Publications (1981-2003)
Mike Payne

• Mostofi AA, Haynes PD, Skylaris CK and Payne MC,
  Preconditioned iterative minimisation for linear-scaling electronic structure calculations
  J CHEM PHYS 119 (17), 8842, 2003
  [PDF]
• Nevidomskyy AH, Csanyi G, Payne MC
  Chemically active substitutional nitrogen impurity in carbon nanotubes
  PHYS REV LETT 91 (10): art. no. 105502, 2003
  [PDF]
• Payne MC, Zhang HY, Shirasawa Y, Benoit JN, Fisher SA
  Switching of vascular smooth muscle myosin phosphatase isoforms in a model of portal hypertension
  FASEB J 17 (4): A71-A71 Part 1 Suppl. S, 2003
• Zheng JC, Payne MC, Feng YP, Lim ATL
  Stability and electronic properties of carbon phosphide compounds with 1 : 1 stoichiometry
  PHYS REV B 67 (15): art. no. 153105, 2003
  [PDF]
• 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
  J CHEM PHYS 118 (13): 5746-5753, 2003
  [PDF]
• Probert MIJ, Payne MC
  Improving the convergence of defect calculations in supercells: An ab initio study of the neutral silicon vacancy
  PHYS REV B 67 (7): art. no. 075204, 2003
  [PDF]
• Skylaris CK, Dieguez O, Haynes PD, Payne MC
  Comparison of variational real-space representations of the kinetic energy operator
  PHYS REV B 66 (7): art. no. 073103, 2002
  [PDF]
• Mostofi AA, Skylaris CK, Haynes PD, Payne MC
  Total-energy calculations on a real space grid with localized functions and a plane-wave basis
  COMPUT PHYS COMMUN 147 (3): 788-802, 2002
  [PDF]
• Skylaris CK, Mostofi AA, Haynes PD, Dieguez O, Payne MC
  Nonorthogonal generalized Wannier function pseudopotential plane-wave method
  PHYS REV B 66 (3): art. no. 035119, 2002
  [PDF]
• Segall MD, Lindan PJD, Probert MJ, Pickard CJ, Hasnip PJ, Clark SJ, Payne MC
  First-principles simulation: ideas, illustrations and the CASTEP code
  J PHYS-CONDENS MAT 14 (11): 2717-2744, 2002
  [PDF]
• 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
  COMPUT PHYS COMMUN 140 (3): 315-322, 2001
  [PDF]
• Payne MC, Hytha M, Stich I, Gale JD, Terakura K
  First principles calculation of the free energy barrier for the reaction of methanol in a zeolite catalyst
  MICROPOR MESOPOR MAT 48 (1-3): 375-381 Sp. Iss. SI NOV 1 2001
  [PDF]
• Jayawardane DN; Pickard CJ; Brown LM; Payne MC
  Cubic boron nitride: Experimental and theoretical energy-loss near-edge structure
  PHYSICAL REVIEW B 2001, Vol 6411, Iss 11, pp 5107
  [PDF]
• Hytha M, Stich I, Gale JD, Terakura K, Payne MC
  Thermodynamics of catalytic formation of dimethyl ether from methanol in acidic zeolites
  CHEMISTRY-A EUROPEAN JOURNAL 2001, Vol 7 (12): 2521-2527
• Haynes PD, Gan CK, Payne MC
  Density-matrix minimization techniques for linear-scaling DFT calculations using non-orthogonal localized basis sets
  ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY 2001, Vol 221, pp 108
• Gan CK, Haynes PD, Payne MC
  First-principles density-functional calculations using localized spherical-wave basis sets
  PHYSICAL REVIEW B-CONDENSED MATTER 2001, Vol 63, p. 205109
  [PDF]
• Jarvis MR; Perez R; Payne MC
  Can atomic force microscopy achieve atomic resolution in contact mode?
