Mike C. Payne, Ph.D. - Publications

Affiliations: 
Physics University of Cambridge, Cambridge, England, United Kingdom 
Website:
http://www.phy.cam.ac.uk/directory/paynem

317 high-probability publications. We are testing a new system for linking publications to authors. You can help! If you notice any inaccuracies, please sign in and mark papers as correct or incorrect matches. If you identify any major omissions or other inaccuracies in the publication list, please let us know.

Year Citation  Score
2021 Kumanek B, Stando G, Stando P, Matuszek K, Milowska KZ, Krzywiecki M, Gryglas-Borysiewicz M, Ogorzałek Z, Payne MC, MacFarlane D, Janas D. Enhancing thermoelectric properties of single-walled carbon nanotubes using halide compounds at room temperature and above. Scientific Reports. 11: 8649. PMID 33883634 DOI: 10.1038/s41598-021-88079-w  1
2020 Kuziel AW, Milowska KZ, Chau PL, Boncel S, Koziol KK, Yahya N, Payne MC. The True Amphipathic Nature of Graphene Flakes: A Versatile 2D Stabilizer. Advanced Materials (Deerfield Beach, Fla.). e2000608. PMID 32672882 DOI: 10.1002/Adma.202000608  1
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  1
2020 Várnai C, Irwin BWJ, Payne MC, Csányi G, Chau PL. Functional movements of the GABA type A receptor. Physical Chemistry Chemical Physics : Pccp. PMID 32633279 DOI: 10.1039/D0Cp01128B  1
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  0.01
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  0.01
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  1
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  1
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  1
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  1
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  0.01
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  1
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  1
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  1
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  0.01
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  1
2019 White JA, Bird DM, Payne MC, Stich I. Surface corrugation in the dissociative adsorption of H2 on Cu(100). Physical Review Letters. 73: 1404-1407. PMID 10056784 DOI: 10.1103/Physrevlett.73.1404  0.01
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  0.01
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  0.01
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  0.01
2019 White JA, Bird DM, Payne MC. Dissociation of H2 on W(100). Physical Review. B, Condensed Matter. 53: 1667-1674. PMID 9983631 DOI: 10.1103/Physrevb.53.1667  0.01
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  0.01
2018 Irwin BWJ, Vukovič S, Payne MC, ElGamacy M, Chau PL. Prediction of GABARAP Interaction with the GABA type A Receptor. Proteins. PMID 30218455 DOI: 10.1002/Prot.25589  1
2018 Webb Hooper M, Carpenter K, Payne M, Resnicow K. Effects of a culturally specific tobacco cessation intervention among African American Quitline enrollees: a randomized controlled trial. Bmc Public Health. 18: 123. PMID 29321008 DOI: 10.1186/S12889-017-5015-Z  0.01
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  0.01
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  1
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  1
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  1
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  1
2017 Hooper MW, Payne M, Parkinson KA. Tobacco cessation pharmacotherapy use among racial/ethnic minorities in the United States: Considerations for primary care Family Medicine and Community Health. 5: 193-203. DOI: 10.15212/Fmch.2017.0138  1
2017 McCarthy NLC, Brooks NJ, Tyler AII, ElGamacy M, Welche PRL, Payne MC, Chau P-. A combined X-ray scattering and simulation study of halothane in membranes at raised pressures Chemical Physics Letters. 671: 21-27. DOI: 10.1016/J.Cplett.2016.12.041  1
2016 Cole JM, Cheng X, Payne MC. Modeling Pair Distribution Functions of Rare-Earth Phosphate Glasses Using Principal Component Analysis. Inorganic Chemistry. PMID 27753490 DOI: 10.1021/Acs.Inorgchem.6B00907  0.01
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  1
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  1
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  1
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  1
2016 Baldock RJN, Pártay LB, Bartók AP, Payne MC, Csányi G. Determining pressure-temperature phase diagrams of materials Physical Review B - Condensed Matter and Materials Physics. 93. DOI: 10.1103/Physrevb.93.174108  1
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  1
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  1
2015 Hey T, Payne MC. Open science decoded Nature Physics. 11: 367-369. DOI: 10.1038/Nphys3313  1
