| Year |
Citation |
Score |
| 2020 |
Oliveira MJT, Papior N, Pouillon Y, Blum V, Artacho E, Caliste D, Corsetti F, de Gironcoli S, Elena AM, García A, García-Suárez VM, Genovese L, Huhn WP, Huhs G, Kokott S, ... ... Payne MC, et al. The CECAM electronic structure library and the modular software development paradigm. The Journal of Chemical Physics. 153: 024117. PMID 32668924 DOI: 10.1063/5.0012901 |
0.636 |
|
| 2020 |
Linscott EB, Cole DJ, Hine NDM, Payne MC, Weber C. ONETEP + TOSCAM: uniting dynamical mean field theory and linear-scaling density functional theory. Journal of Chemical Theory and Computation. PMID 32433876 DOI: 10.1021/Acs.Jctc.0C00162 |
0.639 |
|
| 2020 |
Schaich T, Al Rawi A, Morsman T, Payne M. Dielectric-induced surface wave radiation loss. Proceedings. Mathematical, Physical, and Engineering Sciences. 476: 20190859. PMID 32398941 DOI: 10.1098/Rspa.2019.0859 |
0.31 |
|
| 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, ... ... Payne MC, 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 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 |
0.746 |
|
| 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 |
0.735 |
|
| 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 |
0.775 |
|
| 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 |
0.769 |
|
| 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 |
0.761 |
|
| 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 |
0.747 |
|
| 2019 |
Allen AEA, Robertson MJ, Payne MC, Cole DJ. Development and Validation of the Quantum Mechanical Bespoke Protein Force Field. Acs Omega. 4: 14537-14550. PMID 31528808 DOI: 10.1021/acsomega.9b01769 |
0.541 |
|
| 2019 |
Woods N, Payne M, Hasnip P. Computing the self-consistent field in Kohn-Sham density functional theory. Journal of Physics. Condensed Matter : An Institute of Physics Journal. PMID 31300620 DOI: 10.1088/1361-648X/Ab31C0 |
0.342 |
|
| 2019 |
Irwin BWJ, Vukovic S, Payne MC, Huggins DJ. A Large Scale Study of Hydration Environments Through Hydration Sites. The Journal of Physical Chemistry. B. PMID 31025866 DOI: 10.1021/Acs.Jpcb.9B02490 |
0.669 |
|
| 2019 |
Milman V, Lee MH, Payne MC. Ground-state properties of CoSi2 determined by a total-energy pseudopotential method. Physical Review. B, Condensed Matter. 49: 16300-16308. PMID 10010778 DOI: 10.1103/Physrevb.49.16300 |
0.394 |
|
| 2019 |
Segall MD, Shah R, Pickard CJ, Payne MC. Population analysis of plane-wave electronic structure calculations of bulk materials. Physical Review. B, Condensed Matter. 54: 16317-16320. PMID 9985733 DOI: 10.1103/Physrevb.54.16317 |
0.37 |
|
| 2019 |
Dawson I, Bristowe PD, Lee M, Payne MC, Segall MD, White JA. First-principles study of a tilt grain boundary in rutile. Physical Review. B, Condensed Matter. 54: 13727-13733. PMID 9985288 DOI: 10.1103/Physrevb.54.13727 |
0.436 |
|
| 2019 |
Takada A, Catlow CR, Lin JS, Price GD, Lee MH, Milman V, Payne MC. Ab initio total-energy pseudopotential calculations for polymorphic B2O3 crystals. Physical Review. B, Condensed Matter. 51: 1447-1455. PMID 9978859 DOI: 10.1103/Physrevb.51.1447 |
0.335 |
|
| 2018 |
Linscott EB, Cole DJ, Payne MC, O'Regan DD. Role of spin in the calculation of Hubbard
U
and Hund's
J
parameters from first principles Physical Review B. 98. DOI: 10.1103/Physrevb.98.235157 |
0.567 |
|
| 2018 |
Li J, Zuehlsdorff TJ, Payne MC, Hine NDM. Photophysics and Photochemistry of DNA Molecules: Electronic Excited States Leading to Thymine Dimerization Journal of Physical Chemistry C. 122: 11633-11640. DOI: 10.1021/Acs.Jpcc.8B01252 |
0.311 |
|
| 2017 |
Allen AEA, Payne MC, Cole DJ. Harmonic Force Constants for Molecular Mechanics Force Fields via Hessian Matrix Projection. Journal of Chemical Theory and Computation. PMID 29161029 DOI: 10.1021/Acs.Jctc.7B00785 |
0.583 |
|
| 2017 |
Fokas AS, Cole DJ, Hine NDM, Wells SA, Payne MC, Chin AW. Evidence for Correlated Static Disorder in the Fenna-Matthews-Olson Complex. The Journal of Physical Chemistry Letters. PMID 28485971 DOI: 10.1021/Acs.Jpclett.7B00669 |
0.626 |
|
| 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 |
0.648 |
|
| 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 |
0.673 |
|
| 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 |
0.697 |
|
| 2016 |
Cole DJ, Vilseck JZ, Tirado-Rives J, Payne MC, Jorgensen WL. Biomolecular Force Field Parameterization via Atoms-in-Molecule Electron Density Partitioning. Journal of Chemical Theory and Computation. PMID 27057643 DOI: 10.1021/Acs.Jctc.6B00027 |
0.714 |
|
| 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 |
0.659 |
|
| 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 |
0.681 |
|
| 2015 |
Li JH, Zuehlsdorff TJ, Payne MC, Hine ND. Identifying and tracing potential energy surfaces of electronic excitations with specific character via their transition origins: application to oxirane. Physical Chemistry Chemical Physics : Pccp. 17: 12065-79. PMID 25875632 DOI: 10.1039/C5Cp01018G |
0.397 |
|
| 2015 |
Bell RA, Dubois SMM, Payne MC, Mostofi AA. Electronic transport calculations in the onetep code: Implementation and applications Computer Physics Communications. 193: 78-88. DOI: 10.1016/J.Cpc.2015.04.002 |
0.704 |
|
| 2014 |
Lee LP, Limas NG, Cole DJ, Payne MC, Skylaris CK, Manz TA. Expanding the Scope of Density Derived Electrostatic and Chemical Charge Partitioning to Thousands of Atoms. Journal of Chemical Theory and Computation. 10: 5377-90. PMID 26583221 DOI: 10.1021/Ct500766V |
0.651 |
|
| 2014 |
Lever G, Cole DJ, Lonsdale R, Ranaghan KE, Wales DJ, Mulholland AJ, Skylaris CK, Payne MC. Large-Scale Density Functional Theory Transition State Searching in Enzymes. The Journal of Physical Chemistry Letters. 5: 3614-9. PMID 26278727 DOI: 10.1021/Jz5018703 |