  PHYSICAL REVIEW LETTERS 2001, Vol 86, Iss 7, pp 1287-1290
  [PDF]
• Gan CK; Haynes PD; Payne MC
  Preconditioned conjugate gradient method for the sparse generalized eigenvalue problem in electronic structure calculations
  COMPUTER PHYSICS COMMUNICATIONS 2001, Vol 134, Iss 1, pp 33-40
  [PDF]
• 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 2000, Vol 85, Iss 24, pp 5122-5125
  [PDF]
• Thomson DI; Heine V; Payne MC; Marzari N; Finnis MW
  Insight into gallium behavior in aluminum grain boundaries from calculation on Sigma=11 (113) boundary
  ACTA MATERIALIA 2000, Vol 48, Iss 14, pp 3623-3632
• Haynes PD; Payne MC
  An ab initio linear-scaling scheme
  MOLECULAR SIMULATION 2000, Vol 25, Iss 3-4, pp 257-264
  [PDF] (Chemweb subscription required)
• Pickard CJ; Payne MC
  Second-order k.p perturbation theory with Vanderbilt pseudopotentials and plane waves
  PHYSICAL REVIEW B 2000, Vol 62, Iss 7, pp 4383-4388
  [PDF]
• Telling RH; Pickard CJ; Payne MC; Field JE
  Theoretical strength and cleavage of diamond
  PHYSICAL REVIEW LETTERS 2000, Vol 84, Iss 22, pp 5160-5163
  [PDF]
• 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 2000, Vol 77, Iss 5, pp 895-910
  [PDF]
• 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 1999, Vol 60, Iss 11, pp 7881-7885
  [PDF]
• Segall MD; Payne MC; Ellis SW; Tucker GT; Eddershaw PJ
  First principles investigation of singly reduced cytochrome P450
  XENOBIOTICA 1999, Vol 29, Iss 6, pp 561-571
  [gzipped postscript]
• Haynes PD; Payne MC
  Corrected penalty-functional method for linear-scaling calculations within density-functional theory
  PHYSICAL REVIEW B-CONDENSED MATTER 1999, Vol 59, Iss 19, pp 12173-12176
  [PDF]
• Gale JD; Shah R; Payne MC; Stich I; Terakura K
  Methanol in microporous materials from first principles
  CATALYSIS TODAY 1999, Vol 50, Iss 3-4, pp 525-532
• Marzari N; Vanderbilt D; De Vita A; Payne MC
  Thermal contraction and disordering of the Al(110) surface
  PHYSICAL REVIEW LETTERS 1999, Vol 82, Iss 16, pp 3296-3299
  [PDF]
• Stich I; Gale JD; Terakura K; Payne MC
  Role of the zeolitic environment in catalytic activation of methanol
  JOURNAL OF THE AMERICAN CHEMICAL SOCIETY 1999, Vol 121, Iss 14, pp 3292-3302
  [PDF]
• Pickard CJ; Payne MC
  Extrapolative approaches to Brillouin-zone integration
  PHYSICAL REVIEW B-CONDENSED MATTER 1999, Vol 59, Iss 7, pp 4685-4693
  [PDF]
• Perez R; Stich I; Payne MC; Terakura K
  Chemical interactions in noncontact AFM on semiconductor surfaces: Si(111), Si(100) and GaAs(110)
  APPLIED SURFACE SCIENCE 1999, Vol 140, Iss 3-4, pp 320-326
  [PDF]
• Payne MC
  Structure and dynamics from first principles
  NEUTRONS AND NUMERICAL METHODS, 3-8, 1999
• 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 1998, Vol 418, Iss 3, pp 529-535
  [PDF]
• Haynes PD; Payne MC
  Failure of density-matrix minimization methods for linear-scaling density-functional theory using the Kohn penalty-functional
  SOLID STATE COMMUNICATIONS 1998, Vol 108, Iss 10, pp 737-741
  [PDF]
• Ruiz E; Payne MC
  One-dimensional intercalation compound 2HgS.SnBr2: Ab initio electronic structure calculations and molecular dynamics simulations
  CHEMISTRY-A EUROPEAN JOURNAL 1998, Vol 4, Iss 12, pp 2485-2492
• Perez R; Stich I; Payne MC; Terakura K
  Surface-tip interactions in noncontact atomic-force microscopy on reactive surfaces: Si(111)
  PHYSICAL REVIEW B-CONDENSED MATTER 1998, Vol 58, Iss 16, pp 10835-10849
  [PDF]
• Sandre E; Payne MC; Gale JD
  First principles location of the transition state for formation of dimethyl ether in a zeolite
  CHEMICAL COMMUNICATIONS 1998, Vol , Iss 22, pp 2445-2446
  [PDF]
• 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 1998, Vol 11, Iss 8, pp 962-966
  [gzipped postscript]
• Segall MD; Payne MC; Ellis SW; Tucker GT; Boyes RN
  First principles calculation of the activity of cytochrome P450
  PHYSICAL REVIEW E 1998, Vol 57, Iss 4, pp 4618-4621
  [PDF]