2015 Wieteska JR, Welche PRL, Tu KM, ElGamacy M, Csanyi G, Payne MC, Chau PL. Isoflurane does not aggregate inside POPC bilayers at high pressure: Implications for pressure reversal of general anaesthesia Chemical Physics Letters. 638: 116-121. DOI: 10.1016/J.Cplett.2015.07.065  1
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  1
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  1
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  1
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  1
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  1
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  1
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  1
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  1
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  1
2014 Payne MC, Osgood R, Brown A. Sa1087 H. pylori Frequency in a Case Series of 119 Patients With Parasitic Diseases Gastroenterology. 146: S-196. DOI: 10.1016/S0016-5085(14)60691-0  0.01
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  1
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  1
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  1
2013 Dubois SM, Declerck X, Charlier JC, Payne MC. Spin filtering and magneto-resistive effect at the graphene/h-BN ribbon interface. Acs Nano. 7: 4578-85. PMID 23641732 DOI: 10.1021/Nn401322T  1
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  1
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  1
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  1
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  1
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  1
2012 Payne MC, Brown CA, Reusser DA, Lee H. Ecoregional analysis of nearshore sea-surface temperature in the North Pacific. Plos One. 7: e30105. PMID 22253893 DOI: 10.1371/journal.pone.0030105  1
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  1
2012 Payne M, Osgood R, Laliberte T. Parasites Detected in a Cambridge, MA Community GI Practice American Journal of Gastroenterology. 107: S113. DOI: 10.14309/00000434-201210001-00263  0.01
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  1
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  1
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  1
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  1
2011 Kibalchenko M, Payne MC, Yates JR. Magnetic response of single-walled carbon nanotubes induced by an external magnetic field. Acs Nano. 5: 537-45. PMID 21171576 DOI: 10.1021/Nn102590B  1
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  1
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  1
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  1
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  1
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  1
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  1
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  1
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  1
2010 Zou WQ, Langeveld J, Xiao X, Chen S, McGeer PL, Yuan J, Payne MC, Kang HE, McGeehan J, Sy MS, Greenspan NS, Kaplan D, Wang GX, Parchi P, Hoover E, et al. PrP conformational transitions alter species preference of a PrP-specific antibody. The Journal of Biological Chemistry. 285: 13874-84. PMID 20194495 DOI: 10.1074/Jbc.M109.088831  1
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  1
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  1
2010 Zou WQ, Langeveld J, Xiao X, Chen S, McGeer PL, Yuan J, Payne MC, Kang HE, McGeehan J, Sy MS, Greenspan NS, Kaplan D, Wang GX, Parchi P, Hoover E, et al. Reply to Kascsak: Definition of the PrP 3F4 epitope revisited Journal of Biological Chemistry. 285: le6. DOI: 10.1074/Jbc.N109.088831  1
2010 Kibalchenko M, Lee D, Shao L, Payne MC, Titman JJ, Yates JR. Distinguishing hydrogen bonding networks in α-d-galactose using NMR experiments and first principles calculations Chemical Physics Letters. 498: 270-276. DOI: 10.1016/J.Cplett.2010.08.077  1
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  0.01
2010 Moras G, Choudhury R, Kermode JR, CsÁnyi G, Payne MC, Vita AD. Hybrid Quantum/Classical Modeling of Material Systems: The “Learn on the Fly” Molecular Dynamics Scheme Springer Us. 1-23. DOI: 10.1007/978-1-4020-9785-0_1  1
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  1
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  1
2009 Russell B, Payne M, Ciacchi LC. Density functional theory study of Fe(II) adsorption and oxidation on goethite surfaces Physical Review B. 79: 165101. DOI: 10.1103/Physrevb.79.165101  1
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  1
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  1
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  1
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  1
2008 Buis N, Skylaris CK, Grant GH, Rajendra E, Payne MC, Venkitaraman AR. Classical molecular dynamics simulations of the complex between the RAD51 protein and the BRC hairpin loops of the BRCA2 protein Molecular Simulation. 34: 749-759. DOI: 10.1080/08927020802213281  1
