Imperial College London
Portrait Picture

Nicholas M Harrison

Faculty of Natural Sciences, Department of Chemistry

Chair of Computational Materials Science
 
 
 
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Contact

 

+44 (0)20 7594 5884nicholas.harrison Website

 
 
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Location

 

401LMolecular Sciences Research HubWhite City Campus

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Summary

 

Publications

Publication Type
Year
to

330 results found

Nepali CS, Amaryan M, Adhikari KP, Aghasyan M, Pereira SA, Baghdasaryan H, Ball J, Battaglieri M, Batourine V, Bedlinskiy I, Biselli AS, Bono J, Boiarinov S, Briscoe WJ, Bueltmann S, Burkert VD, Carman DS, Celentano A, Chandavar S, Charles G, Cole PL, Collins P, Contalbrigo M, Crede V, Dashyan N, De Vita R, De Sanctis E, Deur A, Djalali C, Doughty D, Dupre R, El Alaoui A, El Fassi L, Fedotov G, Fegan S, Fersch R, Fleming JA, Gabrielyan MY, Gevorgyan N, Giovanetti KL, Girod FX, Glazier DI, Goetz JT, Gohn W, Golovatch E, Gothe RW, Griffioen KA, Guidal M, Guler N, Hafidi K, Hakobyan H, Hanretty C, Harrison N, Heddle D, Hicks K, Ho D, Holtrop M, Hyde CE, Ilieva Y, Ireland DG, Ishkhanov BS, Isupov EL, Jo HS, Keller D, Khandaker M, Khetarpal P, Kim A, Kim W, Klein A, Klein FJ, Koirala S, Kubarovsky V, Kuhn SE, Kuleshov SV, Kvaltine ND, Lu HY, MacGregor IJD, Markov N, Mayer M, McKinnon B, Mineeva T, Mirazita M, Mokeev V, Montgomery RA, Munevar E, Camacho CM, Nadel-Turonski P, Niccolai S, Niculescu G, Niculescu I, Osipenko M, Ostrovidov AI, Pappalardo LL, Paremuzyan R, Park K, Park S, Pasyuk E, Phelps E, Phillips JJ, Pisano S, Pogorelko O, Pozdniakov S, Price JW, Procureur S, Protopopescu D, Puckett AJR, Raue BA, Rimal D, Ripani M, Ritchie BG, Rosner G, Rossi P, Sabatie F, Saini MS, Salgado C, Schott D, Schumacher RA, Seder E, Seraydaryan H, Sharabian YG, Smith GD, Sober DI, Sokhan D, Stepanyan SS, Stepanyan S, Strakovsky II, Strauch S, Taiuti M, Tang W, Taylor CE, Tian Y, Tkachenko S, Torayev B, Vernarsky B, Vlassov AV, Voskanyan H, Voutier E, Walford NK, Watts DP, Weinstein LB, Weygand DP, Zachariou N, Zana L, Zhang J, Zhao ZW, Zonta Iet al., 2013, Transverse polarization of Σ<SUP>+</SUP>(1189) in photoproduction on a hydrogen target in CLAS, PHYSICAL REVIEW C, Vol: 87, ISSN: 0556-2813