• Jarvis MR; Perez R; van Bouwelen FM; Payne MC
  Microscopic mechanism for mechanical polishing of diamond (110) surfaces
  PHYSICAL REVIEW LETTERS 1998, Vol 80, Iss 16, pp 3428-3431
  [PDF]
• Stich I; Gale JD; Terakura K; Payne MC
  Dynamical observation of the catalytic activation of methanol in zeolites
  CHEMICAL PHYSICS LETTERS 1998, Vol 283, Iss 5-6, pp 402-408
  [PDF]
• Perez R; Payne MC; Stich I; Terakura K
  Contrast mechanism in non-contact AFM on reactive surfaces
  APPLIED SURFACE SCIENCE 1998, Vol 123, pp 249-254
  [PDF]
• 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 1997, Vol 22, Iss 4, pp 283-289
  [gzipped postscript]
• Segall MD; Payne MC; Ellis SW; Tucker GT; Boyes RN
  An ab initio approach to the understanding of cytochrome P450 ligand interactions
  XENOBIOTICA 1998, Vol 28, Iss 1, pp 15-20
  [gzipped postscript]
• Pickard CJ; Payne MC
  Ab initio EELS: beyond the fingerprint
  ELECTRON MICROSCOPY AND ANALYSIS 1997, Vol , Iss 153, pp 179-182 INSTITUTE OF PHYSICS CONFERENCE SERIES
  [gzipped postscript]
• Segall MD; Payne MC; Boyes RN
  An ab initio study of the conformational energy map of acetylcholine
  MOLECULAR PHYSICS 1998, Vol 93, Iss 3, pp 365-370
  [gzipped postscript]
• 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 1997, Vol 56, Iss 23, pp 14972-14978
  [PDF]
• 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 1997, Vol 107, Iss 19, pp 8103-8109
  [PDF]
• 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 1997, Vol 56, Iss 4, pp 1743-1750
  [PDF]
• Marzari N; Vanderbilt D; Payne MC
  Ensemble density-functional theory for ab initio molecular dynamics of metals and finite-temperature insulators
  PHYSICAL REVIEW LETTERS 1997, Vol 79, Iss 7, pp 1337-1340
  [PDF]
• Payne MC
  The future of the total energy pseudopotential technique and its application to minerals
  PHASE TRANSITIONS 1997, Vol 61, Iss 1-4, pp 41-49
• Shah R; Gale JD; Payne MC
  The active sites of microporous solid acid catalysts
  PHASE TRANSITIONS 1997, Vol 61, Iss 1-4, p.67
• Molteni C; Marzari N; Payne MC; Heine V
  Sliding mechanisms in aluminum grain boundaries
  PHYSICAL REVIEW LETTERS 1997, Vol 79, Iss 5, pp 869-872
  [PDF]
• Morrison I; Li JC; 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 1997, Vol 101, Iss 32, pp 6146-6150
  [PDF]
• 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 1997, Vol 101, Iss 24, pp 4787-4797
  [PDF]
• Haynes PD; Payne MC
  Localised spherical-wave basis set for O(N) total-energy pseudopotential calculations
  COMPUTER PHYSICS COMMUNICATIONS 1997, Vol 102, Iss 1-3, pp 17-27
  [gzipped postscript]
• Perez R; Payne MC; Stich I; Terakura K
  Role of covalent tip-surface interactions in noncontact atomic force microscopy on reactive surfaces
  PHYSICAL REVIEW LETTERS 1997, Vol 78, Iss 4, pp 678-681
  [PDF]
• Goringe CM; Clark LJ; Lee MH; Payne MC; Stich I; White JA; Gillan MJ; Sutton AP
  The GaAs(001)-(2x4) surface: Structure, chemistry, and adsorbates
  JOURNAL OF PHYSICAL CHEMISTRY B 1997, Vol 101, Iss 9, pp 1498-1509
  [PDF]
• 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}-(1x1)
  JOURNAL OF CHEMICAL PHYSICS 1997, Vol 106, Iss 3, pp 1210-1215
  [PDF]
• Shah R; Payne MC; Gale JD
  Acid-base catalysis in zeolites from first principles
  INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY 1997, Vol 61, Iss 3, pp 393-398
  [PDF]
• Shah R; Gale JD; Payne MC
  Comparing the acidities of zeolites and SAPOs from first principles
  CHEMICAL COMMUNICATIONS 1997, Vol , Iss 1, pp 131-132
  [PDF]
• Dawson I, Bristowe PD, White JA, Payne MC
  First principles computer simulation of the defect chemistry of rutile TiO2
  SOLID-STATE CHEMISTRY OF INORGANIC MATERIALS, 203-208, 1997
• Segall MD; Shah R; Pickard CJ; Payne MC
  Population analysis of plane-wave electronic structure calculations of bulk materials
  PHYSICAL REVIEW B-CONDENSED MATTER 1996, Vol 54, Iss 23, pp 16317-16320
  [PDF]
• 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 1996, Vol 54, Iss 19, pp 13727-13733