0.651 |
|
| 2014 |
Bell RA, Payne MC, Mostofi AA. Does water dope carbon nanotubes? The Journal of Chemical Physics. 141: 164703. PMID 25362328 DOI: 10.1063/1.4898712 |
0.638 |
|
| 2014 |
Belfield WJ, Cole DJ, Martin IL, Payne MC, Chau PL. Constrained geometric simulation of the nicotinic acetylcholine receptor. Journal of Molecular Graphics & Modelling. 52: 1-10. PMID 24955489 DOI: 10.1016/J.Jmgm.2014.05.001 |
0.565 |
|
| 2014 |
Weber C, Cole DJ, O'Regan DD, Payne MC. Renormalization of myoglobin-ligand binding energetics by quantum many-body effects. Proceedings of the National Academy of Sciences of the United States of America. 111: 5790-5. PMID 24717844 DOI: 10.1073/Pnas.1322966111 |
0.641 |
|
| 2014 |
Bell RA, Payne MC, Mostofi AA. Improving the conductance of carbon nanotube networks through resonant momentum exchange Physical Review B - Condensed Matter and Materials Physics. 89. DOI: 10.1103/Physrevb.89.245426 |
0.602 |
|
| 2014 |
Lever G, Cole DJ, Lonsdale R, Ranaghan KE, Wales DJ, Mulholland AJ, Skylaris CK, Payne MC. Large-scale density functional theory transition state searching in enzymes Journal of Physical Chemistry Letters. 5: 3614-3619. DOI: 10.1021/jz5018703 |
0.569 |
|
| 2014 |
Lee LP, Limas NG, Cole DJ, Payne MC, Skylaris CK, Manz TA. Expanding the scope of density derived electrostatic and chemical charge partitioning to thousands of atoms Journal of Chemical Theory and Computation. 10: 5377-5390. DOI: 10.1021/ct500766v |
0.563 |
|
| 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 |
0.759 |
|
| 2013 |
Lee LP, Cole DJ, Skylaris CK, Jorgensen WL, Payne MC. Polarized Protein-Specific Charges from Atoms-in-Molecule Electron Density Partitioning. Journal of Chemical Theory and Computation. 9: 2981-2991. PMID 23894231 DOI: 10.1021/Ct400279D |
0.701 |
|
| 2013 |
Huggins DJ, Payne MC. Assessing the accuracy of inhomogeneous fluid solvation theory in predicting hydration free energies of simple solutes. The Journal of Physical Chemistry. B. 117: 8232-44. PMID 23763625 DOI: 10.1021/Jp4042233 |
0.688 |
|
| 2013 |
Weber C, O'Regan DD, Hine ND, Littlewood PB, Kotliar G, Payne MC. Importance of many-body effects in the Kernel of hemoglobin for ligand binding. Physical Review Letters. 110: 106402. PMID 23521275 DOI: 10.1103/Physrevlett.110.106402 |
0.343 |
|
| 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 |
0.767 |
|
| 2013 |
Lee LP, Cole DJ, Payne MC, Skylaris CK. Natural bond orbital analysis in the ONETEP code: applications to large protein systems. Journal of Computational Chemistry. 34: 429-44. PMID 23065758 DOI: 10.1002/Jcc.23150 |
0.655 |
|
| 2012 |
Cole DJ, O'Regan DD, Payne MC. Ligand Discrimination in Myoglobin from Linear-Scaling DFT+U. The Journal of Physical Chemistry Letters. 3: 1448-52. PMID 26285620 DOI: 10.1021/Jz3004188 |
0.645 |
|
| 2012 |
Weber C, O'Regan DD, Hine ND, Payne MC, Kotliar G, Littlewood PB. Vanadium dioxide: a Peierls-Mott insulator stable against disorder. Physical Review Letters. 108: 256402. PMID 23004627 DOI: 10.1103/Physrevlett.108.256402 |
0.34 |
|
| 2012 |
Bernstein N, Várnai C, Solt I, Winfield SA, Payne MC, Simon I, Fuxreiter M, Csányi G. QM/MM simulation of liquid water with an adaptive quantum region. Physical Chemistry Chemical Physics : Pccp. 14: 646-56. PMID 22089416 DOI: 10.1039/C1Cp22600B |
0.363 |
|
| 2012 |
O'Regan DD, Payne MC, Mostofi AA. Generalized Wannier functions: A comparison of molecular electric dipole polarizabilities Physical Review B - Condensed Matter and Materials Physics. 85. DOI: 10.1103/Physrevb.85.193101 |
0.656 |
|
| 2012 |
O'Regan DD, Hine NDM, Payne MC, Mostofi AA. Linear-scaling DFT+U with full local orbital optimization Physical Review B - Condensed Matter and Materials Physics. 85. DOI: 10.1103/Physrevb.85.085107 |
0.703 |
|
| 2011 |
Huggins DJ, Marsh M, Payne MC. Thermodynamic Properties of Water Molecules at a Protein-Protein Interaction Surface. Journal of Chemical Theory and Computation. 7: 3514-3522. PMID 24554921 DOI: 10.1021/Ct200465Z |
0.643 |
|
| 2011 |
Cole DJ, Rajendra E, Roberts-Thomson M, Hardwick B, McKenzie GJ, Payne MC, Venkitaraman AR, Skylaris CK. Interrogation of the protein-protein interactions between human BRCA2 BRC repeats and RAD51 reveals atomistic determinants of affinity. Plos Computational Biology. 7: e1002096. PMID 21789034 DOI: 10.1371/Journal.Pcbi.1002096 |
0.599 |
|
| 2011 |
Dziedzic J, Helal HH, Skylaris CK, Mostofi AA, Payne MC. Minimal parameter implicit solvent model for ab initio electronic-structure calculations Epl. 95. DOI: 10.1209/0295-5075/95/43001 |
0.708 |
|
| 2011 |
O'Regan DD, Payne MC, Mostofi AA. Subspace representations in ab initio methods for strongly correlated systems Physical Review B - Condensed Matter and Materials Physics. 83. DOI: 10.1103/Physrevb.83.245124 |
0.636 |
|
| 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 |
0.795 |
|
| 2011 |
Huggins DJ, Marsh M, Payne MC. Thermodynamic properties of water molecules at a protein-protein interaction surface Journal of Chemical Theory and Computation. 7: 3514-3522. DOI: 10.1021/ct200465z |
0.586 |
|
| 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 |
0.792 |
|
| 2010 |
Huggins DJ, McKenzie GJ, Robinson DD, Narváez AJ, Hardwick B, Roberts-Thomson M, Venkitaraman AR, Grant GH, Payne MC. Computational analysis of phosphopeptide binding to the polo-box domain of the mitotic kinase PLK1 using molecular dynamics simulation Plos Computational Biology. 6. PMID 20711360 DOI: 10.1371/Journal.Pcbi.1000880 |
0.649 |
|
| 2010 |