2008 Kermode JR, Albaret T, Sherman D, Bernstein N, Gumbsch P, Payne MC, Csányi G, De Vita A. Low-speed fracture instabilities in a brittle crystal Nature. 455: 1224-1227. DOI: 10.1038/Nature07297  1
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  1
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  1
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  1
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  1
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  1
2007 Nolin AW, Payne MC. Classification of glacier zones in western Greenland using albedo and surface roughness from the Multi-angle Imaging SpectroRadiometer (MISR) Remote Sensing of Environment. 107: 264-275. DOI: 10.1016/j.rse.2006.11.004  1
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+  1
2006 Payne MC, Zhang HY, Prosdocimo T, Joyce KM, Koga Y, Ikebe M, Fisher SA. Myosin phosphatase isoform switching in vascular smooth muscle development Journal of Molecular and Cellular Cardiology. 40: 274-282. PMID 16356512 DOI: 10.1016/J.Yjmcc.2005.07.009  1
2006 Ahnert SE, Payne MC. All possible bipartite positive-operator-value measurements of two-photon polarization states Physical Review a - Atomic, Molecular, and Optical Physics. 73. DOI: 10.1103/PhysRevA.73.022333  1
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  1
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  1
2006 Csányi G, Moras G, Kermode JR, Payne MC, Mainwood A, De Vita A. Multiscale modeling of defects in semiconductors: A novel molecular-dynamics scheme Topics in Applied Physics. 104: 193-212. DOI: 10.1007/11690320_9  1
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  1
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  1
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  1
2005 Ciacchi LC, Payne MC. First-principles molecular-dynamics study of native oxide growth on Si(001). Physical Review Letters. 95: 196101. PMID 16383998 DOI: 10.1103/Physrevlett.95.196101  1
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  1
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  1
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  1
2005 Crumpler LS, Squyres SW, Arvidson RE, Bell IF, Blaney D, Cabrol NA, Christensen PR, DesMarais DJ, Farmer JD, Fergason R, Golombek MP, Grant FD, Grant JA, Greeley R, Hahn B, ... ... Payne MC, et al. Mars exploration rover geologic traverse by the spirit rover in the plains of Gusev crater, Mars Geology. 33: 809-812. DOI: 10.1130/G21673.1  1
2005 Hofmann S, Csányi G, Ferrari AC, Payne MC, Robertson J. Surface diffusion: The low activation energy path for nanotube growth Physical Review Letters. 95. DOI: 10.1103/Physrevlett.95.036101  1
2005 Lundeen JS, Resch KJ, Steinberg AM, Ahnert SE, Payne MC. Comment on "linear optics implementation of weak values in Hardy's paradox" Physical Review a - Atomic, Molecular, and Optical Physics. 72. DOI: 10.1103/PhysRevA.72.016101  1
2005 Ahnert SE, Payne MC. General implementation of all possible positive-operator-value measurements of single-photon polarization states Physical Review a - Atomic, Molecular, and Optical Physics. 71. DOI: 10.1103/PhysRevA.71.012330  1
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  1
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  1
2004 Ciacchi LC, Payne MC. "Hot-atom" O2 dissociation and oxide nucleation on Al(111). Physical Review Letters. 92: 176104. PMID 15169173 DOI: 10.1103/Physrevlett.92.176104  1
2004 Payne MC, Zhang HY, Shirasawa Y, Koga Y, Ikebe M, Benoit JN, Fisher SA. Dynamic changes in expression of myosin phosphatase in a model of portal hypertension. American Journal of Physiology. Heart and Circulatory Physiology. 286: H1801-10. PMID 14704233 DOI: 10.1152/Ajpheart.00696.2003  1
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  1
2004 Ahnert SE, Payne MC. Linear optics implementation of weak values in Hardy's paradox Physical Review a - Atomic, Molecular, and Optical Physics. 70. DOI: 10.1103/PhysRevA.70.042102  1
2004 Ahnert SE, Payne MC. Weak measurement of the arrival times of single photons and pairs of entangled photons Physical Review a - Atomic, Molecular, and Optical Physics. 69: 042103-1. DOI: 10.1103/PhysRevA.69.042103  1
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+  1
2004 Ciacchi LC, Payne MC. The entry pathway of O2 into human ferritin Chemical Physics Letters. 390: 491-495. DOI: 10.1016/J.Cplett.2004.04.069  1
2004 Ahnert SE, Payne MC. Nonorthogonal projective positive-operator-value measurement of photon polarization states with unit probability of success Physical Review a - Atomic, Molecular, and Optical Physics. 69: 123121-123125.  1
2003 Marion GM, Fritsen CH, Eicken H, Payne MC. The search for life on Europa: limiting environmental factors, potential habitats, and Earth analogues. Astrobiology. 3: 785-811. PMID 14987483 DOI: 10.1089/153110703322736105  1
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  1
2003 Zheng J, Payne MC, Feng YP, Lim AT. Stability and electronic properties of carbon phosphide compounds with 1 : 1 stoichiometry Physical Review B. 67: 153105. DOI: 10.1103/Physrevb.67.153105  1
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  1
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  1
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  1
2003 Zheng JC, Payne MC, Feng YP, Lim ATL. Stability and electronic properties of carbon phosphide compounds with 1:1 stoichiometry Physical Review B - Condensed Matter and Materials Physics. 67: 1531051-1531054.  1
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  1
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  0.01
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  1
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  1
2002 Skylaris CK, Mostofi AA, Haynes PD, Diéguez O, Payne MC. Nonorthogonal generalized Wannier function pseudopotential plane-wave method Physical Review B - Condensed Matter and Materials Physics. 66: 351191-3511912.  1
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  1
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  1
2001 Jarvis MR, Pérez R, Payne MC. Can atomic force microscopy achieve atomic resolution in contact mode? Physical Review Letters. 86: 1287-1290. DOI: 10.1103/Physrevlett.86.1287  1
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  1
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  1
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  1
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  1
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  1
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  1
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  1
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  1
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  1
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  1
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.  1
2000 Haynes PD, Payne MC. An ab initio linear-scaling scheme Molecular Simulation. 25: 257-264.  1
1999 Segall MD, Payne MC, Ellis SW, Tucker GT, Eddershaw PJ. First principles investigation of singly reduced cytochrome P450 Xenobiotica. 29: 561-571. PMID 10426555 DOI: 10.1080/004982599238380  1
1999 Abarenkov I, Tupitsyn I, Kuznetsov V, Payne M. THE ELECTRONIC STRUCTURE OF CRYSTALLINE PHOSPHORUS PENTOXIDE AND THE EFFECT OF Ag IMPURITY Phosphorus Research Bulletin. 10: 123-128. DOI: 10.3363/Prb1992.10.0_123  1
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  1
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  1
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  1
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  1
1999 Štich I, Gale JD, Terakura K, Payne MC. Role of the zeolitic environment in catalytic activation of methanol Journal of the American Chemical Society. 121: 3292-3302. DOI: 10.1021/Ja983470Q  1
1999 Gale JD, Shah R, Payne MC, Stich I, Terakura K. Methanol in microporous materials from first principles Catalysis Today. 50: 525-532. DOI: 10.1016/S0920-5861(98)00487-8  1
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  1
1999 Sandré E, Payne MC, Stich I, Gale JD. Determination of transition state structures using large scale Ab-initio techniques Acs Symposium Series. 721: 346-357.  1
1998 Segall MD, Payne MC, Ellis W, Tucker GT, Boyes N. Evidence for stabilization of the low-spin state of cytochrome P450 due to shortening of the proximal heme bond Chemical Research in Toxicology. 11: 962-966. PMID 9705759 DOI: 10.1021/Tx980017J  1
1998 Segall MD, Payne MC, Ellis SW, Tucker GT, Boyes RN. An ab initio approach to the understanding of cytochrome P450-ligand interactions Xenobiotica. 28: 15-20. PMID 9493315 DOI: 10.1080/004982598239713  1
1998 Jarvis MR, Pérez R, Van Bouwelen FM, Payne MC. Microscopic mechanism for mechanical polishing of diamond (110) surfaces Physical Review Letters. 80: 3428-3431. DOI: 10.1103/Physrevlett.80.3428  1
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  1
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  1
1998 Buttars SM, St Clair LL, Johansen JR, Sray JC, Payne MC, Webb BL, Terry RE, Pendleton BK, Warren SD. Pelletized cyanobacterial soil amendments: Laboratory testing for survival, escapability, and nitrogen fixation Arid Soil Research and Rehabilitation. 12: 165-178. DOI: 10.1080/15324989809381506  1
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  1
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  1
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  1
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  1
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  1
1998 Stich I, Gale JD, Terakura K, Payne MC. Dynamical observation of the catalytic activation of methanol in zeolites Chemical Physics Letters. 283: 402-408. DOI: 10.1016/S0009-2614(97)01398-5  1
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  1
1998 Ruiz E, Payne MC. One-dimensional intercalation compound 2HgS · 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  1
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  1
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  1
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  1
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  1
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  1
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  1
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  1
1997 Shah R, Gale JD, Payne MC. The active sites of microporous solid acid catalysts Phase Transitions. 61: 67-81. DOI: 10.1080/01411599708223730  1
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  1
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  0.01
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  1
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  1
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  1
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  0.01
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  1
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  1
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  1
1997 Hu P, King DA, Crampin S, Lee MH, Payne MC. Ab initio diffusional potential energy surface for CO chemisorption on Pd{110} at high coverage: Coupled translation and rotation Journal of Chemical Physics. 107: 8103-8109.  1
1996 Molteni C, Francis GP, Payne MC, Heine V. First principles simulation of grain boundary sliding. Physical Review Letters. 76: 1284-1287. PMID 10061682 DOI: 10.1103/Physrevlett.76.1284  1
1996 Shah R, De Vita A, Heine V, Payne MC. Mechanism of tritium diffusion in lithium oxide. Physical Review. B, Condensed Matter. 53: 8257-8261. PMID 9982322 DOI: 10.1103/Physrevb.53.8257  1
1996 Malin DH, Lake JR, Payne MC, Short PE, Carter VA, Cunningham JS, Wilson OB. Nicotine alleviation of nicotine abstinence syndrome is naloxone-reversible. Pharmacology, Biochemistry, and Behavior. 53: 81-5. PMID 8848464 DOI: 10.1016/0091-3057(95)00202-2  1
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  1
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  1
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  1
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  1
1996 Shah R, Payne MC, Lee MH, Gale JD. Understanding the catalytic behavior of zeolites: A first-principles study of the adsorption of methanol Science. 271: 1395-1397. DOI: 10.1126/Science.271.5254.1395  1
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  1
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  1
1996 Payne MC, Robertson IJ, Thomson D, Heine V. Ab initio databases for fitting and testing interatomic potentials Philosophical Magazine B: Physics of Condensed Matter; Statistical Mechanics, Electronic, Optical and Magnetic Properties. 73: 191-199. DOI: 10.1080/13642819608239124  1
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  1
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  1
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  1
1996 Shah R, Gale aJD, Payne MC. Methanol Adsorption in ZeolitesA First-Principles Study The Journal of Physical Chemistry. 100: 11688-11697. DOI: 10.1021/Jp960365Z  1
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  1
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  1
1996 Segall MD, Shah R, Pickard CJ, Payne MC. Population analysis of plane-wave electronic structure calculations of bulk materials Physical Review B - Condensed Matter and Materials Physics. 54: 16317-16320.  1
1996 White JA, Bird DM, Payne MC. Dissociation of H2 on W(100) Physical Review B - Condensed Matter and Materials Physics. 53: 1667-1674.  1
1996 Wang J, Horsfield AP, Pettifor DG, Payne MC. Puckering models for the Si(113) surface reconstruction Physical Review B - Condensed Matter and Materials Physics. 54: 13744-13747.  1
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.  1
1996 Shah R, Gale JD, Payne MC. Methanol adsorption in zeolites - A first-principles study Journal of Physical Chemistry. 100: 11688-11697.  1
1996 Kruse C, Finnis MW, Lin JS, Payne MC, Milman VY, De Vita A, Gillan MJ. First-principles study of the atomistic and electronic structure of the niobium-α-alumina (0001) interface Philosophical Magazine Letters. 73: 377-383.  1
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  1
1995 Crain J, Piltz RO, Ackland GJ, Clark SJ, Payne MC, Milman V, Lin JS, Hatton PD, Nam YH. Erratum: Tetrahedral structures and phase transitions in III-V semiconductors Physical Review. B, Condensed Matter. 52: 16936. PMID 9981104 DOI: 10.1103/Physrevb.52.16936  1
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  1
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  1
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  1
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  1
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  1
1995 Lawunmi D, Payne MC. Defect-induced anomalies in STM images of semiconductors Journal of Physics: Condensed Matter. 7: 5155-5162. DOI: 10.1088/0953-8984/7/27/004  1
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  1
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  0.01
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  1
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  1
1994 Robertson IJ, Heine V, Payne MC. Robertson, Heine, and Payne reply. Physical Review Letters. 72: 2303. PMID 10055841 DOI: 10.1103/Physrevlett.72.2303  1
1994 Stich I, De Vita A, Payne MC, Gillan MJ, Clarke LJ. Surface dissociation from first principles: Dynamics and chemistry. Physical Review. B, Condensed Matter. 49: 8076-8085. PMID 10009572 DOI: 10.1103/Physrevb.49.8076  1
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  1
1994 Crain J, Piltz RO, Ackland GJ, Clark SJ, Payne MC, Milman V, Lin JS, Hatton PD, Nam YH. Tetrahedral structures and phase transitions in III-V semiconductors. Physical Review. B, Condensed Matter. 50: 8389-8401. PMID 9974857 DOI: 10.1103/Physrevb.50.8389  1
1994 Hamilton D, Miola UJ, Payne MC. The renal transplant perfusion index: reduction in the error and variability. European Journal of Nuclear Medicine. 21: 232-8. PMID 8200392 DOI: 10.1007/BF00188672  0.01
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  1
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  1
1994 Clark SJ, Ackland GJ, Crain J, Payne MC. Very low energy surface of silicon Physical Review B. 50: 5728-5731. DOI: 10.1103/Physrevb.50.5728  1
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  1
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  0.01
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  1
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  1
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  1
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  1
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  1
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  1
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  1
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  1
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  1
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  1
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  1
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  1
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  1
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  1
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  1
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  1
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  1
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  1
1992 Johnson NF, Payne MC. Many-body effects in resonant tunneling through quantum dots. Physical Review B. 45: 3819-3821. PMID 10001972 DOI: 10.1103/Physrevb.45.3819  1
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  1
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  1
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  1
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  1
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  1
1992 Johnson NF, Payne MC. Exactly solvable model of interacting particles in a quantum dot Superlattices and Microstructures. 11: 309-311. DOI: 10.1016/0749-6036(92)90387-K  1
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  1
1991 Johnson NF, Payne MC. Exactly solvable model of interacting particles in a quantum dot. Physical Review Letters. 67: 1157-1160. PMID 10045090 DOI: 10.1103/Physrevlett.67.1157  1
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  1
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  1
1991 Robertson IJ, Payne MC. The k.p method in pseudopotential total energy calculations: error reduction and absolute energies Journal of Physics: Condensed Matter. 3: 8841-8853. DOI: 10.1088/0953-8984/3/45/007  1
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  1
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  1
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  1
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  1
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  1
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  1
1990 Lawunmi D, Payne MC. Theoretical investigation of the scanning tunnelling microscope image of graphite Journal of Physics: Condensed Matter. 2: 3811-3821. DOI: 10.1088/0953-8984/2/16/011  1
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  0.01
1990 Payne MC, Teter MP, Allan DC. Car–Parrinello methods Journal of the Chemical Society, Faraday Transactions. 86: 1221-1226. DOI: 10.1039/Ft9908601221  1