  [PDF]
• Wang J; Horsfield AP; Pettifor DG; Payne MC
  Puckering models for the Si(113) surface reconstruction
  PHYSICAL REVIEW B-CONDENSED MATTER 1996, Vol 54, Iss 19, pp 13744-13747
  [PDF]
• Segall MD; Pickard CJ; Shah R; Payne MC
  Population analysis in plane wave electronic structure calculations
  MOLECULAR PHYSICS 1996, Vol 89, Iss 2, pp 571-577
  [HTML]
• 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 1996, Vol 89, Iss 3, pp 879-888
  [PDF] (password required)
• Lindan PJD; Harrison NM; Holender JM; Gillan MJ; Payne MC
  The Ti0(2)(100)(1x3) reconstruction: Insights from ab initio calculations
  SURFACE SCIENCE 1996, Vol 364, Iss 3, pp 431-438
  [PDF]
• Shah R; Gale JD; Payne MC
  Methanol adsorption in zeolites - A first-principles study
  JOURNAL OF PHYSICAL CHEMISTRY 1996, Vol 100, Iss 28, pp 11688-11697
  [PDF]
• Makov G; Shah R; Payne MC
  Periodic boundary conditions in ab initio calculations .2. Brillouin-zone sampling for aperiodic systems
  PHYSICAL REVIEW B-CONDENSED MATTER 1996, Vol 53, Iss 23, pp 15513-15517
  [PDF]
• Molteni C; Francis GP; Payne MC; Heine V
  Grain boundary sliding: An ab initio simulation
  MATERIALS SCIENCE AND ENGINEERING B-SOLID STATE MATERIALS FOR ADVANCED TECHNOLOGY 1996, Vol 37, Iss 1-3, pp 121-126
• Kruse C; Finnis MW; Lin JS; Payne MC; Milman VY; DeVita A; Gillan MJ
  First-principles study of the atomistic and electronic structure of the niobium-alpha-alumina(0001) interface
  PHILOSOPHICAL MAGAZINE LETTERS 1996, Vol 73, Iss 6, pp 377-383
• Fu RL; Lee MH; Payne MC
  An ab initio approach to determining the parameters of the model Hamiltonian H
  JOURNAL OF PHYSICS-CONDENSED MATTER 1996, Vol 8, Iss 15, pp 2539-2548
  [PDF]
• Deyirmenjian VB; Heine V; Payne MC; Milman V; Finnis MW
  Improved representation of metallic bonding in atomistic simulations
  PHILOSOPHICAL MAGAZINE LETTERS 1996, Vol 73, Iss 2, pp 39-44
• Shah R; DeVita A; Heine V; Payne MC
  Mechanism of tritium diffusion in lithium oxide
  PHYSICAL REVIEW B-CONDENSED MATTER 1996, Vol 53, Iss 13, pp 8257-8261
  [PDF]
• Shah R; Payne MC; Lee MH; Gale JD
  Understanding the catalytic behavior of zeolites: A first-principles study of the adsorption of methanol
  SCIENCE 1996, Vol 271, Iss 5254, pp 1395-1397
• Payne MC; Robertson IJ; Thomson D; Heine V
  Ab initio databases for fitting and testing interatomic potentials
  PHILOSOPHICAL MAGAZINE B 1996, Vol 73, Iss 1, pp 191-199
• White JA; Bird DM; Payne MC
  Dissociation of H-2 on W(100)
  PHYSICAL REVIEW B-CONDENSED MATTER 1996, Vol 53, Iss 3, pp 1667-1674
  [PDF]
• Molteni C; Francis GP; Payne MC; Heine V
  First principles simulation of grain boundary sliding
  PHYSICAL REVIEW LETTERS 1996, Vol 76, Iss 8, pp 1284-1287
  [PDF]
• Perez R, Payne MC, Stich I, Terakura K
  First principles simulations of nanoindentation and atomic force microscopy on silicon surfaces
  MATERIALS THEORY, SIMULATIONS, AND PARALLEL ALGORITHMS, 255-260, 1996
• Dawson I, Bristowe PD, Payne MC, Lee MH
  An ab initio investigation of a grain boundary in a transition metal oxide
  MATERIALS THEORY, SIMULATIONS, AND PARALLEL ALGORITHMS, 271-276, 1996
• Molteni C, Francis GP, Payne MC, Heine V
  Temperature and strain rate effects in grain boundary sliding
  MATERIALS THEORY, SIMULATIONS, AND PARALLEL ALGORITHMS, 277-282, 1996
• Payne MC, Francis GP, Molteni C, Marzari N, Deyirmenjian V, Heine V
  Ab initio investigation of grain boundary sliding
  MATERIALS THEORY, SIMULATIONS, AND PARALLEL ALGORITHMS, 283-289, 1996
• Pickard CJ; Payne MC; Brown LM; Gibbs MN
  Ab initio EELS with a plane wave basis set
  ELECTRON MICROSCOPY AND ANALYSIS 1995 1995, Vol 147, pp 211-214
• Winkler B; Milman V; Payne MC
  Ab initio total energy studies of minerals using density functional theory and the local density approximation
  MINERALOGICAL MAGAZINE 1995, Vol 59, Iss 397, pp 589-596
• Perez R; Payne MC; Simpson AD