Journal article

Khetarpal P, Stoler P, Aznauryan IG, Kubarovsky V, Adhikari KP, Adikaram D, Aghasyan M, Amaryan MJ, Anderson MD, Pereira SA, Anghinolfi M, Avakian H, Baghdasaryan H, Ball J, Baltzell NA, Battaglieri M, Batourine V, Bedlinskiy I, Biselli AS, Bono J, Boiarinov S, Briscoe WJ, Brooks WK, Burkert VD, Carman DS, Celentano A, Charles G, Cole PL, Contalbrigo M, Crede V, D'Angelo A, Dashyan N, De Vita R, De Sanctis E, Deur A, Djalali C, Doughty D, Dugger M, Dupre R, Egiyan H, El Alaoui A, El Fassi L, Eugenio P, Fedotov G, Fegan S, Fersch R, Fleming JA, Fradi A, Gabrielyan MY, Garcon M, Gevorgyan N, Gilfoyle GP, Giovanetti KL, Girod FX, Goetz JT, Gohn W, Golovatch E, Gothe RW, Griffioen KA, Guegan B, Guidal M, Guo L, Hafidi K, Hakobyan H, Hanretty C, Harrison N, Hicks K, Ho D, Holtrop M, Hyde CE, Ilieva Y, Ireland DG, Ishkhanov BS, Isupov EL, Jo HS, Joo K, Keller D, Khandaker M, Kim A, Kim W, Klein FJ, Koirala S, Kubarovsky A, Kuleshov SV, Kvaltine ND, Lewis S, Livingston K, Lu HY, MacGregor IJD, Mao Y, Martinez D, Mayer M, McKinnon B, Meyer CA, Mineeva T, Mirazita M, Mokeev V, Montgomery RA, Moutarde H, Munevar E, Camacho CM, Nadel-Turonski P, Nasseripour R, Niccolai S, Niculescu G, Niculescu I, Osipenko M, Ostrovidov AI, Pappalardo LL, Paremuzyan R, Park K, Park S, Pasyuk E, Phelps E, Phillips JJ, Pisano S, Pogorelko O, Pozdniakov S, Price JW, Procureur S, Protopopescu D, Puckett AJR, Raue BA, Ricco G, Rimal D, Ripani M, Rosner G, Rossi P, Sabatie F, Saini MS, Salgado C, Saylor NA, Schott D, Schumacher RA, Seder E, Seraydaryan H, Sharabian YG, Smith GD, Sober DI, Sokhan D, Stepanyan SS, Stepanyan S, Strakovsky II, Strauch S, Taiuti M, Tang W, Taylor CE, Tkachenko S, Ungaro M, Vernarsky B, Voskanyan H, Voutier E, Walford NK, Weinstein LB, Weygand DP, Wood MH, Zachariou N, Zhang J, Zhao ZW, Zonta Iet al., 2013, Near-threshold neutral pion electroproduction at high momentum transfers and generalized form factors, PHYSICAL REVIEW C, Vol: 87, ISSN: 0556-2813

Journal article

Robertson AW, Montanari B, He K, Kim J, Allen CS, Wu YA, Olivier J, Neethling J, Harrison N, Kirkland AI, Warner JHet al., 2013, Dynamics of Single Fe Atoms in Graphene Vacancies, NANO LETTERS, Vol: 13, Pages: 1468-1475, ISSN: 1530-6984

Journal article

Mukhopadhyay S, Finnis MW, Harrison NM, 2013, Electronic structures and phonon free energies of LaCoO<sub>3</sub> using hybrid-exchange density functional theory, PHYSICAL REVIEW B, Vol: 87, ISSN: 1098-0121

Journal article

Moriya K, Schumacher RA, Adhikari KP, Adikaram D, Aghasyan M, Anderson MD, Pereira SA, Ball J, Baltzell NA, Battaglieri M, Batourine V, Bedlinskiy I, Bellis M, Biselli AS, Bono J, Boiarinov S, Briscoe WJ, Burkert VD, Carman DS, Celentano A, Chandavar S, Charles G, Cole PL, Collins P, Crede V, D'Angelo A, Dashyan N, De Sanctis E, De Vita R, Deur A, Dey B, Djalali C, Doughty D, Dupre R, Egiyan H, El Fassi L, Eugenio P, Fedotov G, Fegan S, Fersch R, Fleming JA, Gevorgyan N, Gilfoyle GP, Giovanetti KL, Girod FX, Goetz JT, Gohn W, Golovatch E, Gothe RW, Griffioen KA, Guidal M, Hafidi K, Hakobyan H, Hanretty C, Harrison N, Heddle D, Hicks K, Ho D, Holtrop M, Hyde CE, Ilieva Y, Ireland DG, Ishkhanov BS, Isupov EL, Jo HS, Keller D, Khandaker M, Khetarpal P, Kim A, Kim W, Klein A, Klein FJ, Koirala S, Kubarovsky A, Kubarovsky V, Kuleshov SV, Kvaltine ND, Livingston K, Lu HY, MacGregor IJD, Markov N, Mayer M, McCracken M, McKinnon B, Mestayer MD, Meyer CA, Mirazita M, Mineeva T, Mokeev V, Montgomery RA, Munevar E, Camacho CM, Nadel-Turonski P, Nasseripour R, Nepali CS, Niccolai S, Niculescu G, Niculescu I, Osipenko M, Ostrovidov AI, Pappalardo LL, Paremuzyan R, Park K, Park S, Pasyuk E, Phelps E, Phillips JJ, Pisano S, Pivnyuk N, Pogorelko O, Pozdniakov S, Price JW, Procureur S, Protopopescu D, Rimal D, Ripani M, Ritchie BG, Rosner G, Rossi P, Sabatie F, Saini MS, Salgado C, Schott D, Seder E, Seraydaryan H, Sharabian YG, Smith ES, Smith GD, Sober DI, Stepanyan SS, Stepanyan S, Stoler P, Strakovsky II, Strauch S, Taiuti M, Tang W, Taylor S, Taylor CE, Tian Y, Tkachenko S, Torayev B, Ungaro M, Vernarsky B, Vlassov AV, Voskanyan H, Voutier E, Walford NK, Watts DP, Weygand DP, Williams M, Zachariou N, Zana L, Zhang J, Zhao ZW, Zonta Iet al., 2013, Measurement of the Σπ photoproduction line shapes near the Λ(1405), PHYSICAL REVIEW C, Vol: 87, ISSN: 0556-2813