1989 Teter MP, Payne MC, Allan DC. Solution of Schrödinger's equation for large systems. Physical Review B. 40: 12255-12263. PMID 9991856 DOI: 10.1103/Physrevb.40.12255  1
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  1
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  1
1989 Payne MC. Adiabaticity in quantum transport Journal of Physics: Condensed Matter. 1: 4939-4946. DOI: 10.1088/0953-8984/1/30/007  0.01
1989 Payne MC. Electrostatic and electrochemical potentials in quantum transport Journal of Physics: Condensed Matter. 1: 4931-4938. DOI: 10.1088/0953-8984/1/30/006  0.01
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  1
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  0.01
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  1
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  1
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  1
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  1
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  1
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  1
1988 Payne MC. Time-dependent resonant tunnelling Journal of Physics C: Solid State Physics. 21: 3767-3776. DOI: 10.1088/0022-3719/21/20/011  0.01
1988 Payne MC. Band-tail states in lattices of polar oscillators: the effect of charge fluctuations Journal of Physics C: Solid State Physics. 21: 2325-2334. DOI: 10.1088/0022-3719/21/12/015  0.01
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  1
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  1
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  1
1987 Payne MC. Space charge effects in resonant tunnelling Semiconductor Science and Technology. 2: 797-801. DOI: 10.1088/0268-1242/2/12/008  0.01
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  0.01
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  1
1986 Holzman TG, Payne MC. Duration-syntax association in normal and poor readers. Journal of Learning Disabilities. 18: 585-7. PMID 4086935 DOI: 10.1177/002221948501801004  0.01
1986 Payne MC, Bristowe PD, Joannopoulos JD. Theoretical Investigation of Twist Boundaries in Germanium Mrs Proceedings. 77. DOI: 10.1557/Proc-77-205  1
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  0.01
1986 Payne MC. Image potential correction to the transfer Hamiltonian matrix element Journal of Physics C: Solid State Physics. 19: 781-788. DOI: 10.1088/0022-3719/19/5/016  0.01
1986 Payne MC. Band tails in lattices of polar oscillators with short-range force constant disorder Journal of Physics C: Solid State Physics. 19: 1679-1687. DOI: 10.1088/0022-3719/19/11/008  0.01
1985 Payne MC, Corso GM. Effects of range on category scaling of loudness judgments. Perceptual and Motor Skills. 60: 619-24. PMID 4000884 DOI: 10.2466/Pms.1985.60.2.619  0.01
1985 Payne MC. Resonant tunnelling through a symmetric double well Journal of Physics C: Solid State Physics. 18. DOI: 10.1088/0022-3719/18/27/007  0.01
1985 Schlech WF. Legionnaires' Disease in the Caribbean Archives of Internal Medicine. 145: 2076. DOI: 10.1001/archinte.1985.00360110152030  0.01
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  1
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  1
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  1
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  1
1981 Key KF, Payne MC. Effects of noise frequency on performance and annoyance for women and men. Perceptual and Motor Skills. 52: 435-41. PMID 7255055 DOI: 10.2466/pms.1981.52.2.435  0.01
1972 Elliott M, Janes NF, Payne MC. The pyrethrins and related compounds. XI. Synthesis of insecticidal esters of 4-hydroxycyclopent-2-enones (nor-rethrins). Journal of the Chemical Society. Perkin Transactions 1. 14: 2548-51. PMID 5167253 DOI: 10.1039/J39710002548  0.01
1970 Baker EJ, Payne MC. Pattern recognition by audition and vision. Perceptual and Motor Skills. 29: 129-30. PMID 5355024 DOI: 10.2466/pms.1969.29.1.129  0.01
1966 Payne MC, Wood HF, Karakawa W, Gluck L. A prospective study of staphylococcal colonization and infections in newborns and their families. American Journal of Epidemiology. 82: 305-16. PMID 5854690 DOI: 10.1093/oxfordjournals.aje.a120551  0.01
1965 Horstmann DM, Banatvala JE, Riordan JT, Payne MC, Whittemore R, Opton EM. Maternal rubella and the rubella syndrome in infants. Epidemiologic, clinical, and virologic observations. American Journal of Diseases of Children (1960). 110: 408-15. PMID 5890931 DOI: 10.1001/archpedi.1965.02090030428010  0.01
1965 Banatvala JE, Horstmann DM, Payne MC, Gluck L. Rubella syndrome and thrombocytopenic purpura in newborn infants. Clinical and virologic observations. The New England Journal of Medicine. 273: 474-8. PMID 5889884 DOI: 10.1056/NEJM196508262730904  0.01
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