  First principles simulations of silicon nanoindentation
  PHYSICAL REVIEW LETTERS 1995, Vol 75, Iss 26, pp 4748-4751
  [PDF]
• Deyirmenjian VB; Heine V; Payne MC; Milman V; LyndenBell RM; Finnis MW
  Ab initio atomistic simulation of the strength of defective aluminum and tests of empirical force models
  PHYSICAL REVIEW B-CONDENSED MATTER 1995, Vol 52, Iss 21, pp 15191-15207
  [PDF]
• 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 (vol 50, pg 8389, 1994)
  PHYSICAL REVIEW B-CONDENSED MATTER 1995, Vol 52, Iss 23, pp 16936-16937
  [PDF]
• Hu P; King DA; Lee MH; Payne MC
  Orbital mixing in Co chemisorption on transition metal surfaces
  CHEMICAL PHYSICS LETTERS 1995, Vol 246, Iss 1-2, pp 73-78
• 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 1995, Vol 22, Iss 7, pp 461-467
• Refson K; Wogelius RA; Eraser DG; Payne MC; Lee MH; Milman V
  Water chemisorption and reconstruction of the MgO surface
  PHYSICAL REVIEW B-CONDENSED MATTER 1995, Vol 52, Iss 15, pp 10823-10826
  [PDF]
• Shah R; De Vita A; Payne MC
  Ab initio study of tritium defects in lithium oxide
  JOURNAL OF PHYSICS-CONDENSED MATTER 1995, Vol 7, Iss 35, pp 6981-6992
  [PDF]
• Lawunmi D; Payne MC
  Defect-induced anomalies in STM images of semiconductors
  JOURNAL OF PHYSICS-CONDENSED MATTER 1995, Vol 7, Iss 27, pp 5155-5162
  [PDF]
• 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 1995, Vol 52, Iss 2, pp 967-975
  [PDF]
• Ursenbach CP; Madden PA; Stich I; Payne MC
  Cluster formation in sodium-doped zeolite-y - ab initio simulation study
  JOURNAL OF PHYSICAL CHEMISTRY 1995, Vol 99, Iss 17, pp 6697-6714
• Makov G; Payne MC
  Periodic boundary conditions in ab initio calculations
  PHYSICAL REVIEW B-CONDENSED MATTER 1995, Vol 51, Iss 7, pp 4014-4022
  [PDF]
• Takada A; Catlow CRA; 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 1995, Vol 51, Iss 3, pp 1447-1455
  [PDF]
• Rez P; Rendall JC; Payne MC
  Estimates of the accuracy of calculated charge densities
  OPTIK 1995, Vol 98, Iss 3, pp 135-140
• Hu P; King DA; Crampin S; Lee MH; Payne MC
  Gradient corrections in density functional theory calculations for surfaces - CO on Pd(110)
  CHEMICAL PHYSICS LETTERS 1994, Vol 230, Iss 6, pp 501-506
• Robertson IJ; Thomson DI; Heine V; Payne MC
  A database of structural energies of alumnium from ab initio calculations
  JOURNAL OF PHYSICS-CONDENSED MATTER 1994, Vol 6, Iss 46, pp 9963-9972
  [PDF]
• Clark SJ; Ackland GJ; Crain J; Payne MC
  Very-low energy surface of silicon
  PHYSICAL REVIEW B-CONDENSED MATTER 1994, Vol 50, Iss 8, pp 5728-5731
  [PDF]
• Crain J; Piltz RO; Ackland GJ; Payne MC; Milman V; Lin JS; Hatton PD; Nam YH; Clark SJ
  Tetrahedral structures and phase transition in III-V semiconductors
  PHYSICAL REVIEW B-CONDENSED MATTER 1994, Vol 50, Iss 12, pp 8389-8401
  [PDF]
• Morris SJ; Bass JM; Matthai CC; Milman V; Payne MC
  Reflectance anisotropy of reconstructed GaAs(001) surfaces
  JOURNAL OF VACUUM SCIENCE & TECHNOLOGY B 1994, Vol 12, Iss 4, pp 2684-2688
• 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 adaton on the Si(100) surface
  PHYSICAL REVIEW B-CONDENSED MATTER 1994, Vol 50, Iss 4, pp 2663-2666
  [PDF]
• White JA; Bird DM; Payne MC; Stich I
  Surface corrugation in the dissociative adsorption of H2 on Cu(100)
  PHYSICAL REVIEW LETTERS 1994, Vol 73, Iss 10, pp 1404-1407
  [PDF]
• Lin JS; Payne MC; Heine V; McConnell JDC
  Ab initio calculations on (OH)4 defects in alpha-quartz
  PHYSICS AND CHEMISTRY OF MINERALS 1994, Vol 21, Iss 3, pp 150-155
• Payne MC; Stich I; De Vita A; Gillan MJ; Clarke LJ
  Dynamics of dissociative chemisorption Cl2/Si(111)-2x1
  FARADAY DISCUSSIONS 1993, Vol , Iss 96, pp 151-159
• Milman V; Lee MH; Payne MC
  Ground state properties of CoSi2 determined by a total-energy pseudopotential method
  PHYSICAL REVIEW B-CONDENSED MATTER 1994, Vol 49, Iss 23, pp 16300-16308
  [PDF]
• Stich I; De Vita A; Payne MC; Gillan MJ; Clarke LJ
  Surface dissociation from 1st principles - dynamics and chemistry
