected periodic Hartree-Fock theory (1999) (0)
The Quantum Theory of Periodic Systems on Modern Computers (1996) (0)
The Electronic Structure of CaCuO$_2$ From the B3LYP Hybrid Functional (2002) (0)
A quantum-mechanical study of ZnO and TiO$_{2}$ based DSC (2012) (0)
A New Phase of Lithiated Titania (2003) (0)
Cotunnite-structured titanium dioxide: the hardest known oxide (2009) (0)
Ferromagnetism in Defective Polymerised C 60 (2006) (0)
The surface morphology of CuFeS$_2$: A hybrid-exchange density functional study (2015) (0)
An Ab Initio Study of CuGaSe2 (001) Surface (2010) (0)
Theoretical modeling of the electronic structure and exchange interactions in Cu(II)Pc (2012) (0)
Hybrid density functional study of structural , bonding , and electronic properties of the manganite series La 1x Ca x MnO 3 ( x = 0 , 14 , 1 ) (2014) (0)
The structure of water on rutile TiO2(110) for applications in solar hydrogen production: towards a predictive model using hybrid-exchange density functional theory (2013) (0)
First-principles study of H intercalation in rutile TiO (2004) (0)
A linear-scaling implementation of time-dependent density-functional theory (TDDFT) in the linear-response formalism (2014) (0)
A Theoretical Investigation of the Electronic Structure and Spin Polarization in CrO2 (2008) (0)
The Ab Initio Simulation of Molecular Processeson Oxide (2007) (0)
Spin Dependent Transport in Carbon Nanostructures (2010) (0)
Predictive Modelling of Aluminium Fluoride Surfaces (2010) (0)
The electronic structure of SrCu 2 O 2 studied by synchrotron radiation excited photoemission and hybrid exchange density functional calculations (2007) (0)
Physical Chemistry Chemical Physics c 4 cp 01145 g Diffraction Q 1 Q 2 of helium on MgO ( 100 ) surface calculated from first-principles (2014) (0)
Reactivity of the b-AlF3(100) surface: defects, fluorine mobility and catalysis of the CCl2F2 dismutation reactionw (2010) (0)
Hydrogen Intercalation Sites in Rutile Predicted from Ab Initio Calculations (2004) (0)
N ov 2 00 0 Analytical Hartree-Fock gradients for periodic systems (0)
Towards the Manipulation of Defects and Dopants to Functionalise Graphene - a DFT Based Study and Development of New Theoretical Methods (2016) (0)
First principles simulation of oxide materials (1996) (0)
Analysis of Strain‐Decay in InAs/GaAs(001) Multilayer Quantum Dot Growth (2007) (0)
The Stability of Polar Oxide Surfaces G. Thornton, A. Wander, F. Schedin, P. Steadman, A. Norris, R. McGrath (2001) (0)
A Hybrid Density Functional Study of Water Adsorption on Rutile TiO2(110) for Applications in Solar Hydrogen Production (2011) (0)
Ab initio calculation of the MgO ( 100 ) interaction with He and Ne : a HF + MP 2 and HF + MP 2 ( B 3 LYP ) comparison (2011) (0)
Role of electron localisation in H adsorption and hydride formation in the Mg basal plane under aqueous corrosion: a first-principles study. (2023) (0)
Theoretical modelling of exchange interactions in metal-phthalocyanines (2012) (0)
A predictive model of molecular adsorption to metals based on ab initio calculations (2021) (0)
Optical properties of alkali halide crystals from all-electron hybrid-exchange TD-DFT calculations (2015) (0)
New Vistas for First-Principles Simulation (1999) (0)
8 – Electronic Structure (1997) (0)
A combined thermodynamics and first principles study of the electronic , lattice and magnetic contributions to the magnetocaloric effect in La 0 (2016) (0)
An alternative approach for the calculation of correlation energy in periodic systems : a hybrid MP 2 ( B 3 LYP ) study (2011) (0)
Density functional study of the electronic and vibrational properties of TiOCI (2007) (0)
Strain-Tuneable Magnetism and Spintronics of Distorted Monovacancies in Graphene (2022) (0)
Characterization of an Expanding Plasma Generated in Laser-Ionized Helium (2014) (0)

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