Journal article

Huesges Z, Mueller C, Paulus B, Hough C, Harrison N, Kemnitz Eet al., 2013, Characterising MgF<sub>2</sub> surfaces with CO adsorption calculations, SURFACE SCIENCE, Vol: 609, Pages: 73-77, ISSN: 0039-6028

Journal article

Carman DS, Park K, Raue BA, Adhikari KP, Adikaram D, Aghasyan M, Amaryan MJ, Anderson MD, Pereira SA, Anghinolfi M, Avakian H, Baghdasaryan H, Ball J, Baltzell NA, Battaglieri M, Batourine V, Bedlinskiy I, Biselli AS, Bono J, Boiarinov S, Briscoe WJ, Brooks WK, Burkert VD, Celentano A, Chandavar S, Charles G, Cole PL, Contalbrigo M, Cortes O, Crede V, D'Angelo A, Dashyan N, De Vita R, De Sanctis E, Deur A, Djalali C, Doughty D, Dupre R, El Alaoui A, El Fassi L, Eugenio P, Fedotov G, Fegan S, Fersch R, Fleming JA, Fradi A, Gabrielyan MY, Gevorgyan N, Giovanetti KL, Girod FX, Goetz JT, Gohn W, Gothe RW, Griffioen KA, Guegan B, Guidal M, Guo L, Hafidi K, Hakobyan H, Hanretty C, Harrison N, Heddle D, Hicks K, Ho D, Holtrop M, Ilieva Y, Ireland DG, Ishkhanov BS, Isupov EL, Jo HS, Joo K, Keller D, Khandaker M, Khetarpal P, Kim A, Kim W, Klein A, Klein FJ, Koirala S, Kubarovsky A, Kubarovsky V, Kuleshov SV, Kvaltine ND, Lewis S, Livingston K, Lu HY, MacGregor IJD, Mao Y, Martinez D, Mayer M, McKinnon B, Mestayer MD, Meyer CA, Mineeva T, Mirazita M, Mokeev V, Montgomery RA, Moutarde H, Munevar E, Camacho CM, Nadel-Turonski P, Nasseripour R, Nepali CS, Niccolai S, Niculescu G, Niculescu I, Osipenko M, Ostrovidov AI, Pappalardo LL, Paremuzyan R, Park S, Pasyuk E, Phelps E, Phillips JJ, Pisano S, Pogorelko O, Pozdniakov S, Price JW, Procureur S, Prok Y, Protopopescu D, Puckett AJR, Ricco G, Rimal D, Ripani M, Rosner G, Rossi P, Sabatie F, Saini MS, Salgado C, Saylor NA, Schott D, Schumacher RA, Seder E, Seraydaryan H, Sharabian YG, Smith GD, Sober DI, Sokhan D, Stepanyan SS, Stepanyan S, Stoler P, Strakovsky II, Strauch S, Taiuti M, Tang W, Taylor CE, Tian Y, Tkachenko S, Trivedi A, Ungaro M, Vernarsky B, Voskanyan H, Voutier E, Walford NK, Watts D, Weinstein LB, Wood MH, Zachariou N, Zana L, Zhang J, Zhao ZW, Zonta Iet al., 2013, Separated structure functions for exclusive <i>K</i><SUP>+</SUP>Λ and <i>K</i><SUP>+</SUP>Σ<SUP>0</SUP> electroproduction at 5.5 GeV measured with CLAS, PHYSICAL REVIEW C, Vol: 87, ISSN: 0556-2813

Journal article

Wu W, Rochford LA, Felton S, Wu Z, Yang JL, Heutz S, Aeppli G, Jones TS, Harrison NM, Fisher AJet al., 2013, Magnetic properties of copper hexadecaphthalocyanine (F<sub>16</sub>CuPc) thin films and powders, JOURNAL OF APPLIED PHYSICS, Vol: 113, ISSN: 0021-8979

Journal article

Risplendi F, Cicero G, Mallia G, Harrison NMet al., 2013, A quantum-mechanical study of the adsorption of prototype dye molecules on rutile-TiO<sub>2</sub>(110): a comparison between catechol and isonicotinic acid, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, Vol: 15, Pages: 235-243, ISSN: 1463-9076

Journal article

Ahmad EA, Mallia G, Kramer D, Kucernak AR, Harrison NMet al., 2013, The stability of LaMnO<sub>3</sub> surfaces: a hybrid exchange density functional theory study of an alkaline fuel cell catalyst, JOURNAL OF MATERIALS CHEMISTRY A, Vol: 1, Pages: 11152-11162, ISSN: 2050-7488

Journal article

Parkes M, Refson K, d'Avezac M, Offer G, Brandon N, Harrison Net al., 2013, Determining Surface Chemistry and Vibrational Properties of SOFC Anode Materials Through <i>ab initio</i> Calculations, SOLID OXIDE FUEL CELLS 13 (SOFC-XIII), Vol: 57, Pages: 2419-2427, ISSN: 1938-5862

Journal article

Ahmad EA, Mallia G, Kramer D, Kucernak AR, Harrison NMet al., 2013, The stability of LaMnO<sub>3</sub> surfaces: a hybrid exchange density functional theory study of an alkaline fuel cell catalyst (vol 1, pg 11152, 2013), JOURNAL OF MATERIALS CHEMISTRY A, Vol: 1, Pages: 15555-15555, ISSN: 2050-7488

Journal article

Mukhopadhyay S, Harrison NM, 2012, Influence of background carriers on magnetic properties of Mn-doped dilute magnetic Si, JOURNAL OF MAGNETISM AND MAGNETIC MATERIALS, Vol: 324, Pages: 3748-3753, ISSN: 0304-8853

Journal article

Harrison N, 2012, Predictive modeling of solar adsorber materials: Structure, equilibrium defect concentrations, optical and vibrational spectra, 244th National Fall Meeting of the American-Chemical-Society (ACS), Publisher: AMER CHEMICAL SOC, ISSN: 0065-7727

Conference paper

Patel M, Mallia G, Liborio L, Harrison NMet al., 2012, Water adsorption on rutile TiO<sub>2</sub>(110) for applications in solar hydrogen production: A systematic hybrid-exchange density functional study, PHYSICAL REVIEW B, Vol: 86, ISSN: 2469-9950

Journal article

Ahmad EA, Mallia G, Kramer D, Tileli V, Kucernak AR, Harrison NMet al., 2012, Comment on "2D Atomic Mapping of Oxidation States in Transition Metal Oxides by Scanning Transmission Electron Microscopy and Electron Energy-Loss Spectroscopy", PHYSICAL REVIEW LETTERS, Vol: 108, ISSN: 0031-9007

Journal article

Ferretti A, Mallia G, Martin-Samos L, Bussi G, Ruini A, Montanari B, Harrison NMet al., 2012, <i>Ab initio</i> complex band structure of conjugated polymers: Effects of hydrid density functional theory and <i>GW</i> schemes, PHYSICAL REVIEW B, Vol: 85, ISSN: 2469-9950

Journal article

Barreto J, Cease H, Diehl HT, Estrada J, Flaugher B, Harrison N, Jones J, Kilminster B, Molina J, Smith J, Schwarz T, Sonnenschein Aet al., 2012, Direct search for low mass dark matter particles with CCDs, PHYSICS LETTERS B, Vol: 711, Pages: 264-269, ISSN: 0370-2693

Journal article

Liborio L, Chew SC, Harrison N, 2012, Atomic structure of the (001) surface of CuGaSe<sub>2</sub>, SURFACE SCIENCE, Vol: 606, Pages: 496-504, ISSN: 0039-6028

Journal article

Bernasconi L, Webster R, Tomic S, Harrison NMet al., 2012, Optical response of extended systems from time-dependent Hartree-Fock and time-dependent density-functional theory, 3rd Workshop on Theory, Modelling and Computational Methods for Semiconductor Materials and Nanostructures (TMCS), Publisher: IOP PUBLISHING LTD, ISSN: 1742-6588

Conference paper

Risplendi F, Cicero G, Mallia G, Bernasconi L, Harrison Net al., 2012, A quantum-mechanical study of ZnO and TiO2 based DSC, APS March Meeting 2012, Publisher: American Physical Society

Since the pioneering work of Graetzel, Dye Sensitized Cells (DSCs) have attracted great attention as cheap and effective solar power devices based on wide bandgap metal oxide electrode. Optimization of the DSC is a challenging task as it is a highly complex interacting molecular system. Surface properties of the metal-oxide and proper sensitization with dyes may strongly affect the efficiency. Optimizated DSCs based on TiO2 photoanodes and organic dye have reached conversion efficiency of about 10{\%} whereas the efficiency of ZnO based DSC has been found to be much lower, although this material has photochemical properties similar to TiO2, in general due to the nature of the binding between sensitizer and semiconductor. For this reason understanding how anchoring groups interact with the metal-oxide is fundamental to shed light on the different behaviour of these materials in DSC. Aim of this work is to address the binding of small organic sensitizers, such as catechol and isonicotinic acid molecules, to TiO2 and ZnO surfaces, in terms of geometry, stability, electronic structure and absorption properties. To this end, we employed quantum-mechanical simulations based on hybrid DFT and hybrid TDDFT.

Conference paper

Wu W, Fisher AJ, Harrison NM, Wang H, Wu Z, Gardener J, Heutz S, Jones T, Aeppli Get al., 2012, Theoretical modeling of the electronic structure and exchange interactions in Cu(II)Pc, International Conference on Strongly Correlated Electron Systems (SCES), Publisher: IOP PUBLISHING LTD, ISSN: 1742-6588

Conference paper

Ahmad EA, Liborio L, Kramer D, Mallia G, Kucernak AR, Harrison NMet al., 2011, Thermodynamic stability of LaMnO<sub>3</sub> and its competing oxides: A hybrid density functional study of an alkaline fuel cell catalyst, PHYSICAL REVIEW B, Vol: 84, ISSN: 2469-9950

Journal article

Wu W, Fisher AJ, Harrison NM, 2011, Theoretical modeling of the electronic structure and exchange interactions in a Cu(II)Pc one-dimensional chain, PHYSICAL REVIEW B, Vol: 84, ISSN: 2469-9950

Journal article

Bush IJ, Tomic S, Searle BG, Mallia G, Bailey CL, Montanari B, Bernasconi L, Carr JM, Harrison NMet al., 2011, Parallel implementation of the <i>ab initio</i> CRYSTAL program: electronic structure calculations for periodic systems, PROCEEDINGS OF THE ROYAL SOCIETY A-MATHEMATICAL PHYSICAL AND ENGINEERING SCIENCES, Vol: 467, Pages: 2112-2126, ISSN: 1364-5021

Journal article

Bernasconi L, Tomic S, Ferrero M, Rerat M, Orlando R, Dovesi R, Harrison NMet al., 2011, First-principles optical response of semiconductors and oxide materials, PHYSICAL REVIEW B, Vol: 83, ISSN: 1098-0121

Journal article

Scaranto J, Mallia G, Harrison NM, 2011, An efficient method for computing the binding energy of an adsorbed molecule within a periodic approach. The application to vinyl fluoride at rutile TiO<sub>2</sub>(110) surface, COMPUTATIONAL MATERIALS SCIENCE, Vol: 50, Pages: 2080-2086, ISSN: 0927-0256

Journal article

Liborio LM, Bailey CL, Mallia G, Tomic S, Harrison NMet al., 2011, Chemistry of defect induced photoluminescence in chalcopyrites: The case of CuAlS<sub>2</sub>, JOURNAL OF APPLIED PHYSICS, Vol: 109, ISSN: 0021-8979

Journal article

Martinez-Casado R, Mallia G, Usvyat D, Maschio L, Casassa S, Schuetz M, Harrison NMet al., 2011, Periodic quantum mechanical simulation of the He-MgO(100) interaction potential, JOURNAL OF CHEMICAL PHYSICS, Vol: 134, ISSN: 0021-9606

Journal article

Martinez-Casado R, Mallia G, Harrison NM, 2011, <i>Ab initio</i> calculation of the MgO(100) interaction with He and Ne: a HF+MP2 and HF+MP2(B3LYP) comparison, CHEMICAL COMMUNICATIONS, Vol: 47, Pages: 11630-11632, ISSN: 1359-7345

Journal article

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