  PHYSICAL REVIEW B-CONDENSED MATTER 1994, Vol 49, Iss 12, pp 8076-8085
  [PDF]
• Robertson IJ; Heine V; Payne MC
  Cohesion in aluminum systems - a 1st-principles assessment of glue schemes - reply
  PHYSICAL REVIEW LETTERS 1994, Vol 72, Iss 14, pp 2303-2303
  [PDF]
• Winkler B; Milman V; Payne MC
  Orientation, location, and total-energy of hydration of channel H2O in cordierite investigated by ab initio total-energy calculations
  AMERICAN MINERALOGIST 1994, Vol 79, Iss 1-2, pp 200-204
• Crain J; Clark SJ; Ackland GJ; Payne MC; Milman V; Hatton PD; Reid BJ
  Theoretical study of high density phases of covalent semiconductors .1. ab initio treatment
  PHYSICAL REVIEW B-CONDENSED MATTER 1994, Vol 49, Iss 8, pp 5329-5340
  [PDF]
• Kruse C; Finnis MW; Milman VY; Payne MC; De Vita A; Gillan MJ
  First principles calculations for niobium atoms on a sapphire surface
  JOURNAL OF THE AMERICAN CERAMIC SOCIETY 1994, Vol 77, Iss 2, pp 431-436
• Milman V, Pennycock SJ, Jesson DE, Payne MC, Stich I
  Ab initio study of the Ge adsorption and diffusion on Si(100) surface
  MECHANISMS OF THIN FILM EVOLUTION, 9-14, 1994
  (MATERIALS RESEARCH SOCIETY SYMPOSIUM PROCEEDINGS, Editors : Yalisove SM, Thompson CV, Eaglesham DJ)
• Stich I; Payne MC; King-Smith RD; Lin JS; Clarke LJ; Brommer KD; Joannopoulos JD; Larson BE
  Ab initio total energy calculations for extremely large systems - application to the Takayanagi reconstruction of Si(111) - reply
  PHYSICAL REVIEW LETTERS 1993, Vol 71, Iss 21, pp 3613-3613
  [PDF]
• Jin JM; Lewis LJ; Milman V; Stich I; Payne MC
  Point-defect-induced crystal growth - an ab initio study
  PHYSICAL REVIEW B-CONDENSED MATTER 1993, Vol 48, Iss 15, pp 11465-11468
  [PDF]
• Bird DM; Clarke LJ; Payne MC; Stich I
  Dissociation of H2 on Mg(0001)
  CHEMICAL PHYSICS LETTERS 1993, Vol 212, Iss 5, pp 518-524
• Stich I; Payne MC; De Vita A; Gillan MJ; Clarke LJ
  CHEMICALLY DRIVEN MOLECULAR DECOMPOSITION AT SEMICONDUCTOR SURFACES
  CHEMICAL PHYSICS LETTERS 1993, Vol 212, Iss 6, pp 617-623
• De Vita A; Stich I; Gillan MJ; Payne MC; Clarke LJ
  Dynamics of dissociative chemisorption - Cl2/Si(111)-(2X1)
  PHYSICAL REVIEW LETTERS 1993, Vol 71, Iss 8, pp 1276-1279
  [PDF]
• Seitsonen AP; Puska MJ; Alatalo M; Nieminen RM; Milman V; Payne MC
  Crystals from metallic clusters - a 1st-principles calculation
  PHYSICAL REVIEW B-CONDENSED MATTER 1993, Vol 48, Iss 3, pp 1981-1983
  [PDF]
• Johnson NF; Payne MC
  Microscopic theory of periodic conductance resonances in narrow channels (VOL 70, PG 1515, 1993)
  PHYSICAL REVIEW LETTERS 1993, Vol 70, Iss 22, pp 3523-3523
  [PDF]
• 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 1993, Vol 70, Iss 19, pp 2928-2931
  [PDF]
• Robertson IJ; Heine V; Payne MC
  Cohesion in aluminium systems - a 1st-principles assessment of glue schemes
  PHYSICAL REVIEW LETTERS 1993, Vol 70, Iss 13, pp 1944-1947
  [PDF]
• JohsonN NF; Payne MC
  Microscopic theory of periodic conductance resonances in narrow channels
  PHYSICAL REVIEW LETTERS 1993, Vol 70, Iss 10, pp 1513-1516
  [PDF]
• Lin JS; Qteish A; Payne MC; Heine V
  Optimized and transferable nonlocal separable ab initio pseudopotentials
  PHYSICAL REVIEW B-CONDENSED MATTER 1993, Vol 47, Iss 8, pp 4174-4180
  [PDF]
• Payne MC, Stich I, King-Smith RD, Lin JS, De Vita A, Gillan MJ, Clarke LJ
  Ab initio simulations on parallel computers
  COMPUTER AIDED INNOVATION OF NEW MATERIALS II, PTS 1 AND 2, 101-106, 1993
• Stich I, Payne MC, De Vita A, Gillan MJ
  1st-principles dynamics used to study dissociative chemisorption
  PHYSICS COMPUTING '92, 477-478, 1993
• Payne MC
  Electron theory applied to phases with low dimensions
  MECHANICAL PROPERTIES AND DEFORMATION BEHAVIOR OF MATERIALS HAVING ULTRA-FINE MICROSTRUCTURES, 37-52, 1993
  (NATO ADVANCED SCIENCE INSTITUTES SERIES, SERIES E, APPLIED SCIENCES, 233, Editors: Nastasi M, Parkin DM, Gleiter H)
• Stich I, Payne MC, De Vita A, Gillan MJ, Clarke LJ