Bartók AP, Payne MC, Kondor R, Csányi G. Gaussian approximation potentials: the accuracy of quantum mechanics, without the electrons. Physical Review Letters. 104: 136403. PMID 20481899 DOI: 10.1103/Physrevlett.104.136403 |
0.41 |
|
| 2010 |
De Gortari I, Portella G, Salvatella X, Bajaj VS, van der Wel PC, Yates JR, Segall MD, Pickard CJ, Payne MC, Vendruscolo M. Time averaging of NMR chemical shifts in the MLF peptide in the solid state. Journal of the American Chemical Society. 132: 5993-6000. PMID 20387894 DOI: 10.1021/Ja9062629 |
0.345 |
|
| 2010 |
Cole DJ, Skylaris CK, Rajendra E, Venkitaraman AR, Payne MC. Protein-protein interactions from linear-scaling first-principles quantum-mechanical calculations Epl. 91. DOI: 10.1209/0295-5075/91/37004 |
0.648 |
|
| 2010 |
O'Regan DD, Hine NDM, Payne MC, Mostofi AA. Projector self-consistent DFT+U using nonorthogonal generalized Wannier functions Physical Review B - Condensed Matter and Materials Physics. 82. DOI: 10.1103/Physrevb.82.081102 |
0.682 |
|
| 2010 |
Skylaris C, Cole DJ, Fox SJ, Rajendra E, Payne MC, Venkitaraman AR. Application of Large-Scale First Principles Quantum Mechanical Calculations With the ONETEP Program To Biophysical Problems Biophysical Journal. 98: 11a. DOI: 10.1016/J.Bpj.2009.12.064 |
0.636 |
|
| 2009 |
Cole DJ, Payne MC, Ciacchi LC. Water structuring and collagen adsorption at hydrophilic and hydrophobic silicon surfaces. Physical Chemistry Chemical Physics : Pccp. 11: 11395-9. PMID 20024408 DOI: 10.1039/B816125A |
0.574 |
|
| 2009 |
Solt I, Kulhánek P, Simon I, Winfield S, Payne MC, Csányi G, Fuxreiter M. Evaluating boundary dependent errors in QM/MM simulations. The Journal of Physical Chemistry. B. 113: 5728-35. PMID 19341253 DOI: 10.1021/Jp807277R |
0.309 |
|
| 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 |
0.798 |
|
| 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 |
0.781 |
|
| 2008 |
Gao SP, Pickard CJ, Payne MC, Zhu J, Yuan J. Theory of core-hole effects in 1s core-level spectroscopy of the first-row elements Physical Review B - Condensed Matter and Materials Physics. 77. DOI: 10.1103/Physrevb.77.115122 |
0.357 |
|
| 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 |
0.792 |
|
| 2008 |
Ciacchi LC, Cole DJ, Payne MC, Gumbsch P. Stress-driven oxidation chemistry of wet silicon surfaces Journal of Physical Chemistry C. 112: 12077-12080. DOI: 10.1021/Jp804078N |
0.574 |
|
| 2007 |
Cole DJ, Payne MC, Csányi G, Spearing SM, Colombi Ciacchi L. Development of a classical force field for the oxidized Si surface: application to hydrophilic wafer bonding. The Journal of Chemical Physics. 127: 204704. PMID 18052443 DOI: 10.1063/1.2799196 |
0.601 |
|
| 2007 |
Gortari ID, Galvan M, Ireta J, Segall M, Pickard CJ, Payne M. Theoretical investigations of oxygen-17 NMR chemical shifts to discriminate among helical forms. Journal of Physical Chemistry A. 111: 13099-13105. PMID 18020316 DOI: 10.1021/Jp0751817 |
0.311 |
|
| 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 |
0.8 |
|
| 2007 |
Cole DJ, Payne MC, Colombi Ciacchi L. Stress development and impurity segregation during oxidation of the Si(1 0 0) surface Surface Science. 601: 4888-4898. DOI: 10.1016/J.Susc.2007.08.013 |
0.583 |
|
| 2006 |
Heady L, Fernandez-Serra M, Mancera RL, Joyce S, Venkitaraman AR, Artacho E, Skylaris CK, Ciacchi LC, Payne MC. Novel structural features of CDK inhibition revealed by an ab initio computational method combined with dynamic simulations. Journal of Medicinal Chemistry. 49: 5141-53. PMID 16913703 DOI: 10.1021/Jm060190+ |
0.305 |
|
| 2006 |
Moras G, Csanyi G, Payne MC, De Vita A. A novel molecular dynamics approach to large semiconductor systems Physica B: Condensed Matter. 376: 936-939. DOI: 10.1016/J.Physb.2005.12.233 |
0.355 |
|
| 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 |
0.782 |
|
| 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 |
0.794 |
|
| 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 |
0.769 |
|
| 2005 |
Lin Z, Orlov A, Lambert RM, Payne MC. New insights into the origin of visible light photocatalytic activity of nitrogen-doped and oxygen-deficient anatase TiO2. The Journal of Physical Chemistry. B. 109: 20948-52. PMID 16853715 DOI: 10.1021/Jp053547E |
0.302 |
|
| 2005 |
Payne MC, Csányi G, Albaret T, De Vita A. A novel quantum/classical hybrid simulation technique. Chemphyschem : a European Journal of Chemical Physics and Physical Chemistry. 6: 1731-4. PMID 16144009 DOI: 10.1002/Cphc.200400585 |
0.345 |
|
| 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 |
0.796 |
|
| 2005 |
Clark SJ, Segall MD, Pickard CJ, Hasnip PJ, Probert MIJ, Refson K, Payne MC. First principles methods using CASTEP Zeitschrift Fur Kristallographie. 220: 567-570. DOI: 10.1524/Zkri.220.5.567.65075 |
0.311 |
|
| 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 |
0.795 |
|
| 2005 |
Csányi G, Albaret T, Moras G, Payne MC, De Vita A. Multiscale hybrid simulation methods for material systems Journal of Physics Condensed Matter. 17. DOI: 10.1088/0953-8984/17/27/R02 |
0.302 |
|
| 2004 |
Csányi G, Albaret T, Payne MC, De Vita A. "Learn on the fly": A hybrid classical and quantum-mechanical molecular dynamics simulation Physical Review Letters. 93. DOI: 10.1103/Physrevlett.93.175503 |
0.341 |
|
| 2004 |
Yates JR, Pickard CJ, Payne MC, Dupree R, Profeta M, Mauri F. Theoretical investigation of Oxygen-17 NMR shielding and electric field gradients in glutamic acid polymorphs Journal of Physical Chemistry A. 108: 6032-6037. DOI: 10.1021/Jp049362+ |
0.33 |
|
| 2003 |
