The Library
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Number of items: 84.
2022
Magorrian, Samuel J., Graham, Abigail J., Yeung, Nelson, Ferreira, Fabio, Nguyen, Paul, Barinov, Alexei Victorovich, Fal'ko, Vladimir I., Wilson, Neil R. and Hine, Nicholas D. M. (2022) Band alignment and interlayer hybridisation in transition metal dichalcogenide/hexagonal boron nitride heterostructures. 2D Materials, 9 (4). 045036. doi:10.1088/2053-1583/ac973c ISSN 2053-1583.
Magorrian, Samuel J., Graham, Abigail J., Yeung, Nelson, Ferreira, Fabio, Van Nguyen, Paul, Barinov, Alexei, Falko, Vladimir, Wilson, Neil R. and Hine, Nicholas (2022) Data for Band alignment and interlayer hybridisation in transition metal dichalcogenide/hexagonal boron nitride heterostructures. [Dataset]
Goia, Sofia, Turner, Matthew A. P., Woolley, Jack Matthew, Horbury, Michael D., Borrill, Alexandra , Tully, Joshua J., Cobb, Samuel J., Staniforth, Michael, Hine, Nicholas, Burriss, Adam, Macpherson, Julie V., Robinson, Ben R. and Stavros, Vasilios G. (2022) Ultrafast transient absorption spectroelectrochemistry : femtosecond to nanosecond excited-state relaxation dynamics of the individual components of an anthraquinone redox couple. Chemical Science, 13 (2). pp. 486-496. doi:10.1039/d1sc04993c ISSN 2041-6539.
2021
Loh, Siow Mean, Xia, Xue, Wilson, Neil R. and Hine, Nicholas (2021) Data for Strong in-plane anisotropy in the electronic properties of doped transition metal dichalcogenides exhibited in W1-xNbxS2. [Dataset]
Loh, Siow Mean, Xia, Xue, Wilson, Neil R. and Hine, Nicholas (2021) Strong in-plane anisotropy in the electronic properties of doped transition metal dichalcogenides exhibited in W1βxNbxS2. Physical Review B (Condensed Matter and Materials Physics), 103 . 245410. doi:10.1103/PhysRevB.103.245410 ISSN 1098-0121.
Turner, M. A. P., Hine, Nicholas and Horbury, Michael D. (2021) Data for Exploring the photochemistry of an ethyl sinapate dimer : An attempt towards a better ultraviolet filter. [Dataset]
2020
Xia, Xue, Loh, Siow Mean, Viner, Jacob, Teutsch, Natalie C., Graham, Abigail J., Kandyba, Viktor, Barinov, Alexei, SΓ‘nchez, Ana M., Smith, David C., Hine, Nicholas D. M. and Wilson, Neil R. (2020) Data for Atomic and electronic structure of two-dimensional Mo(1-x)WxS2 alloys. [Dataset]
Graham, Abigail J., Zultak, Johanna, Hamer, Matthew J., Zolyomi, Viktor, Magorrian, Samuel, Barinov, Alexei, Kandyba, Viktor, Giampietri, Alessio, Locatelli, Andrea, Genuzio, Francesca, Teutsch, Natalie C., Salazar, CuauhtΓ©moc, Hine, Nicholas, Falβko, Vladimir I., Gorbachev, Roman V. and Wilson, Neil R. (2020) Ghost anti-crossings caused by interlayer umklapp hybridization of bands in 2D heterostructures. 2D Materials, 8 (1). 015016. doi:10.1088/2053-1583/abc13e ISSN 2053-1583.
Graham, Abigail J., Zultak, Johanna, Hamer, Matthew J., ZΓ³lyomi, Viktor, Magorrian, Samuel, Barinov, Alexei, Kandyba, Viktor, Giampietri, Alessio, Locatelli, Andrea, Genuzio, Francesca, Teutsch, Natalie C., Salazar, CuauhtΓ©moc, Hine, Nicholas D. M., Fal'ko, Vladimir I., Gorbachev, Roman V. and Wilson, Neil R. (2020) Data for Ghost anti-crossings caused by interlayer umklapp hybridization of bands in 2D heterostructures. [Dataset]
Linscott, Edward B., Cole, Daniel J., Hine, Nicholas, Payne, Michael C. and Weber, Cedric (2020) ONETEP + TOSCAM : uniting dynamical mean field theory and linear-scaling density functional theory. The Journal of Chemical Theory and Computation, 16 (8). pp. 4899-4911. doi:10.1021/acs.jctc.0c00162 ISSN 1549-9618.
2019
Turner, M. A. P., Turner, R. J., Horbury, Michael D., Hine, Nicholas and Stavros, Vasilios G. (2019) Examining solvent effects on the ultrafast dynamics of catechol. The Journal of Chemical Physics, 151 (8). 084305. doi:10.1063/1.5116312 ISSN 0021-9606.
Aarons, Jolyon, Verga, L. G., Hine, Nicholas and Skylaris, C-K. (2019) Atom-projected and angular momentum resolved density of states in the ONETEP code. Electronic Structure, 1 (3). 035002. doi:10.1088/2516-1075/ab34f5 ISSN 2516-1075.
Nguyen, Paul V., Teutsch, Natalie C., Wilson, Nathan P., Kahn, Joshua, Xia, Xue, Graham, Abigail J., Kandyba, Viktor, Giampietri, Alessio, Barinov, Alexei, Constantinescu, Gabriel C., Yeung, Nelson, Hine, Nicholas, Xu, Xiaodong, Cobden, David H. and Wilson, Neil R. (2019) Visualizing electrostatic gating effects in two-dimensional heterostructures. Nature, 572 . pp. 220-223. doi:10.1038/s41586-019-1402-1 ISSN 0028-0836.
Carnio, Edoardo, Hine, Nicholas and RΓΆmer, Rudolf A. (2019) Multifractality of ab initio wave functions in doped semiconductors. Physica E: Low-Dimensional Systems and Nanostructures, 111 . pp. 141-147. doi:10.1016/j.physe.2019.02.020 ISSN 1386-9477.
Turner, M. A. P., Hine, Nicholas, Stavros, Vasilios G. and Horbury, Michael D. (2019) Data for Examining solvent effects on the ultrafast dynamics of catechol. [Dataset]
Nguyen, Paul V., Teutsch, Natalie C., Wilson, Nathan, Kahn, Joshua, Xia, Xue, Graham, Abigail J., Kandyba, Viktor, Giampietri, Alessio, Barinov, Alexei, Constantinescu, Gabriel C., Yeung, Nelson, Hine, Nicholas D. M., Xu, Xiaodong, Cobden, David H. and Wilson, Neil R. (2019) Data for Visualizing electrostatic gating effects in two-dimensional heterostructures. [Dataset]
SchrΓΆder, Florian A. Y. N., Turban, David H. P., Musser, Andrew J., Hine, Nicholas D. M. and Chin, Alex W. (2019) Tensor network simulation of multi-environmental open quantum dynamics via machine learning and entanglement renormalisation. Nature Communications, 10 (1). 1062. doi:10.1038/s41467-019-09039-7 ISSN 2041-1723.
Carnio, Edoardo, Hine, Nicholas and RΓΆmer, Rudolf A. (2019) Resolution of the exponent puzzle for the Anderson transition in doped semiconductors. Physical Review B (Condensed Matter and Materials Physics), 99 (8). 081201(R). doi:10.1103/PhysRevB.99.081201 ISSN 1098-0121.
Turner, M. A. P., Horbury, Michael D., Stavros, Vasilios G. and Hine, Nicholas (2019) Determination of secondary species in solution through pump-selective transient absorption spectroscopy and explicit-solvent TDDFT. The Journal of Physical Chemistry A, 123 (4). pp. 873-880. doi:10.1021/acs.jpca.8b11013 ISSN 1089-5639.
Turner, M. A. P., Horbury, Michael D., Stavros, Vasilios G. and Hine, Nicholas (2019) Data for Determination of secondary species in solution through pump-selective transient absorption spectroscopy and explicit-solvent TDDFT. [Dataset]
2018
Rodrigues, NatΓ©rcia das Neves, Cole-Filipiak, Neil C., Turner, Matthew A. P., Krokidi, Konstantina, Thornton, Georgia L., Richings, Gareth, Hine, Nicholas and Stavros, Vasilios G. (2018) Substituent position effects on sunscreen photodynamics : a closer look at methyl anthranilate. Chemical Physics , 515 . pp. 596-602. doi:10.1016/j.chemphys.2018.08.001 ISSN 0301-0104.
Ratcliff, Laura E., Conduit, Gareth J., Hine, Nicholas and Haynes, Peter D. (2018) Band structure interpolation using optimized local orbitals from linear-scaling density functional theory. Physical Review B (Condensed Matter and Materials Physics), 98 (12). 125123. doi:10.1103/PhysRevB.98.125123 ISSN 1098-0121.
Li, Jian-Hao, Zuehlsdorff, Tim J., Payne, Michael C. and Hine, Nicholas (2018) Photophysics and photochemistry of DNA molecules : electronic excited states leading to thymine dimerization. The Journal of Physical Chemistry C, 122 (22). pp. 11633-11640. doi:10.1021/acs.jpcc.8b01252 ISSN 1932-7447.
Das Neves Rodrigues, Natercia, Cole-Filipiak, Neil C., Turner, Matthew A. P., Krokidi, Konstantina, Thornton, Georgia L., Richings, Gareth, Hine, Nicholas and Stavros, Vasilios G. (2018) Data for Substituent position effects on sunscreen photodynamics : a closer look at methyl anthranilate. [Dataset]
Li, Jian-Hao and Hine, Nicholas (2018) Dataset for Photophysics and photochemistry of DNA molecules : electronic excited states leading to thymine dimerization. [Dataset]
Carnio, Edoardo G., Hine, Nicholas D. M. and RΓΆmer, Rudolf A. (2018) Data for Resolution of the exponent puzzle for the Anderson transition in doped semiconductors. [Dataset]
Ratcliff, Laura E., Conduit, Gareth J., Hine, Nicholas and Haynes, Peter D. (2018) Data for Band structure interpolation using optimized local orbitals from linear-scaling density functional theory. [Dataset]
Beanland, R., SΓ‘nchez, Ana M. and Hine, Nicholas (2018) Data for Non-radiative step facets in semiconductor nanowires. [Dataset]
Charlton, R. J., Fogarty, R. M., Bogatko, S., Zuehlsdorff, T. J., Hine, Nicholas, Heeney, M., Horsfield, A. P. and Haynes, P. D. (2018) Implicit and explicit host effects on excitons in pentacene derivatives. The Journal of Chemical Physics, 148 (10). 104108. doi:10.1063/1.5017285 ISSN 0021-9606.
Pyrlin, Sergey V., Hine, Nicholas, Kleij, Arjan W. and Ramos, Marta M. D. (2018) Self-assembly of bis-salphen compounds : from semiflexible chains to webs of nanorings. Soft Matter, 14 (7). pp. 1181-1194. doi:10.1039/C7SM02371E ISSN 1744-683X.
Hine, Nicholas, Charlton, Robert J., Fogarty, R. M., Bogatko, S., Zuehlsdorff, T. J., Heeney, M., Horsfield, A. P. and Haynes, Peter D. (2018) Data for Implicit and explicit host effects on excitons in pentacene derivatives. [Dataset]
2017
Duff, Kevin K. B., Spanu, Leonardo and Hine, Nicholas (2017) Impact of carbonyl formation on cobalt ripening over titania surface. The Journal of Physical Chemistry C, 121 (29). pp. 15880-15887. doi:10.1021/acs.jpcc.7b05371 ISSN 1932-7447.
SΓ‘nchez, Ana M., Zhang, Yunyan, Tait, Edward W., Hine, Nicholas, Liu, Huiyun and Beanland, R. (2017) Nonradiative step facets in semiconductor nanowires. Nano Letters, 17 (4). pp. 2454-2459. doi:10.1021/acs.nanolett.7b00123 ISSN 1530-6984.
Zuehlsdorff, Tim, Haynes, Peter, Payne, Mike and Hine, Nicholas (2017) Predicting solvatochromic shifts and colours of a solvated organic dye : the example of Nile Red. Journal of Chemical Physics, 146 (12). 124504 . doi:10.1063/1.4979196 ISSN 0021-9606.
Wilson, Neil R., Nguyen, Paul V., Seyler, Kyle, Rivera, Pasqual, Marsden, Alexander J., Laker, Zachary P. L., Constantinescu, Gabriel C., Kandyba, Viktor, Barinov, Alexei, Hine, Nicholas, Xu, Xiaodong and Cobden, David H. (2017) Data for Determination of band offsets, hybridization and exciton binding in 2D semiconductor heterostructures. [Dataset]
Wilson, Neil R., Nguyen, Paul V., Seyler, Kyle, Rivera, Pasqual, Marsden, Alexander J., Laker, Zachary P. L., Constantinescu, Gabriel C., Kandyba, Viktor, Barinov, Alexei, Hine, Nicholas, Xu, Xiaodong and Cobden, David H. (2017) Determination of band offsets, hybridization, and exciton binding in 2D semiconductor heterostructures. Science Advances, 3 (2). e1601832. doi:10.1126/sciadv.1601832 ISSN 2375-2548.
Corsini, Niccolo R. C., Hine, Nicholas, Haynes, Peter D. and Molteni, Carla (2017) Unravelling the roles of size, ligands and pressure in the piezochromic properties of CdS nanocrystals. Nano Letters, 17 (2). pp. 1042-1048. doi:10.1021/acs.nanolett.6b04461 ISSN 1530-6984.
Hine, Nicholas (2017) Linear-scaling density functional theory using the projector augmented wave method. Journal of Physics: Condensed Matter, 29 (2). 024001. doi:10.1088/0953-8984/29/2/024001 ISSN 0953-8984.
2016
Lukman, Steven, Cheng, Kai, Hodgkiss, Justin M., Turban, David H. P., Hine, Nicholas, Dong, Shaoqiang, Wu, Jishan, Greenham, Neil C. and Musser, Andrew J. (2016) Tuning the role of charge-transfer states in intramolecular singlet exciton fission through side-group engineering. Nature Communications, 7 . 13622. doi:10.1038/ncomms13622 ISSN 2041-1723.
Hine, Nicholas (2016) Data for Linear-scaling density functional theory using the projector augmented wave method. [Dataset]
Elliott, Joshua D., Poli, Emiliano, Scivetti, Ivan, Ratcliff, Laura E., Andrinopoulos, Lampros, Dziedzic, Jacek, Hine, Nicholas, Mostofi, Arash A., Skylaris, Chris-Kriton, Haynes, Peter D. and Teobaldi, Gilberto (2016) Chemically selective alternatives to photoferroelectrics for polarization-enhanced photocatalysis : the untapped potential of hybrid inorganic nanotubes. Advanced Science . 1600153. doi:10.1002/advs.201600153 ISSN 2198-3844.
Cole, Daniel J. and Hine, Nicholas (2016) Applications of large-scale density functional theory in biology. Journal of Physics : Condensed Matter, 28 (39). 393001. doi:10.1088/0953-8984/28/39/393001 ISSN 0953-8984.
Tait, Edward W., Racliff, Laura E., Payne, Mike C., Haynes, Peter D. and Hine, Nicholas (2016) Simulation of electron energy loss spectra of nanomaterials with linear-scaling density functional theory. Journal of Physics: Condensed Matter, 28 (19). doi:10.1088/0953-8984/28/19/195202 ISSN 0953-8984.
Constantinescu, Gabriel C. and Hine, Nicholas (2016) Multi-purpose Black-Phosphorus/hBN heterostructures. Nano Letters, 16 (4). pp. 2586-2594. doi:10.1021/acs.nanolett.6b00154 ISSN 1530-6984.
Turban, David H. P., Teobaldi, Gilberto, O'Regan, David D. and Hine, Nicholas (2016) Supercell convergence of charge-transfer energies in pentacene molecular crystals from constrained DFT. Physical Review B (Condensed Matter and Materials Physics), 93 . 165102. doi:10.1103/PhysRevB.93.165102 ISSN 1098-0121.
Poli, E., Elliott, J. D., Ratcliff, Laura E., Andrinopoulos, L., Dziedzic, Jacek , Hine, Nicholas, Mostofi, Arash A., Skylaris, Chris-Kriton, Haynes, Peter D. and Teobaldi, Gilberto (2016) The potential of imogolite nanotubes as (co-)photocatalysts : a linear-scaling density functional theory study. Journal of Physics-Condensed Matter, 28 (7). 074003. doi:10.1088/0953-8984/28/7/074003 ISSN 0953-8984.
2015
Zuehlsdorff, T. J., Hine, Nicholas, Payne, Mike C. and Haynes, Peter D. (2015) Linear-scaling time-dependent density-functional theory beyond the Tamm-Dancoff approximation : obtaining efficiency and accuracy with in situ optimised local orbitals. The Journal of Chemical Physics, 143 (20). 204107. doi:10.1063/1.4936280 ISSN 0021-9606.
Corsini, Niccolo R. C., Zhang, Yuanpeng, Little, William R., Karatutlu, Ali, Ersoy, Osman, Haynes, Peter D., Molteni, Carla, Hine, Nicholas, Hernandez, Ignacio, Gonzaez, Jesus, Rodriguez, Fernando, Brazhkin, Vadim V. and Sapelkin, Andrei (2015) Pressure-induced amorphization and a new high density amorphous metallic phase in matrix-free Ge nanoparticles. Nano Letters, 15 (11). pp. 7334-7340. doi:10.1021/acs.nanolett.5b02627 ISSN 1530-6984.
Monteiro, Pedro M. S., Baker, Peter J. (Peter James), Hine, Nicholas, Steinke, Nina-J., Ionescu, Adrian M., Cooper, Joshaniel F. K., Barnes, Crispin H. W., Kinane, Christian J., Salman, Zaher, Wildes, Andrew R., Prokscha, Thomas and Langridge, Sean (2015) Elevated curie temperature and half-metallicity in the ferromagnetic semiconductor LaxEu1βxO. Physical review B (Condensed matter and materials physics), Volume 92 (Number 4). doi:10.1103/PhysRevB.92.045202 ISSN 1098-0121.
Poli, E., Elliott, J. D., Hine, Nicholas, Mostofi, Arash A. and Teobaldi, Gilberto (2015) Large-scale density functional theory simulation of inorganic nanotubes : a case study on Imogolite nanotubes. Materials Research Innovations, 19 (Supplement 4). S272-S282. doi:10.1179/1432891715Z.0000000001560 ISSN 1432-8917.
Constantinescu, Gabriel C. and Hine, Nicholas (2015) Energy landscape and band-structure tuning in realistic MoS2/MoSe2 heterostructures. Physical Review B (Condensed Matter and Materials Physics), 91 (19). pp. 1-9. 195416 . doi:10.1103/PhysRevB.91.195416 ISSN 1098-0121.
Li, Jian-Hao, Zuehlsdorff, T. J., Payne, Mike C. and Hine, Nicholas (2015) Identifying and tracing potential energy surfaces of electronic excitations with specific character via their transition origins : application to oxirane. Physical Chemistry Chemical Physics, 17 (18). pp. 12065-12079. doi:10.1039/c5cp01018g ISSN 1463-9076.
2014
Goode, A. E., Hine, Nicholas, Chen, S., Bergin, S. D., Shaffer, M. S. P., Ryan, M. P., Haynes, P. D., Porter, A. E. and McComb, D. W. (2014) Mapping functional groups on oxidised multiwalled carbon nanotubes at the nanometre scale. Chemical Communications, 50 (51). pp. 6744-6747. doi:10.1039/c4cc02026j ISSN 1359-7345.
Wilkinson, Karl A., Hine, Nicholas and Skylaris, Chris-Kriton (2014) Hybrid MPI-OpenMP Parallelism in the ONETEP Linear-Scaling Electronic Structure Code : application to the Delamination of Cellulose Nanofibrils. Journal of Chemical Theory and Computation, 10 (11). pp. 4782-4794. doi:10.1021/ct500686r ISSN 1549-9618.
Murphy, Samuel T. and Hine, Nicholas (2014) Point Defects and Non-stoichiometry in Li2TiO3. Chemistry of Materials, 26 (4). pp. 1629-1638. doi:10.1021/cm4038473 ISSN 0897-4756.
2013
Todorova, Nevena, Makarucha, Adam J., Hine, Nicholas, Mostofi, Arash A. and Yarovsky, Irene (2013) Dimensionality of carbon nanomaterials determines the binding and dynamics of amyloidogenic peptides : multiscale theoretical simulations. PLoS Computational Biology, 9 (12). e1003360. doi:10.1371/journal.pcbi.1003360 ISSN 1553-7358.
Cole, Daniel J., Chin, Alex W., Hine, Nicholas, Haynes, Peter D. and Payne, Mike C. (2013) Toward ab initio optical spectroscopy of the Fenna-Matthews-Olson complex. Journal of Physical Chemistry Letters, 4 (24). pp. 4206-4212. doi:10.1021/jz402000c ISSN 1948-7185.
Heuer, A. H., Nakagawa, T., Azar, M. Z., Hovis, P. B., Smialek, J. L., Gleeson, B., Hine, Nicholas, Guhl, H., Lee, H. -S., Tangney, P., Foulkes, W. M. C. and Finnis, M. W. (2013) On the growth of Al2O3 scales. Acta Materialia, 61 (18). pp. 6670-6683. doi:10.1016/j.actamat.2013.07.024 ISSN 1359-6454.
Corsini, Niccolo R. C., Greco, Andrea, Hine, Nicholas, Molteni, Carla and Haynes, Peter D. (2013) Simulations of nanocrystals under pressure : combining electronic enthalpy and linear-scaling density-functional theory. Journal of Chemical Physics, 139 (8). pp. 1-10. 084117 . doi:10.1063/1.4819132 ISSN 0021-9606.
Weber, Cedric, O'Regan, David D., Hine, Nicholas, Littlewood, Peter B., Kotliar, Gabriel and Payne, Mike C. (2013) Importance of many-body effects in the kernel of hemoglobin for ligand binding. Physical Review Letters, 110 (10). 106402. doi:10.1103/PhysRevLett.110.106402 ISSN 0031-9007.
Murphy, Samuel T. and Hine, Nicholas (2013) Anisotropic charge screening and supercell size convergence of defect formation energies. Physical Review B (Condensed Matter and Materials Physics), 87 (9). 094111 . doi:10.1103/PhysRevB.87.094111 ISSN 1098-0121.
Janssen, Jonathan Laflamme, Beaudin, Jason, Hine, Nicholas, Haynes, Peter D. and Cote, Michel (2013) Bromophenyl functionalization of carbon nanotubes : an ab initio study. Nanotechnology, 24 (37). pp. 1-7. 375702. doi:10.1088/0957-4484/24/37/375702 ISSN 0957-4484.
Lever, Greg, Cole, Daniel J., Hine, Nicholas, Haynes, Peter D. and Payne, Mike C. (2013) Electrostatic considerations affecting the calculated HOMO-LUMO gap in protein molecules. Journal of Physics-Condensed Matter, 25 (15). pp. 1-7. doi:10.1088/0953-8984/25/15/152101 ISSN 0953-8984.
Zuehlsdorff, T. J., Hine, Nicholas, Spencer, J. S., Harrison, Nicholas (Nicholas M.), Riley, D. J. and Haynes, Peter D. (2013) Linear-scaling time-dependent density-functional theory in the linear response formalism. Journal of Chemical Physics, 139 (6). 064104. doi:10.1063/1.4817330 ISSN 0021-9606.
2012
Ruiz-Serrano, Alvaro, Hine, Nicholas and Skylaris, Chris-Kriton (2012) Pulay forces from localized orbitals optimized in situ using a psinc basis set. Journal of Chemical Physics, 136 (23). 234101 . doi:10.1063/1.4728026 ISSN 0021-9606.
Avraam, Philip W., Hine, Nicholas, Tangney, Paul and Haynes, Peter D. (2012) Fermi-level pinning can determine polarity in semiconductor nanorods. Physical Review B (Condensed Matter and Materials Physics), 85 (11). pp. 1-9. 115404 . doi:10.1103/PhysRevB.85.115404 ISSN 1098-0121.
O'Regan, David D., Hine, Nicholas, Payne, Mike C. and Mostofi, Arash A. (2012) Linear-scaling DFT+U with full local orbital optimization. Physical Review B (Condensed Matter and Materials Physics), 85 (8). pp. 1-10. 085107 . doi:10.1103/PhysRevB.85.085107 ISSN 1098-0121.
Hine, Nicholas, Avraam, Philip W., Tangney, Paul and Haynes, Peter D. (2012) Linear-scaling density functional theory simulations of polar semiconductor nanorods. Journal of Physics : Conference Series, 367 . 012002. doi:10.1088/1742-6596/367/1/012002 ISSN 1742-6596.
Weber, Cedric, O'Regan, David D., Hine, Nicholas, Payne, Mike C., Kotliar, Gabriel and Littlewood, Peter B. (2012) Vanadium dioxide : a Peierls-Mott insulator table against disorder. Physical Review Letters, 108 (25). 256402 . doi:10.1103/PhysRevLett.108.256402 ISSN 0031-9007.
2011
Andrinopoulos, Lampros, Hine, Nicholas and Mostofi, Arash A. (2011) Calculating dispersion interactions using maximally localized Wannier functions. Journal of Chemical Physics, 135 (15). 154105 . doi:10.1063/1.3647912 ISSN 0021-9606.
Avraam, Philip W., Hine, Nicholas, Tangney, Paul and Haynes, Peter D. (2011) Factors influencing the distribution of charge in polar nanocrystals. Physical Review B (Condensed Matter and Materials Physics), 83 (24). pp. 1-5. 241402(R) . doi:10.1103/PhysRevB.83.241402 ISSN 1098-0121.
Barbagallo, M., Stollenwerk, T., Kroha, J., Steinke, Nina-J., Hine, Nicholas, Cooper, Joshaniel F. K., Barnes, Crispin H. W., Ionescu, Adrian M., Monteiro, P. M. D. S., Kim, J. -Y., Ziebeck, K. R. A., Kinane, Christian J., Dalgliesh, R. M., Charlton, Timothy R. and Langridge, Sean (2011) Thickness-dependent magnetic properties of oxygen-deficient EuO. Physical Review B (Condensed Matter and Materials Physics), 84 (7). pp. 1-4. 075219 . doi:10.1103/PhysRevB.84.075219 ISSN 1098-0121.
Hine, Nicholas, Robinson, Mark, Haynes, Peter D., Skylaris, Chris-Kriton, Payne, Mike C. and Mostofi, Arash A. (2011) Accurate ionic forces and geometry optimization in linear-scaling density-functional theory with local orbitals. Physical Review B (Condensed Matter and Materials Physics), 83 (19). 195102 . doi:10.1103/PhysRevB.83.195102 ISSN 1098-0121.
Ratcliff, Laura E., Hine, Nicholas and Haynes, Peter D. (2011) Calculating optical absorption spectra for large systems using linear-scaling density functional theory. Physical Review B (Condensed Matter and Materials Physics), 84 (16). pp. 1-12. 165131 . doi:10.1103/PhysRevB.84.165131 ISSN 1098-0121.
Hine, Nicholas, Dziedzic, Jacek, Haynes, Peter D. and Skylaris, Chris-Kriton (2011) Electrostatic interactions in finite systems treated with periodic boundary conditions : application to linear-scaling density functional theory. Journal of Chemical Physics, 135 (20). 204103 . doi:10.1063/1.3662863 ISSN 0021-9606.
Skylaris, Chris-Kriton, Haynes, Peter D., Mostofi, Arash A., Hine, Nicholas and Payne, Mike C. (2011) Linear-scaling density functional theory with the ONETEP program. Abstracts of papers of the American Chemical Society, 241 . ISSN 0065-7727.
2010
Barbagallo, M., Hine, Nicholas, Cooper, J. F. K., Steinke, N. -J., Ionescu, A., Barnes, C. H. W., Kinane, C. J., Dalgliesh, R. M., Charlton, T. R. and Langridge, S. (2010) Experimental and theoretical analysis of magnetic moment enhancement in oxygen-deficient EuO. Physical Review B (Condensed Matter and Materials Physics), 81 (23). 235216. doi:10.1103/PhysRevB.81.235216 ISSN 1098-0121.
Hine, Nicholas, Haynes, Peter D., Mostofi, Arash A. and Payne, Mike C. (2010) Linear-scaling density-functional simulations of charged point defects in Al2O3 using hierarchical sparse matrix algebra. Journal of Chemical Physics, 133 (11). 114111 . doi:10.1063/1.3492379 ISSN 0021-9606.
O'Regan, David D., Hine, Nicholas, Payne, Mike C. and Mostofi, Arash A. (2010) Projector self-consistent DFT plus U using nonorthogonal generalized Wannier functions. Physical Review B (Condensed Matter and Materials Physics), 82 (8). 081102(R). doi:10.1103/PhysRevB.82.081102 ISSN 1098-0121.
2009
Hine, Nicholas, Haynes, Peter D., Mostofi, Arash A., Skylaris, Chris-Kriton and Payne, Mike C. (2009) Linear-scaling density-functional theory with tens of thousands of atoms : expanding the scope and scale of calculations with ONETEP. Computer Physics Communications, 180 (7). pp. 1041-1053. doi:10.1016/j.cpc.2008.12.023 ISSN 0010-4655.
Hine, Nicholas, Frensch, K., Foulkes, W. M. C. and Finnis, M. W. (2009) Supercell size scaling of density functional theory formation energies of charged defects. Physical Review B (Condensed Matter and Materials Physics), 79 (2). 024112 . doi:10.1103/PhysRevB.79.024112 ISSN 1098-0121.
2007
Hine, Nicholas and Foulkes, W. M. C. (2007) Localization lengths over metal to band insulator transitions. Journal of Physics-Condensed Matter, 19 (50). 506212. doi:10.1088/0953-8984/19/50/506212 ISSN 0953-8984.
Wood, B., Hine, Nicholas, Foulkes, W. M. C. and Garcia-Gonzalez, P. (2007) Quantum Monte Carlo calculations of the surface energy of an electron gas. Physical Review B (Condensed Matter and Materials Physics), 76 (3). pp. 1-6. 035403 . doi:10.1103/PhysRevB.76.035403 ISSN 1098-0121.
2006
Sorouri, A., Foulkes, W. M. C. and Hine, Nicholas (2006) Accurate and efficient method for the treatment of exchange in a plane-wave basis. Journal of Chemical Physics, 124 (6). 064105 . doi:10.1063/1.2166016 ISSN 0021-9606.
This list was generated on Thu Mar 28 19:07:04 2024 GMT.