  1st-principles studies of semiconductor surfaces: reconstruction and dissociative chemisorption
  COMPUTATIONS FOR THE NANO-SCALE, 63-74, 1993
  (NATO ADVANCED SCIENCE INSTITUTES SERIES, SERIES E, APPLIED SCIENCES, 240 Editors: Blochl PE, Jaochim C, Fisher AJ)
• Bird DM; Clarke LJ; King-Smith RD; Payne MC; Stich I; Sutton AP
  1st principles calculation of the structure and energy of Si(113)
  PHYSICAL REVIEW LETTERS 1992, Vol 69, Iss 26, pp 3785-3788
  [PDF]
• Hammer B; Jacobsen KW; Milman V; Payne MC
  Stacking-fault energies in aluminium
  JOURNAL OF PHYSICS-CONDENSED MATTER 1992, Vol 4, Iss 50, pp 10453-10460
  [PDF]
• De Vita A; Gillan MJ; Lin JS; Payne MC; Stich I; CLARKE LJ
  Defect energetics in MgO treated by 1st-principles methods
  PHYSICAL REVIEW B-CONDENSED MATTER 1992, Vol 46, Iss 20, pp 12964-12973
  [PDF]
• Payne MC; Clarke LJ; Stich I
  Role of parallel architevtures in periodic boundary calculations
  PHILOSOPHICAL TRANSACTIONS OF THE ROYAL SOCIETY OF LONDON SERIES A-MATHEMATICAL PHYSICAL AND ENGINEERING SCIENCES 1992, Vol 341, Iss 1661, pp 211-220
• Payne MC; Stich I; King-Smith RD; Lin JS; Clarke LJ
  Ab initio total energy calculations on parallel computers - application to the Takayanagi reconstruction
  PHYSICA SCRIPTA 1992, Vol T45, pp 265-269
• 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 1992, Vol 64, Iss 4, pp 1045-1097
  [PDF]
• Clarke LJ; Stich I; Payne MC
  Large scale ab initio total energy calculations on parallel computers
  COMPUTER PHYSICS COMMUNICATIONS 1992, Vol 72, Iss 1, pp 14-28
• Bigger JRK; 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 1992, Vol 69, Iss 15, pp 2224-2227
  [PDF]
• Arias TA; Payne MC; Joannopoulos JD
  Ab initio molecular dynamics - analytically continued energy functionals and insights into iterative solutions
  PHYSICAL REVIEW LETTERS 1992, Vol 69, Iss 7, pp 1077-1080
  [PDF]
• De Vita A; Gillan MJ; Lin JS; Payne MC; Stich I; Clarke LJ
  Defect energetics in oxide materials from 1st principles
  PHYSICAL REVIEW LETTERS 1992, Vol 68, Iss 22, pp 3319-3322
  [PDF]
• Johnson NF; Payne MC
  Exactly solvable model of interacting particles in a quantum dot
  SUPERLATTICES AND MICROSTRUCTURES 1992, Vol 11, Iss 3, pp 309-311
• Johnson NF; Payne MC
  Many-body effects in resonant tunnelling through quantum dots
  PHYSICAL REVIEW B-CONDENSED MATTER 1992, Vol 45, Iss 7, pp 3819-3821
  [PDF]
• 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 1992, Vol 68, Iss 9, pp 1351-1354
  [PDF]
• Arias TA; Payne MC; Joannopoulos JD
  Ab initio molecular dynamics techniques extended to large length scale systems
  PHYSICAL REVIEW B-CONDENSED MATTER 1992, Vol 45, Iss 4, pp 1538-1549
  [PDF]
• King-Smith RD; Payne MC; Lin JS
  Real-space implementation of non-local pseudopotentials for 1st principles total-energy calculations
  PHYSICAL REVIEW B-CONDENSED MATTER 1991, Vol 44, Iss 23, pp 13063-13066
  [PDF]
• Robertson IJ; Payne MC; Heine V
  Self-consistency in total energy calculations - implications for empirical and semi-empirical schemes
  JOURNAL OF PHYSICS-CONDENSED MATTER 1991, Vol 3, Iss 43, pp 8351-8367
  [PDF]
• Robertson IJ; Payne MC
  The k.p method in pseudopotential total energy calculations - error reduction and absolute energies
  JOURNAL OF PHYSICS-CONDENSED MATTER 1991, Vol 3, Iss 45, pp 8841-8853
  [PDF]
• Johnson NF; Payne MC
  Exactly solvable model of interacting particles in a quantum dot
  PHYSICAL REVIEW LETTERS 1991, Vol 67, Iss 9, pp 1157-1160
  [PDF]
• Robertson IJ; Payne MC; Heine V
  Multi-atom bonding in aluminium over a wide range of coordination number
  EUROPHYSICS LETTERS 1991, Vol 15, Iss 3, pp 301-306
• Heine V; Robertson IJ; Payne MC
  Many-atom interactions in solids
  PHILOSOPHICAL TRANSACTIONS OF THE ROYAL SOCIETY OF LONDON SERIES A-MATHEMATICAL PHYSICAL AND ENGINEERING SCIENCES 1991, Vol 334, Iss 1635, pp 393-405
• Godby RW; Needs RJ; Payne MC
  Materials under the mathematical microscope
  PHYSICS WORLD 1990, Vol 3, p.39
• Robertson IJ; Payne MC
  K-point sampling and the k.p method in pseudopotential total energy calculations
  JOURNAL OF PHYSICS-CONDENSED MATTER 1990, Vol 2, Iss 49, pp 9837-9852
• 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 1990, Vol 42, Iss 6, pp 3644-3657
  [PDF]
• Francis GP; Payne MC
  Finite basis set corrections to total energy pseudopotential calculations
  JOURNAL OF PHYSICS-CONDENSED MATTER 1990, Vol 2, Iss 19, pp 4395-4404
• Lawunmi D; Payne MC
  Theoretical investigation of the scanning tunnelling microscope image of graphite
  JOURNAL OF PHYSICS-CONDENSED MATTER 1990, Vol 2, Iss 16, pp 3811-3821
• Payne MC; Teter MP; Allan DC
  Car-Parrinello methods
  JOURNAL OF THE CHEMICAL SOCIETY-FARADAY TRANSACTIONS 1990, Vol 86, Iss 8, pp 1221-1226
• Payne MC; Engel GE
  Quantum transport in a 3-dimensional wire
  JOURNAL OF PHYSICS-CONDENSED MATTER 1990, Vol 2, Iss 5, pp 1355-1361
• Hafner J; Payne MC
  A dynamical simulated annealing approach to the electronic structure of liquid metals
  JOURNAL OF PHYSICS-CONDENSED MATTER 1990, Vol 2, Iss 1, pp 221-230
• Payne MC
  Ab initio calculations of materials properties
  20TH INTERNATIONAL CONFERENCE ON THE PHYSICS OF SEMICONDUCTORS, VOLS 1-3, 41-48, 1990
  (Editors: ANASTASSAKIS EM, JOANNOPOULOS JD)
• 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
  ATOMIC SCALE CALCULATIONS OF STRUCTURE IN MATERIALS, 235-245, 1990
  (MATERIALS RESEARCH SOCIETY SYMPOSIUM PROCEEDINGS, 193, Editors: DAW MS, SCHLUTER MA)
• Teter MP; Payne MC; Allan DC
  Solution of Schrödinger equation for large systems
  PHYSICAL REVIEW B-CONDENSED MATTER 1989, Vol 40, Iss 18, pp 12255-12263
  [PDF]
• Payne MC; Needels M; Joannopoulos JD
  Surface reconstructions on germanium
  JOURNAL OF PHYSICS-CONDENSED MATTER 1989, Vol 1, pp SB63-SB74 Supplement: B
• Payne MC
  Electrostatic and electrochemical potentials in quantum transport
  JOURNAL OF PHYSICS-CONDENSED MATTER 1989, Vol 1, Iss 30, pp 4931-4938
• Payne MC
  Adiabaticity in quantum transport
  JOURNAL OF PHYSICS-CONDENSED MATTER 1989, Vol 1, Iss 30, pp 4939-4946
• Payne MC; Roberts N; Needs RJ; Needels M; Joannopoulos JD
  Total energy and stress of metal and semiconducting surfaces
  SURFACE SCIENCE 1989, Vol 211, Iss 1-3, pp 1-20
• Tarnow E; Joannopoulos JD; Payne MC
  Antisites, antistructures, and bond-switching reactions in layered chalcogenides
  PHYSICAL REVIEW B-CONDENSED MATTER 1989, Vol 39, Iss 9, pp 6017-6024
  [PDF]
• Payne MC
  Error cancellation in the molecular dynamics method for total energy calculations
  JOURNAL OF PHYSICS-CONDENSED MATTER 1989, Vol 1, Iss 12, pp 2199-2210
• Tarnow E; Bristowe PD; Joannopoulos JD; Payne MC
  Predicting the structure and energy of a grain boundary in germanium
  JOURNAL OF PHYSICS-CONDENSED MATTER 1989, Vol 1, Iss 2, pp 327-333
• 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, VOL 4, NOS 1-3 ( 1989 ), 79-94, 1989
• Payne MC; Bristowe PD; Joannopoulos JD
  Ab initio calculation of the microscopic properties of a grain boundary in germanium
  JOURNAL DE PHYSIQUE 1988, Vol 49, Iss C-5, pp 151-155
• Tarnow E; Payne MC; Joannopoulos JD
  Pairing of electrons by a point defect in C-As2Se3
  PHYSICAL REVIEW LETTERS 1988, Vol 61, Iss 15, pp 1772-1775
  [PDF]
• Needels M; Payne MC; Joannopoulos JD
  High-order reconstructions of the Ge(100) surface
  PHYSICAL REVIEW B-CONDENSED MATTER 1988, Vol 38, Iss 8, pp 5543-5546
  [PDF]
• Payne MC
  Time-dependent resonant tunnelling
  JOURNAL OF PHYSICS C-SOLID STATE PHYSICS 1988, Vol 21, Iss 20, pp 3767-3776
• Payne MC
  Resonant tunnelling of a wave packet in the sequential tunnelling model
  JOURNAL OF PHYSICS C-SOLID STATE PHYSICS 1988, Vol 21, Iss 16, pp L579-L583
• Payne MC
  Band-tail states in lattices of polar oscillators - the effect of charge fluctuations
  JOURNAL OF PHYSICS C-SOLID STATE PHYSICS 1988, Vol 21, Iss 12, pp 2325-2334
• Payne MC; Needels M; