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Number of items: 77.
Australian Research Council (ARC)
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.
Cambridge Trust European Scholarship
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.
Deutsche Forschungsgemeinschaft (DFG)
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.
Engineering and Physical Sciences Research Council (EPSRC)
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.
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.
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.
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.
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.
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.
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.
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 LaxEu1−xO. 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.
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.
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.
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.
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.
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.
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.
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.
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.
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.
European Commission (EC)
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.
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.
Fundação para a Ciência e a Tecnologia (FCT)
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 LaxEu1−xO. Physical review B (Condensed matter and materials physics), Volume 92 (Number 4). doi:10.1103/PhysRevB.92.045202 ISSN 1098-0121.
Great Britain. Department of the Environment (DOE)
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.
Higher Education Funding Council for England (HEFCE)
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.
Imperial College, London
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.
Leverhulme Trust (LT)
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.
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.
Marie Curie International Outgoing Fellowship (IOF)
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.
Ministerstwo Nauki i Szkolnictwa Wyższego
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.
National University of Ireland
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.
National university of Ireland
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.
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.
Natural Sciences and Engineering Research Council of Canada (NSERC)
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.
Poland. Ministerstwo Nauki i Szkolnictwa Wyższego [Ministry of Science and Higher Education]
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.
Research Councils UK (RCUK)
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.
Royal Irish Academy
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.
Royal Society (Great Britain)
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.
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.
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.
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.
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.
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.
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, 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.
Schweizerischer Nationalfonds zur Förderung der Wissenschaftlichen Forschung [Swiss National Science Foundation] (SNSF)
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.
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.
Science and Technology Facilities Council (Great Britain) (STFC)
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.
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.
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.
Seventh Framework Programme (European Commission) (FP7)
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.
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.
Spain. Ministerio de Educación y Ciencia (MEC)
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.
Thomas Young Centre (TYC)
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.
UK Car-Parrinello Consortium, (UKCP)
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.
United States. Department of Energy
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.
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.
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.
University of Cambridge. Department of Physics
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 LaxEu1−xO. Physical review B (Condensed matter and materials physics), Volume 92 (Number 4). doi:10.1103/PhysRevB.92.045202 ISSN 1098-0121.
Winton Programme for the Physics of Sustainability
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.
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.
This list was generated on Fri May 17 02:43:32 2024 BST.