| Year |
Citation |
Score |
| 2022 |
Wang K, Molteni C, Haynes PD. Localized Soft Vibrational Modes and Coherent Structural Phase Transformations in Rutile TiO Nanoparticles under Negative Pressure. Nano Letters. PMID 35797495 DOI: 10.1021/acs.nanolett.2c01939 |
0.595 |
|
| 2020 |
Gołębiowski JR, Kermode JR, Haynes PD, Mostofi AA. Correction: Atomistic QM/MM simulations of the strength of covalent interfaces in carbon nanotube-polymer composites. Physical Chemistry Chemical Physics : Pccp. 22: 14375. PMID 32558862 DOI: 10.1039/d0cp90135k |
0.575 |
|
| 2020 |
Gołębiowski JR, Kermode JR, Haynes PD, Mostofi AA. Atomistic QM/MM simulations of the strength of covalent interfaces in carbon nanotube-polymer composites. Physical Chemistry Chemical Physics : Pccp. 22: 12007-12014. PMID 32421117 DOI: 10.1039/D0Cp01841D |
0.624 |
|
| 2020 |
Prentice JCA, Aarons J, Womack JC, Allen AEA, Andrinopoulos L, Anton L, Bell RA, Bhandari A, Bramley GA, Charlton RJ, Clements RJ, Cole DJ, Constantinescu G, Corsetti F, Dubois SM, ... ... Haynes PD, et al. The ONETEP linear-scaling density functional theory program. The Journal of Chemical Physics. 152: 174111. PMID 32384832 DOI: 10.1063/5.0004445 |
0.838 |
|
| 2020 |
Skylaris CK, Haynes PD. Erratum: "Achieving plane wave accuracy in linear-scaling density functional theory applied to periodic systems: A case study on crystalline silicon" [J. Chem. Phys. 127, 164712 (2007)]. The Journal of Chemical Physics. 152: 119901. PMID 32199427 DOI: 10.1063/5.0005883 |
0.462 |
|
| 2020 |
Skylaris CK, Haynes P, Mostofi AA, Payne M. Corrigendum: Using ONETEP for accurate and efficient O(N) density functional calculations (2005 J. Phys.: Condens. Matter 17 5757). Journal of Physics. Condensed Matter : An Institute of Physics Journal. PMID 32187592 DOI: 10.1088/1361-648X/Ab80F5 |
0.716 |
|
| 2020 |
Haynes P, Skylaris CK, Mostofi AA, Payne M. Corrigendum: Density kernel optimization in the ONETEP code (2008 J. Phys.: Condens. Matter 20 294207). Journal of Physics. Condensed Matter : An Institute of Physics Journal. PMID 32187589 DOI: 10.1088/1361-648X/Ab80F7 |
0.701 |
|
| 2020 |
Skylaris CK, Haynes P, Mostofi AA, Payne M. Corrigendum: Recent progress in linear-scaling density functional calculations with plane waves and pseudopotentials: the ONETEP code (2008 J. Phys.: Condens. Matter 20 064209). Journal of Physics. Condensed Matter : An Institute of Physics Journal. PMID 32187578 DOI: 10.1088/1361-648X/Ab80F6 |
0.762 |
|
| 2020 |
Mostofi AA, Skylaris C, Haynes PD, Payne MC. Corrigendum to “Total-energy calculations on a real space grid with localised functions and a plane-wave basis” [Comput. Phys. Comm. 147/3 (2002) 788–802] Computer Physics Communications. 252: 107232. DOI: 10.1016/J.Cpc.2020.107232 |
0.738 |
|
| 2020 |
Skylaris C, Haynes PD, Mostofi AA, Payne MC. Implementation of linear‐scaling plane wave density functional theory on parallel computers (Phys. Status Solidi B 2006, 243, 973–988) Physica Status Solidi B-Basic Solid State Physics. 257: 2000102. DOI: 10.1002/Pssb.202000102 |
0.742 |
|
| 2020 |
Haynes PD, Skylaris C, Mostofi AA, Payne MC. ONETEP: linear‐scaling density‐functional theory with local orbitals and plane waves (Phys. Status Solidi B 2006, 243, 2489–2499) Physica Status Solidi B-Basic Solid State Physics. 257: 2000101. DOI: 10.1002/Pssb.202000101 |
0.717 |
|
| 2019 |
Prentice JCA, Charlton RJ, Mostofi AA, Haynes PD. Combining embedded mean-field theory with linear-scaling density-functional theory. Journal of Chemical Theory and Computation. PMID 31765137 DOI: 10.1021/Acs.Jctc.9B00956 |
0.726 |
|
| 2019 |
Warwick AR, Íñiguez J, Haynes PD, Bristowe NC. First-Principles Study of Ferroelastic Twins in Halide Perovskites. The Journal of Physical Chemistry Letters. 10: 1416-1421. PMID 30852902 DOI: 10.1021/Acs.Jpclett.9B00202 |
0.332 |
|
| 2018 |
Gołębiowski JR, Kermode JR, Mostofi AA, Haynes PD. Multiscale simulations of critical interfacial failure in carbon nanotube-polymer composites. The Journal of Chemical Physics. 149: 224102. PMID 30553259 DOI: 10.1063/1.5035508 |
0.655 |
|
| 2018 |
Charlton RJ, Fogarty RM, Bogatko S, Zuehlsdorff TJ, Hine NDM, Heeney M, Horsfield AP, Haynes PD. Implicit and explicit host effects on excitons in pentacene derivatives. The Journal of Chemical Physics. 148: 104108. PMID 29544310 DOI: 10.1063/1.5017285 |
0.349 |
|
| 2018 |
Ratcliff LE, Conduit GJ, Hine NDM, Haynes PD. Band structure interpolation using optimized local orbitals from linear-scaling density functional theory Physical Review B. 98. DOI: 10.1103/Physrevb.98.125123 |
0.477 |
|
| 2017 |
Zuehlsdorff TJ, Haynes PD, Payne MC, Hine ND. Predicting solvatochromic shifts and colours of a solvated organic dye: The example of nile red. The Journal of Chemical Physics. 146: 124504. PMID 28388154 DOI: 10.1063/1.4979196 |
0.773 |
|
| 2017 |
Elliott JD, Poli E, Scivetti I, Ratcliff LE, Andrinopoulos L, Dziedzic J, Hine ND, Mostofi AA, Skylaris CK, Haynes PD, Teobaldi G. Chemically Selective Alternatives to Photoferroelectrics for Polarization-Enhanced Photocatalysis: The Untapped Potential of Hybrid Inorganic Nanotubes. Advanced Science (Weinheim, Baden-Wurttemberg, Germany). 4: 1600153. PMID 28251044 DOI: 10.1002/Advs.201600153 |
0.785 |
|
| 2017 |
Corsini NR, Hine ND, Haynes PD, Molteni C. Unravelling the Roles of Size, Ligands, and Pressure in the Piezochromic Properties of CdS Nanocrystals. Nano Letters. PMID 28128961 DOI: 10.1021/Acs.Nanolett.6B04461 |
0.777 |
|
| 2016 |
Zuehlsdorff TJ, Hine ND, Payne MC, Haynes PD. Erratum: "Linear-scaling time-dependent density-functional theory beyond the Tamm-Dancoff approximation: Obtaining efficiency and accuracy with in situ optimised local orbitals" [J. Chem. Phys. 143, 204107 (2015)]. The Journal of Chemical Physics. 144: 219902. PMID 27276973 DOI: 10.1063/1.4953078 |
0.803 |
|
| 2016 |
Tait EW, Ratcliff LE, Payne MC, Haynes PD, Hine ND. Simulation of electron energy loss spectra of nanomaterials with linear-scaling density functional theory. Journal of Physics. Condensed Matter : An Institute of Physics Journal. 28: 195202. PMID 27094207 DOI: 10.1088/0953-8984/28/19/195202 |
0.808 |
|
| 2016 |
Zuehlsdorff TJ, Haynes PD, Hanke F, Payne MC, Hine ND. Solvent effects on electronic excitations of an organic chromophore. Journal of Chemical Theory and Computation. PMID 26967019 DOI: 10.1021/Acs.Jctc.5B01014 |
0.784 |
|
| 2016 |
Poli E, Elliott JD, Ratcliff LE, Andrinopoulos L, Dziedzic J, Hine ND, Mostofi AA, Skylaris CK, Haynes PD, Teobaldi G. The potential of imogolite nanotubes as (co-)photocatalysts: a linear-scaling density functional theory study. Journal of Physics. Condensed Matter : An Institute of Physics Journal. 28: 074003. PMID 26808452 DOI: 10.1088/0953-8984/28/7/074003 |
0.805 |
|
| 2016 |
Bogatko S, Haynes PD, Sathian J, Wade J, Kim JS, Tan KJ, Breeze J, Salvadori E, Horsfield A, Oxborrow M. Molecular Design of a Room-Temperature Maser Journal of Physical Chemistry C. 120: 8251-8260. DOI: 10.1021/Acs.Jpcc.6B00150 |
0.35 |
|
| 2015 |
Zuehlsdorff TJ, Hine ND, Payne MC, Haynes PD. 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: 204107. PMID 26627950 DOI: 10.1063/1.4936280 |
0.803 |
|
| 2015 |
Corsini N, Zhang Y, Little WR, Karatutlu A, Ersoy O, Haynes PD, Molteni C, Hine ND, Gonzalez J, Hernandez I, Rodriguez F, Brazhkin VV, Sapelkin AV. Pressure-induced amorphisation and a new high density amorphous metallic phase in matrix-free Ge nanoparticles. Nano Letters. PMID 26457875 DOI: 10.1021/Acs.Nanolett.5B02627 |
0.76 |
|
| 2015 |
Abdulla M, Refson K, Friend RH, Haynes PD. A first-principles study of the vibrational properties of crystalline tetracene under pressure. Journal of Physics. Condensed Matter : An Institute of Physics Journal. 27: 375402. PMID 26328594 DOI: 10.1088/0953-8984/27/37/375402 |
0.358 |
|
| 2014 |
Goode AE, Hine ND, Chen S, Bergin SD, Shaffer MS, Ryan MP, Haynes PD, Porter AE, McComb DW. Mapping functional groups on oxidised multi-walled carbon nanotubes at the nanometre scale. Chemical Communications (Cambridge, England). 50: 6744-7. PMID 24827593 DOI: 10.1039/C4Cc02026J |
0.73 |
|
| 2013 |
Cole DJ, Chin AW, Hine ND, Haynes PD, Payne MC. Toward Ab Initio Optical Spectroscopy of the Fenna-Matthews-Olson Complex. The Journal of Physical Chemistry Letters. 4: 4206-12. PMID 26296166 DOI: 10.1021/Jz402000C |
0.802 |
|
| 2013 |
Corsini NR, Greco A, Hine ND, Molteni C, Haynes PD. Simulations of nanocrystals under pressure: combining electronic enthalpy and linear-scaling density-functional theory. The Journal of Chemical Physics. 139: 084117. PMID 24006984 DOI: 10.1063/1.4819132 |
0.815 |
|
| 2013 |
Janssen JL, Beaudin J, Hine ND, Haynes PD, Côté M. Bromophenyl functionalization of carbon nanotubes: an ab initio study. Nanotechnology. 24: 375702. PMID 23974267 DOI: 10.1088/0957-4484/24/37/375702 |
0.729 |
|
| 2013 |
Zuehlsdorff TJ, Hine ND, Spencer JS, Harrison NM, Riley DJ, Haynes PD. Linear-scaling time-dependent density-functional theory in the linear response formalism. The Journal of Chemical Physics. 139: 064104. PMID 23947840 DOI: 10.1063/1.4817330 |
0.788 |
|
| 2013 |
Ratcliff LE, Haynes PD. Ab initio calculations of the optical absorption spectra of C60-conjugated polymer hybrids. Physical Chemistry Chemical Physics : Pccp. 15: 13024-31. PMID 23817529 DOI: 10.1039/C3Cp52043A |
0.387 |
|
| 2013 |
Lever G, Cole DJ, Hine ND, Haynes PD, Payne MC. Electrostatic considerations affecting the calculated HOMO-LUMO gap in protein molecules. Journal of Physics. Condensed Matter : An Institute of Physics Journal. 25: 152101. PMID 23470878 DOI: 10.1088/0953-8984/25/15/152101 |
0.814 |
|
| 2012 |
Avraam PW, Hine NDM, Tangney P, Haynes PD. Fermi-level pinning can determine polarity in semiconductor nanorods Physical Review B - Condensed Matter and Materials Physics. 85. DOI: 10.1103/Physrevb.85.115404 |
0.33 |
|
| 2012 |
Hine NDM, Avraam PW, Tangney P, Haynes PD. Linear-scaling density functional theory simulations of polar semiconductor nanorods Journal of Physics: Conference Series. 367. DOI: 10.1088/1742-6596/367/1/012002 |
0.341 |
|
| 2011 |
Hine ND, Dziedzic J, Haynes PD, Skylaris CK. Electrostatic interactions in finite systems treated with periodic boundary conditions: application to linear-scaling density functional theory. The Journal of Chemical Physics. 135: 204103. PMID 22128924 DOI: 10.1063/1.3662863 |
0.755 |
|
| 2011 |
Ratcliff LE, Hine NDM, Haynes PD. Calculating optical absorption spectra for large systems using linear-scaling density functional theory Physical Review B. 84. DOI: 10.1103/Physrevb.84.165131 |
0.484 |
|
| 2011 |
Hine NDM, Robinson M, Haynes PD, Skylaris CK, Payne MC, Mostofi AA. Accurate ionic forces and geometry optimization in linear-scaling density-functional theory with local orbitals Physical Review B - Condensed Matter and Materials Physics. 83. DOI: 10.1103/Physrevb.83.195102 |
0.777 |
|
| 2010 |
Badinski A, Haynes PD, Trail JR, Needs RJ. Methods for calculating forces within quantum Monte Carlo simulations. Journal of Physics. Condensed Matter : An Institute of Physics Journal. 22: 074202. PMID 21386380 DOI: 10.1088/0953-8984/22/7/074202 |
0.318 |
|
| 2010 |
Hine ND, Haynes PD, Mostofi AA, Payne MC. Linear-scaling density-functional simulations of charged point defects in Al2O3 using hierarchical sparse matrix algebra. The Journal of Chemical Physics. 133: 114111. PMID 20866130 DOI: 10.1063/1.3492379 |
0.824 |
|
| 2010 |
Robinson M, Haynes PD. Dynamical effects in ab initio NMR calculations: classical force fields fitted to quantum forces. The Journal of Chemical Physics. 133: 084109. PMID 20815562 DOI: 10.1063/1.3474573 |
0.384 |
|
| 2010 |
Monserrat B, Haynes PD. Truncated spherical-wave basis set for first-principles pseudopotential calculations Journal of Physics a: Mathematical and Theoretical. 43: 465205. DOI: 10.1088/1751-8113/43/46/465205 |
0.508 |
|
| 2009 |
Robinson M, Haynes P. Linear-scaling first-principles study of a quasicrystalline molecular material Chemical Physics Letters. 476: 73-77. DOI: 10.1016/J.Cplett.2009.06.020 |
0.391 |
|
| 2009 |
Hine NDM, Haynes PD, Mostofi AA, Skylaris CK, Payne MC. Linear-scaling density-functional theory with tens of thousands of atoms: Expanding the scope and scale of calculations with ONETEP Computer Physics Communications. 180: 1041-1053. DOI: 10.1016/J.Cpc.2008.12.023 |
0.783 |
|
| 2008 |
Skylaris CK, Haynes PD, Mostofi AA, Payne MC. Recent progress in linear-scaling density functional calculations with plane waves and pseudopotentials: the ONETEP code. Journal of Physics. Condensed Matter : An Institute of Physics Journal. 20: 064209. PMID 21693871 DOI: 10.1088/0953-8984/20/6/064209 |
0.768 |
|
| 2008 |
Conduit GJ, Haynes PD. Diffusion Monte Carlo study of a valley-degenerate electron gas and application to quantum dots Physical Review B. 78. DOI: 10.1103/Physrevb.78.195310 |
0.43 |
|
| 2008 |
Silas P, Yates JR, Haynes PD. Density-functional investigation of the rhombohedral to simple-cubic phase transition of arsenic Physical Review B - Condensed Matter and Materials Physics. 78. DOI: 10.1103/Physrevb.78.174101 |
0.343 |
|
| 2008 |
Haynes PD, Skylaris CK, Mostofi AA, Payne MC. Density kernel optimization in the ONETEP code Journal of Physics Condensed Matter. 20. DOI: 10.1088/0953-8984/20/29/294207 |
0.777 |
|
| 2008 |
Bowler DR, Fattebert J, Gillan MJ, Haynes PD, Skylaris C. Introductory Remarks: Linear Scaling Methods Journal of Physics: Condensed Matter. 20: 290301. DOI: 10.1088/0953-8984/20/29/290301 |
0.522 |
|
| 2007 |
Skylaris CK, Haynes PD. Achieving plane wave accuracy in linear-scaling density functional theory applied to periodic systems: a case study on crystalline silicon. The Journal of Chemical Physics. 127: 164712. PMID 17979376 DOI: 10.1063/1.2796168 |
0.501 |
|
| 2007 |
Mostofi AA, Haynes PD, Skylaris CK, Payne MC. ONETEP: Linear-scaling density-functional theory with plane-waves Molecular Simulation. 33: 551-555. DOI: 10.1080/08927020600932801 |
0.794 |
|
| 2006 |
Haynes PD, Mostof AA, Skylaris C, Payne MC. ONETEP: linear-scaling density-functional theory with plane-waves Journal of Physics: Conference Series. 26: 143-148. DOI: 10.1088/1742-6596/26/1/034 |
0.357 |
|
| 2006 |
Haynes PD, Skylaris CK, Mostofi AA, Payne MC. Elimination of basis set superposition error in linear-scaling density-functional calculations with local orbitals optimised in situ Chemical Physics Letters. 422: 345-349. DOI: 10.1016/J.Cplett.2006.02.086 |
0.764 |
|
| 2006 |
Haynes PD, Skylaris CK, Mostofi AA, Payne MC. ONETEP: Linear-scaling density-functional theory with local orbitals and plane waves Physica Status Solidi (B) Basic Research. 243: 2489-2499. DOI: 10.1002/Pssb.200541457 |
0.793 |
|
| 2006 |
Skylaris CK, Haynes PD, Mostofi AA, Payne MC. Implementation of linear-scaling plane wave density functional theory on parallel computers Physica Status Solidi (B) Basic Research. 243: 973-988. DOI: 10.1002/Pssb.200541328 |
0.748 |
|
| 2005 |
Skylaris CK, Haynes PD, Mostofi AA, Payne MC. Introducing ONETEP: linear-scaling density functional simulations on parallel computers. The Journal of Chemical Physics. 122: 84119. PMID 15836032 DOI: 10.1063/1.1839852 |
0.784 |
|
| 2005 |
Skylaris CK, Haynes PD, Mostofi AA, Payne MC. Using ONETEP for accurate and efficient script O sign(N) density functional calculations Journal of Physics Condensed Matter. 17: 5757-5769. DOI: 10.1088/0953-8984/17/37/012 |
0.782 |
|
| 2004 |
Artacho E, Rohlfing M, Côté M, Haynes PD, Needs RJ, Molteni C. Structural relaxations in electronically excited poly(para-phenylene). Physical Review Letters. 93: 116401. PMID 15447360 DOI: 10.1103/Physrevlett.93.116401 |
0.705 |
|
| 2003 |
Mostofi AA, Haynes PD, Skylaris CK, Payne MC. Preconditioned iterative minimization for linear-scaling electronic structure calculations Journal of Chemical Physics. 119: 8842-8848. DOI: 10.1063/1.1613633 |
0.779 |
|
| 2002 |
Skylaris CK, Diéguez O, Haynes PD, Payne MC. Comparison of variational real-space representations of the kinetic energy operator Physical Review B - Condensed Matter and Materials Physics. 66: 731031-731034. DOI: 10.1103/Physrevb.66.073103 |
0.574 |
|
| 2002 |
Skylaris C, Mostofi AA, Haynes PD, Diéguez O, Payne MC. Nonorthogonal generalized Wannier function pseudopotential plane-wave method Physical Review B. 66. DOI: 10.1103/Physrevb.66.035119 |
0.766 |
|
| 2002 |
C t M, Haynes PD, Molteni C. Material design from first principles: the case of boron nitride polymers Journal of Physics: Condensed Matter. 14: 9997-10009. DOI: 10.1088/0953-8984/14/42/312 |
0.628 |
|
| 2002 |
Mostofi AA, Skylaris CK, Haynes PD, Payne MC. Total-energy calculations on a real space grid with localized functions and a plane-wave basis Computer Physics Communications. 147: 788-802. DOI: 10.1016/S0010-4655(02)00461-7 |
0.78 |
|
| 2001 |
Gan CK, Haynes PD, Payne MC. First-principles density-functional calculations using localized spherical-wave basis sets Physical Review B - Condensed Matter and Materials Physics. 63: 2051091-2051098. DOI: 10.1103/Physrevb.63.205109 |
0.613 |
|
| 2001 |
Côté M, Haynes PD, Molteni C. Boron nitride polymers: Building blocks for organic electronic devices Physical Review B. 63. DOI: 10.1103/Physrevb.63.125207 |
0.622 |
|
| 2001 |
Skylaris CK, Mostofi AA, Haynes PD, Pickard CJ, Payne MC. Accurate kinetic energy evaluation in electronic structure calculations with localized functions on real space grids Computer Physics Communications. 140: 315-322. DOI: 10.1016/S0010-4655(01)00248-X |
0.758 |
|
| 2001 |
Gan CK, Haynes PD, Payne MC. Preconditioned conjugate gradient method for the sparse generalized eigenvalue problem in electronic structure calculations Computer Physics Communications. 134: 33-40. DOI: 10.1016/S0010-4655(00)00188-0 |
0.633 |
|
| 2000 |
Haynes PD, Côté M. Parallel fast Fourier transforms for electronic structure calculations Computer Physics Communications. 130: 130-136. DOI: 10.1016/S0010-4655(00)00049-7 |
0.383 |
|
| 1999 |
Haynes PD, Payne MC. Corrected penalty-functional method for linear-scaling calculations within density-functional theory Physical Review B - Condensed Matter and Materials Physics. 59: 12173-12176. DOI: 10.1103/Physrevb.59.12173 |
0.679 |
|
| 1998 |
Haynes PD, Payne MC. Failure of density-matrix minimization methods for linear-scaling density-functional theory using the Kohn penalty-functional Solid State Communications. 108: 737-741. DOI: 10.1016/S0038-1098(98)00458-X |
0.646 |
|
| 1997 |
Haynes PD, Payne MC. Localised spherical-wave basis set for O(N) total-energy pseudopotential calculations Computer Physics Communications. 102: 17-27. DOI: 10.1016/S0010-4655(97)00028-3 |
0.583 |
|
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