Nevidomskyy AH, Csányi G, Payne MC. Chemically active substitutional nitrogen impurity in carbon nanotubes. Physical Review Letters. 91: 105502. PMID 14525489 DOI: 10.1103/Physrevlett.91.105502 |
0.666 |
|
| 2003 |
Probert MIJ, Payne MC. Improving the convergence of defect calculations in supercells: An ab initio study of the neutral silicon vacancy Physical Review B - Condensed Matter and Materials Physics. 67: 752041-7520411. DOI: 10.1103/Physrevb.67.075204 |
0.376 |
|
| 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 |
0.792 |
|
| 2003 |
Yates JR, Pickard CJ, Payne MC, Mauri F. Relativistic nuclear magnetic resonance chemical shifts of heavy nuclei with pseudopotentials and the zeroth-order regular approximation Journal of Chemical Physics. 118: 5746-5753. DOI: 10.1063/1.1541625 |
0.363 |
|
| 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 |
0.648 |
|
| 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 |
0.783 |
|
| 2002 |
Segall MD, Lindan PJD, Probert MJ, Pickard CJ, Hasnip PJ, Clark SJ, Payne MC. First-principles simulation: Ideas, illustrations and the CASTEP code Journal of Physics Condensed Matter. 14: 2717-2744. DOI: 10.1088/0953-8984/14/11/301 |
0.362 |
|
| 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 |
0.798 |
|
| 2001 |
Hytha M, Štich I, Gale JD, Terakura K, Payne MC. Thermodynamics of catalytic formation of dimethyl ether from methanol in acidic zeolites Chemistry - a European Journal. 7: 2521-2527. PMID 11465443 DOI: 10.1002/1521-3765(20010618)7:12<2521::Aid-Chem25210>3.0.Co;2-N |
0.325 |
|
| 2001 |
Pérez R, Jarvis MR, Payne MC. Mechanical response of diamond at nanometer scales: Diamond polishing and atomic force microscopy Materials Research Society Symposium - Proceedings. 648. DOI: 10.1557/Proc-649-Q8.6 |
0.317 |
|
| 2001 |
Jayawardane DN, Pickard CJ, Brown LM, Payne MC. Cubic boron nitride: Experimental and theoretical energy-loss near-edge structure Physical Review B - Condensed Matter and Materials Physics. 64: 1151071-1151074. DOI: 10.1103/Physrevb.64.115107 |
0.397 |
|
| 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 |
0.672 |
|
| 2001 |
Payne MC, Hytha M, Štich I, Gale JD, Terakura K. First principles calculation of the free energy barrier for the reaction of methanol in a zeolite catalyst Microporous and Mesoporous Materials. 48: 375-381. DOI: 10.1016/S1387-1811(01)00360-2 |
0.352 |
|
| 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 |
0.781 |
|
| 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 |
0.686 |
|
| 2000 |
Pickard CJ, Winkler B, Chen RK, Payne MC, Lee MH, Lin JS, White JA, Milman V, Vanderbilt D. Structural properties of lanthanide and actinide compounds within the plane wave pseudopotential approach Physical Review Letters. 85: 5122-5. PMID 11102201 DOI: 10.1103/Physrevlett.85.5122 |
0.557 |
|
| 2000 |
Telling RH, Pickard CJ, Payne MC, Field JE. Theoretical strength and cleavage of diamond Physical Review Letters. 84: 5160-3. PMID 10990892 DOI: 10.1103/Physrevlett.84.5160 |
0.359 |
|
| 2000 |
Pickard CJ, Payne MC. Second-order k·p perturbation theory with Vanderbilt pseudopotentials and plane waves Physical Review B - Condensed Matter and Materials Physics. 62: 4383-4388. DOI: 10.1103/Physrevb.62.4383 |
0.415 |
|
| 2000 |
Thomson DI, Heine V, Payne MC, Marzari N, Finnis MW. Insight into gallium behavior in aluminum grain boundaries from calculation on Σ = 11 (113) boundary Acta Materialia. 48: 3623-3632. DOI: 10.1016/S1359-6454(00)00175-0 |
0.547 |
|
| 2000 |
Milman V, Winkler B, White JA, Pickard CJ, Payne MC, Akhmatskaya EV, Nobes RH. Electronic Structure, Properties, and Phase Stability of Inorganic Crystals: A Pseudopotential Plane-Wave Study International Journal of Quantum Chemistry. 77: 895-910. DOI: 10.1002/(Sici)1097-461X(2000)77:5<895::Aid-Qua10>3.0.Co;2-C |
0.401 |
|
| 2000 |
Pickard CJ, Winkler B, Chen RK, Payne MC, Lee MH, Lin JS, White JA, Milman V, Vanderbilt D. Structural properties of lanthanide and actiniae compounds within the plane wave pseudopotential approach Physical Review Letters. 85: 5122-5125. |
0.47 |
|
| 1999 |
Marzari N, Vanderbilt D, De Vita A, Payne MC. Thermal contraction and disordering of the Al(110) surface Physical Review Letters. 82: 3296-3299. DOI: 10.1103/Physrevlett.82.3296 |
0.637 |
|
| 1999 |
Abarenkov IV, Tupitsyn II, Kuznetsov VG, Payne MC. Electronic structure of crystalline phosphorus pentoxide and the effect of an Ag impurity Physical Review B - Condensed Matter and Materials Physics. 60: 7881-7885. DOI: 10.1103/Physrevb.60.7881 |
0.37 |
|
| 1999 |
Pickard CJ, Payne MC. Extrapolative approaches to Brillouin-zone integration Physical Review B - Condensed Matter and Materials Physics. 59: 4685-4693. DOI: 10.1103/Physrevb.59.4685 |
0.337 |
|
| 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 |
0.714 |
|
| 1999 |
Pérez R, Štich I, Payne MC, Terakura K. Chemical interactions in noncontact AFM on semiconductor surfaces: Si(111), Si(100) and GaAs(110) Applied Surface Science. 140: 320-326. DOI: 10.1016/S0169-4332(98)00548-0 |
0.31 |
|
| 1998 |
Segall MD, Payne MC, Ellis SW, Tucker GT, Boyes RN. First principles calculation of the activity of cytochrome P450 Physical Review E - Statistical Physics, Plasmas, Fluids, and Related Interdisciplinary Topics. 57: 4618-4621. DOI: 10.1103/Physreve.57.4618 |
0.309 |
|
| 1998 |
Pérez R, Štich I, Payne MC, Terakura K. Surface-tip interactions in noncontact atomic-force microscopy on reactive surfaces: Si(111) Physical Review B - Condensed Matter and Materials Physics. 58: 10835-10849. DOI: 10.1103/Physrevb.58.10835 |
0.323 |
|
| 1998 |
Segall MD, Payne MC, Boyes RN. An ab initio study of the conformational energy map of acetylcholine Molecular Physics. 93: 365-370. DOI: 10.1080/002689798169032 |
0.374 |
|
| 1998 |
Sandré E, Payne MC, Gale JD. First principles location of the transition state for formation of dimethyl ether in a zeolite Chemical Communications. 2445-2446. DOI: 10.1039/A806437G |
0.312 |
|
| 1998 |
Pérez R, Payne MC, Štich I, Terakura K. Contrast mechanism in non-contact AFM on reactive surfaces Applied Surface Science. 123: 249-254. DOI: 10.1016/S0169-4332(97)00536-9 |
0.318 |
|
| 1998 |
Ge Q, King DA, Marzari N, Payne MC. First principles calculation of the energy and structure of two solid surface phases on Ir{100} Surface Science. 418: 529-535. DOI: 10.1016/S0039-6028(98)00764-X |
0.559 |
|
| 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 |
0.682 |
|
| 1998 |
Ruiz E, Payne MC. One‐Dimensional Intercalation Compound 2 HgS⋅SnBr2: Ab Initio Electronic Structure Calculations and Molecular Dynamics Simulations Chemistry: a European Journal. 4: 2485-2492. DOI: 10.1002/(Sici)1521-3765(19981204)4:12<2485::Aid-Chem2485>3.0.Co;2-L |
0.348 |
|
| 1997 |
Segall MD, Payne MC, Ellis SW, Tucker GT, Boyes RN. Ab initio molecular modeling in the study of drug metabolism European Journal of Drug Metabolism and Pharmacokinetics. 22: 283-289. PMID 9512922 DOI: 10.1007/Bf03190958 |
0.322 |
|
| 1997 |
Dawson I, Bristowe PD, White JA, Payne MC. First principles computer simulation of the defect chemistry of rutile TiO2 Materials Research Society Symposium - Proceedings. 453: 203-208. DOI: 10.1557/Proc-453-203 |
0.359 |
|
| 1997 |
Molteni C, Marzari N, Payne MC, Heine V. Sliding mechanisms in aluminum grain boundaries Physical Review Letters. 79: 869-872. DOI: 10.1103/Physrevlett.79.869 |
0.562 |
|
| 1997 |
Marzari N, Vanderbilt D, Payne MC. Ensemble density-functional theory for Ab initio molecular dynamics of metals and finite-temperature insulators Physical Review Letters. 79: 1337-1340. DOI: 10.1103/Physrevlett.79.1337 |
0.676 |
|
| 1997 |
Pérez R, Payne MC, Štich I, Terakura K. Role of covalent tip-surface interactions in noncontact atomic force microscopy on reactive surfaces Physical Review Letters. 78: 678-681. DOI: 10.1103/Physrevlett.78.678 |
0.319 |
|
| 1997 |
Abarenkov IV, Bulatov VL, Godby R, Heine V, Payne MC, Souchko PV, Titov AV, Tupitsyn II. Electronic-structure multiconfiguration calculation of a small cluster embedded in a local-density approximation host Physical Review B - Condensed Matter and Materials Physics. 56: 1743-1750. DOI: 10.1103/Physrevb.56.1743 |
0.405 |
|
| 1997 |
Jarvis MR, White ID, Godby RW, Payne MC. Supercell technique for total-energy calculations of finite charged and polar systems Physical Review B - Condensed Matter and Materials Physics. 56: 14972-14978. DOI: 10.1103/Physrevb.56.14972 |
0.419 |
|
| 1997 |
Payne MC. The future of the total energy pseudopotential technique and its application to minerals Phase Transitions. 61: 41-49. DOI: 10.1080/01411599708223728 |
0.337 |
|
| 1997 |
Hu P, King DA, Crampin S, Lee M, Payne MC. Ab initio diffusional potential energy surface for CO chemisorption on Pd{110} at high coverage: Coupled translation and rotation The Journal of Chemical Physics. 107: 8103-8109. DOI: 10.1063/1.475073 |
0.344 |
|
| 1997 |
Ge Q, Hu P, King DA, Lee MH, White JA, Payne MC. Site symmetry dependence of repulsive interactions between chemisorbed oxygen atoms on Pt{100}-(1×1) Journal of Chemical Physics. 106: 1210-1215. DOI: 10.1063/1.473217 |
0.312 |
|
| 1997 |
Shah R, Gale JD, Payne MC. Comparing the acidities of zeolites and SAPOs from first principles Chemical Communications. 131-132. DOI: 10.1039/A605200B |
0.315 |
|
| 1997 |
Shah R, Gale JD, Payne MC. In situ study of reactive intermediates of methanol in zeolites from first principles calculations Journal of Physical Chemistry B. 101: 4787-4797. DOI: 10.1021/Jp9639509 |
0.335 |
|
| 1997 |
Morrison I, Li aJ-, Jenkins S, Xantheas SS, Payne MC. Ab-Initio Total Energy Studies of the Static and Dynamical Properties of Ice Ih Journal of Physical Chemistry B. 101: 6146-6150. DOI: 10.1021/Jp963277N |
0.336 |
|
| 1997 |
Goringe CM, Clark LJ, Lee MH, Payne MC, Stich I, White JA, Gillan MJ, Sutton AP. The GaAs(001)-(2 × 4) surface: Structure, chemistry, and adsorbates Journal of Physical Chemistry B. 101: 1498-1509. DOI: 10.1021/Jp962853C |
0.304 |
|
| 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 |
0.67 |
|
| 1997 |
Shah R, Payne MC, Gale JD. Acid-base catalysis in zeolites from first principles International Journal of Quantum Chemistry. 61: 393-398. DOI: 10.1002/(Sici)1097-461X(1997)61:3<393::Aid-Qua5>3.0.Co;2-R |
0.395 |
|
| 1996 |
Payne MC, Francis GP, Molteni C, Marzari N, Deyirmenjian V, Heine V. Ab initio investigation of grain boundary sliding Materials Research Society Symposium - Proceedings. 408: 283-289. DOI: 10.1557/Proc-408-283 |
0.512 |
|
| 1996 |
Molteni C, Francis GP, Payne MC, Heine V. Temperature and strain rate effects in grain boundary sliding Materials Research Society Symposium - Proceedings. 408: 277-282. DOI: 10.1557/Proc-408-277 |
0.355 |
|
| 1996 |
Dawson I, Bristowe PD, Payne MC, Lee MH. Ab initio investigation of a grain boundary in a transition metal oxide Materials Research Society Symposium - Proceedings. 408: 271-276. DOI: 10.1557/Proc-408-271 |
0.39 |
|
| 1996 |
Perez R, Payne MC, Stich I, Terakura K. First principles simulations of nanoindentation and atomic force microscopy on silicon surfaces Materials Research Society Symposium - Proceedings. 408: 255-260. DOI: 10.1557/Proc-408-255 |
0.335 |
|
| 1996 |
Makov G, Shah R, Payne MC. Periodic boundary conditions in ab initio calculations. II. Brillouin-zone sampling for aperiodic systems Physical Review B - Condensed Matter and Materials Physics. 53: 15513-15517. DOI: 10.1103/Physrevb.51.4014 |
0.627 |
|
| 1996 |
Fu R, Lee MH, Payne MC. An ab initio approach to determining the parameters of the model Hamiltonian Ĥ Journal of Physics Condensed Matter. 8: 2539-2548. DOI: 10.1088/0953-8984/8/15/005 |
0.382 |
|
| 1996 |
Deyirmenjian VB, Heine V, Payne MC, Milman V, Finnis MW. Improved representation of metallic bonding in atomistic simulations Philosophical Magazine Letters. 73: 39-44. DOI: 10.1080/095008396180975 |
0.33 |
|
| 1996 |
Bridgeman CH, Buckingham AD, Skipper NT, Payne MC. Ab-initio total energy study of uncharged 2:1 clays and their interaction with water Molecular Physics. 89: 879-888. DOI: 10.1080/00268979609482512 |
0.372 |
|
| 1996 |
Segall MD, Pickard CJ, Shah R, Payne MC. Population analysis in plane wave electronic structure calculations Molecular Physics. 89: 571-577. DOI: 10.1080/00268979609482494 |
0.418 |
|
| 1996 |
Molteni C, Francis GP, Payne MC, Heine V. Grain boundary sliding: An ab initio simulation Materials Science and Engineering B. 37: 121-126. DOI: 10.1016/0921-5107(95)01468-3 |
0.309 |
|
| 1996 |
Lindan PJD, Harrison NM, Holender JM, Gillan MJ, Payne MC. The TiO2(100) (1 × 3) reconstruction: Insights from ab initio calculations Surface Science. 364: 431-438. DOI: 10.1016/0039-6028(96)00646-2 |
0.401 |
|
| 1996 |
Dawson I, Bristowe PD, Lee MH, Payne MC, Segall MD, White JA. First-principles study of a tilt grain boundary in rutile Physical Review B - Condensed Matter and Materials Physics. 54: 13727-13733. |
0.325 |
|
| 1995 |
Pérez R, Payne MC, Simpson AD. First principles simulations of silicon nanoindentation. Physical Review Letters. 75: 4748-4751. PMID 10059987 DOI: 10.1103/Physrevlett.75.4748 |
0.314 |
|
| 1995 |
Deyirmenjian VB, Heine V, Payne MC, Milman V, Lynden-Bell RM, Finnis MW. Ab initio atomistic simulation of the strength of defective aluminum and tests of empirical force models. Physical Review. B, Condensed Matter. 52: 15191-15207. PMID 9980873 DOI: 10.1103/Physrevb.52.15191 |
0.372 |
|
| 1995 |
Holender JM, Gillan MJ, Payne MC, Simpson AD. Static, dynamic, and electronic properties of liquid gallium studied by first-principles simulation. Physical Review. B, Condensed Matter. 52: 967-975. PMID 9980672 DOI: 10.1103/Physrevb.52.967 |
0.367 |
|
| 1995 |
Refson K, Wogelius RA, Fraser DG, Payne MC, Lee MH, Milman V. Water chemisorption and reconstruction of the MgO surface. Physical Review B. 52: 10823-10826. PMID 9980179 DOI: 10.1103/Physrevb.52.10823 |
0.325 |
|
| 1995 |
Winkler B, Milman V, Payne MC. Ab initio total energy studies of minerals using density functional theory and the local density approximation Mineralogical Magazine. 59: 589-596. DOI: 10.1180/Minmag.1995.059.397.02 |
0.443 |
|
| 1995 |
Shah R, De Vita A, Payne MC. Ab initio study of tritium defects in lithium oxide Journal of Physics: Condensed Matter. 7: 6981-6992. DOI: 10.1088/0953-8984/7/35/005 |
0.341 |
|
| 1995 |
Ursenbach CP, Madden PA, Stich I, Payne MC. Cluster formation in sodium-doped zeolite Y: Ab-initio simulation study Journal of Physical Chemistry. 99: 6697-6714. DOI: 10.1021/J100017A062 |
0.304 |
|
| 1995 |
Rez P, Bruley J, Brohan P, Payne M, Garvie L. Review of methods for calculating near edge structure Ultramicroscopy. 59: 159-167. DOI: 10.1016/0304-3991(95)00025-V |
0.433 |
|
| 1995 |
Hu P, King DA, Lee MH, Payne MC. Orbital mixing in CO chemisorption on transition metal surfaces Chemical Physics Letters. 246: 73-78. DOI: 10.1016/0009-2614(95)01070-P |
0.357 |
|
| 1995 |
Winkler B, Milman V, Hennion B, Payne MC, Lee MH, Lin JS. Ab initio total energy study of brucite, diaspore and hypothetical hydrous wadsleyite Physics and Chemistry of Minerals. 22: 461-467. DOI: 10.1007/BF00200324 |
0.312 |
|
| 1994 |
Milman V, Jesson DE, Pennycook SJ, Payne MC, Lee MH, Stich I. Large-scale ab initio study of the binding and diffusion of a Ge adatom on the Si(100) surface. Physical Review B. 50: 2663-2666. PMID 9976492 DOI: 10.1103/Physrevb.50.2663 |
0.332 |
|
| 1994 |
Morris SJ, Bass JM, Matthai CC, Milman V, Payne MC. Reflectance anisotropy of reconstructed GaAs(001) surfaces Journal of Vacuum Science & Technology B. 12: 2684-2688. DOI: 10.1116/1.587231 |
0.317 |
|
| 1994 |
Kruse C, Finnis MW, Milman VY, Payne MC, Vita AD, Gillan MJ. First‐Principles Calculations for Niobium Atoms on a Sapphire Surface Journal of the American Ceramic Society. 77: 431-436. DOI: 10.1111/J.1151-2916.1994.Tb07011.X |
0.392 |
|
| 1994 |
Robertson IJ, Thomson DI, Heine V, Payne MC. A database of structural energies of aluminium from ab initio calculations Journal of Physics: Condensed Matter. 6: 9963-9972. DOI: 10.1088/0953-8984/6/46/014 |
0.397 |
|
| 1994 |
Hu P, King D, Crampin S, Lee M, Payne M. Gradient corrections in density functional theory calculations for surfaces: Co on Pd{110} Chemical Physics Letters. 230: 501-506. DOI: 10.1016/0009-2614(94)01184-2 |
0.42 |
|
| 1994 |
Lin JS, Payne MC, Heine V, McConnell JDC. Ab initio calculations on (OH)4 defects in α-quartz Physics and Chemistry of Minerals. 21: 150-155. DOI: 10.1007/Bf00203145 |
0.336 |
|
| 1993 |
De Vita A, Stich I, Gillan MJ, Payne MC, Clarke LJ. Dynamics of dissociative chemisorption: Cl2/Si(111)-(2 x 1). Physical Review Letters. 71: 1276-1279. PMID 10055495 DOI: 10.1103/Physrevlett.71.1276 |
0.338 |
|
| 1993 |
Stich I, Payne MC, King-Smith RD, Lin JS, Clarke LJ, Brommer KD, Joannopoulos JD, Larson BE. Stich et al. reply. Physical Review Letters. 71: 3613. PMID 10055025 DOI: 10.1103/Physrevlett.71.3613 |
0.375 |
|
| 1993 |
Milman V, Payne MC, Heine V, Needs RJ, Lin JS, Lee MH. Free energy and entropy of diffusion by ab initio molecular dynamics: Alkali ions in silicon. Physical Review Letters. 70: 2928-2931. PMID 10053689 DOI: 10.1103/Physrevlett.70.2928 |
0.311 |
|
| 1993 |
Robertson IJ, Heine V, Payne MC. Cohesion in aluminum systems: A first-principles assessment of "glue" schemes. Physical Review Letters. 70: 1944-1947. PMID 10053426 DOI: 10.1103/Physrevlett.70.1944 |
0.363 |
|
| 1993 |
Johnson NF, Payne MC. Microscopic theory of periodic conductance resonances in narrow channels. Physical Review Letters. 70: 1513-1516. PMID 10053311 DOI: 10.1103/Physrevlett.70.1513 |
0.326 |
|
| 1993 |
Jin JM, Lewis LJ, Milman V, Stich I, Payne MC. Point-defect-induced crystal growth: An ab initio study. Physical Review. B, Condensed Matter. 48: 11465-11468. PMID 10007474 DOI: 10.1103/Physrevb.48.11465 |
0.302 |
|
| 1993 |
Lin JS, Qteish A, Payne MC, Heine V. Optimized and transferable nonlocal separable ab initio pseudopotentials. Physical Review. B, Condensed Matter. 47: 4174-4180. PMID 10006559 DOI: 10.1103/Physrevb.47.4174 |
0.418 |
|
| 1993 |
Milman V, Pennycook SJ, Jesson DE, Payne MC, Stich I. AB Initio Study of the Ge Adsorption and Diffusion on Si (100) Surface Mrs Proceedings. 317. DOI: 10.1557/Proc-317-9 |
0.329 |
|
| 1993 |
Bass JM, Matthai CC, Milman V, Payne M. Electronic structure of the Si6/Ge6(111) superlattice strained to a Ge substrate Semiconductor Science and Technology. 8: 2121-2124. DOI: 10.1088/0268-1242/8/12/015 |
0.319 |
|
| 1993 |
Payne MC, Stich I, De Vita A, Gillan MJ, Clarke LJ. Dynamics of dissociative chemisorption Cl2/Si(111)-2 × 1 Faraday Discussions. 96: 151-159. DOI: 10.1039/Fd9939600151 |
0.364 |
|
| 1993 |
Bird DM, Clarke LJ, Payne MC, Stich I. Dissociation of H2 on Mg(0001) Chemical Physics Letters. 212: 518-524. DOI: 10.1016/0009-2614(93)87239-Y |
0.402 |
|
| 1993 |
Štich I, Payne MC, De Vita A, Gillan MJ, Clarke LJ. Chemically driven molecular decomposition at semiconductor surfaces Chemical Physics Letters. 212: 617-623. DOI: 10.1016/0009-2614(93)85494-9 |
0.363 |
|
| 1992 |
Arias TA, Payne MC, Joannopoulos JD. Ab initio molecular dynamics: Analytically continued energy functionals and insights into iterative solutions. Physical Review Letters. 69: 1077-1080. PMID 10047117 DOI: 10.1103/Physrevlett.69.1077 |
0.731 |
|
| 1992 |
Bird DM, Clarke LJ, King-Smith RD, Payne MC, Stich I, Sutton AP. First principles calculation of the structure and energy of Si(113). Physical Review Letters. 69: 3785-3788. PMID 10046913 DOI: 10.1103/Physrevlett.69.3785 |
0.351 |
|
| 1992 |
Bigger JR, McInnes DA, Sutton AP, Payne MC, Stich I, King-Smith RD, Bird DM, Clarke LJ. Atomic and electronic structures of the 90 degrees partial dislocation in silicon. Physical Review Letters. 69: 2224-2227. PMID 10046430 DOI: 10.1103/Physrevlett.69.2224 |
0.36 |
|
| 1992 |
Stich I, Payne MC, King-Smith RD, Lin JS, Clarke LJ. Ab initio total-energy calculations for extremely large systems: Application to the Takayanagi reconstruction of Si(111). Physical Review Letters. 68: 1351-1354. PMID 10046144 DOI: 10.1103/Physrevlett.68.1351 |
0.403 |
|
| 1992 |
De Vita A, Gillan MJ, Lin JS, Payne MC, Stich I, Clarke LJ. Defect energetics in MgO treated by first-principles methods. Physical Review. B, Condensed Matter. 46: 12964-12973. PMID 10003335 DOI: 10.1103/Physrevb.46.12964 |
0.459 |
|
| 1992 |
Arias TA, Payne MC, Joannopoulos JD. Ab initio molecular-dynamics techniques extended to large-length-scale systems. Physical Review. B, Condensed Matter. 45: 1538-1549. PMID 10001651 DOI: 10.1103/PhysRevB.45.1538 |
0.661 |
|
| 1992 |
Payne MC, Teter MP, Allan DC, Arias TA, Joannopoulos JD. Iterative minimization techniques for ab initio total-energy calculations: Molecular dynamics and conjugate gradients Reviews of Modern Physics. 64: 1045-1097. DOI: 10.1103/Revmodphys.64.1045 |
0.707 |
|
| 1992 |
Payne MC, Clarke LJ, Stich I, Stoneham AM. Role of parallel architectures in periodic boundary calculations. Discussion Philosophical Transactions of the Royal Society A. 341: 211-220. DOI: 10.1098/Rsta.1992.0095 |
0.407 |
|
| 1992 |
Hammer B, Jacobsen KW, Milman V, Payne MC. Stacking fault energies in aluminium Journal of Physics: Condensed Matter. 4: 10453-10460. DOI: 10.1088/0953-8984/4/50/033 |
0.339 |
|
| 1992 |
Payne MC, King-Smith RD, Stich I, Lin JS, Clarke LJ. Ab initio total energy calculations on parallel computers: Application to the takayanagi reconstruction Physica Scripta. 1992: 265-269. DOI: 10.1088/0031-8949/1992/T45/057 |
0.356 |
|
| 1992 |
Clarke LJ, Štich I, Payne MC. Large-scale ab initio total energy calculations on parallel computers Computer Physics Communications. 72: 14-28. DOI: 10.1016/0010-4655(92)90003-H |
0.417 |
|
| 1991 |
Robertson IJ, Payne MC, Heine V. Multi-Atom Bonding in Aluminium over a Wide Range of Coordination Number Epl. 15: 301-306. DOI: 10.1209/0295-5075/15/3/012 |
0.37 |
|
| 1991 |
Heine V, Robertson IJ, Payne MC, Murrell JN, Phillips JC, Weaire D. Many-atom interactions in solids. Discussion Philosophical Transactions - Royal Society. Mathematical, Physical and Engineering Sciences. 334: 393-405. DOI: 10.1098/Rsta.1991.0021 |
0.345 |
|
| 1991 |
Robertson IJ, Payne MC, Heine V. Self-consistency in total energy calculations: Implications for empirical and semi-empirical schemes Journal of Physics: Condensed Matter. 3: 8351-8367. DOI: 10.1088/0953-8984/3/43/003 |
0.423 |
|
| 1990 |
Tarnow E, Dallot P, Bristowe PD, Joannopoulos JD, Francis GP, Payne MC. Structural complexity in grain boundaries with covalent bonding. Physical Review. B, Condensed Matter. 42: 3644-3657. PMID 9995879 DOI: 10.1103/Physrevb.42.3644 |
0.739 |
|
| 1990 |
Tarnow E, Arias T, Bristowe PD, Dallot P, Francis GP, Joannopoulos JD, Payne MC. The Relationship Between The Microscopic Properties Of Semiconducting Grain-Boundaries And Their Orientation Mrs Proceedings. 193. DOI: 10.1557/Proc-193-235 |
0.781 |
|
| 1990 |
Godby R, Needs R, Payne M. Materials under the mathematical microscope Physics World. 3: 39-43. DOI: 10.1088/2058-7058/3/10/21 |
0.335 |
|
| 1990 |
Robertson IJ, Payne MC. k-point sampling and the k.p method in pseudopotential total energy calculations Journal of Physics: Condensed Matter. 2: 9837-9852. DOI: 10.1088/0953-8984/2/49/010 |
0.359 |
|
| 1990 |
Francis GP, Payne MC. Finite basis set corrections to total energy pseudopotential calculations Journal of Physics: Condensed Matter. 2: 4395-4404. DOI: 10.1088/0953-8984/2/19/007 |
0.389 |
|
| 1990 |
Hafner J, Payne MC. A dynamical simulated annealing approach to the electronic structure of liquid metals Journal of Physics: Condensed Matter. 2: 221-230. DOI: 10.1088/0953-8984/2/1/018 |
0.431 |
|
| 1990 |
Payne MC, Teter MP, Allan DC. Car–Parrinello methods Journal of the Chemical Society, Faraday Transactions. 86: 1221-1226. DOI: 10.1039/Ft9908601221 |
0.391 |
|
| 1989 |
Tarnow E, Joannopoulos JD, Payne MC. Antisites, antistructures, and bond-switching reactions in layered chalcogenides. Physical Review. B, Condensed Matter. 39: 6017-6024. PMID 9949024 DOI: 10.1103/Physrevb.39.6017 |
0.684 |
|
| 1989 |
Payne MC, Needels M, Joannopoulos JD. Surface reconstructions on germanium Journal of Physics: Condensed Matter. 1. DOI: 10.1088/0953-8984/1/Sb/012 |
0.5 |
|
| 1989 |
Tarnow E, Bristowe PD, Joannopoulos JD, Payne MC. Predicting the structure and energy of a grain boundary in germanium Journal of Physics: Condensed Matter. 1: 327-333. DOI: 10.1088/0953-8984/1/2/001 |
0.739 |
|
| 1989 |
Payne MC. Error cancellation in the molecular dynamics method for total energy calculations Journal of Physics: Condensed Matter. 1: 2199-2210. DOI: 10.1088/0953-8984/1/12/004 |
0.36 |
|
| 1989 |
Payne MC, Tarnow E, Bristowe PD, Joannopoulos JD. Ab Initio Materials Science and Engineering using the Molecular Dynamics Method for Total Energy Pseudopotential Calculations Molecular Simulation. 4: 79-94. DOI: 10.1080/08927028908021966 |
0.515 |
|
| 1989 |
Payne MC, Roberts N, Needs RJ, Needels M, Joannopoulos JD. Total energy and stress of metal and semiconductor surfaces Surface Science Letters. 1-20. DOI: 10.1016/0039-6028(89)90748-6 |
0.487 |
|
| 1988 |
Tarnow E, Payne MC, Joannopoulos JD. Pairing of electrons by a point defect in c-As2Se3. Physical Review Letters. 61: 1772-1775. PMID 10038892 DOI: 10.1103/Physrevlett.61.1772 |
0.712 |
|
| 1988 |
Needels M, Payne MC, Joannopoulos JD. High-order reconstructions of the Ge(100) surface. Physical Review. B, Condensed Matter. 38: 5543-5546. PMID 9946994 |
0.333 |
|
| 1988 |
Payne MC, Needels M, Joannopoulos JD. Symmetry breaking in the molecular-dynamics method for ab initio total-energy calculations. Physical Review. B, Condensed Matter. 37: 8138-8144. PMID 9944145 DOI: 10.1103/Physrevb.37.8138 |
0.542 |
|
| 1988 |
Tarnow E, Bristowe PD, Joannopoulos JD, Payne MC. Ab-Initio Molecular Dynamics Approach to the Study of Grain Boundaries in Semiconductors Mrs Proceedings. 141. DOI: 10.1557/Proc-141-333 |
0.761 |
|
| 1988 |
Payne MC, Bristowe PD, Joannopoulos JD. Ab-Initio Calculation Of The Microscopic Properties Of A Grain Boundary In Germanium Le Journal De Physique Colloques. 49. DOI: 10.1051/Jphyscol:1988512 |
0.492 |
|
| 1987 |
Needels M, Payne MC, Joannopoulos JD. Ab initio molecular dynamics on the Ge(100) surface. Physical Review Letters. 58: 1765-1768. PMID 10034530 DOI: 10.1103/PhysRevLett.58.1765 |
0.397 |
|
| 1987 |
Payne MC, Bristowe PD, Joannopoulos JD. Ab initio determination of the structure of a grain boundary by simulated quenching. Physical Review Letters. 58: 1348-1351. PMID 10034408 DOI: 10.1103/Physrevlett.58.1348 |
0.525 |
|
| 1987 |
Payne MC. An ab initio investigation of the Takayanagi reconstruction Journal of Physics C: Solid State Physics. 20. DOI: 10.1088/0022-3719/20/36/003 |
0.358 |
|
| 1986 |
Payne MC, Joannopoulos JD, Allan DC, Teter MP, Vanderbilt DH. Molecular dynamics and ab initio total energy calculations. Physical Review Letters. 56: 2656. PMID 10033057 DOI: 10.1103/Physrevlett.56.2656 |
0.645 |
|
| 1986 |
Payne MC, Bristowe PD, Joannopoulos JD. Theoretical Investigation of Twist Boundaries in Germanium Mrs Proceedings. 77. DOI: 10.1557/Proc-77-205 |
0.517 |
|
| 1986 |
Payne MC. Transfer Hamiltonian description of resonant tunnelling Journal of Physics C: Solid State Physics. 19: 1145-1155. DOI: 10.1088/0022-3719/19/8/013 |
0.307 |
|
| 1984 |
Payne MC, Levi AFJ, Phillips WA, Inkson JC, Adkins CJ. Phonon structure of amorphous germanium by inelastic electron tunnelling spectroscopy Journal of Physics C: Solid State Physics. 17: 1643-1653. DOI: 10.1088/0022-3719/17/10/006 |
0.605 |
|
| 1984 |
Payne MC, Inkson JC. Longitudinal-optic-transverse-optic vibrational mode splittings in tetrahedral network glasses Journal of Non-Crystalline Solids. 68: 351-360. DOI: 10.1016/0022-3093(84)90016-4 |
0.54 |
|
| 1983 |
Payne MC, Inkson JC. Inelastic electron tunnelling spectroscopy Journal of Physics C: Solid State Physics. 16: 4259-4272. DOI: 10.1088/0022-3719/16/21/025 |
0.587 |
|
| 1983 |
Payne MC, Davies RA, Inkson JC, Pepper M. Energy loss rate in silicon inversion layers Journal of Physics C: Solid State Physics. 16: L291-L299. DOI: 10.1088/0022-3719/16/10/007 |
0.55 |
|
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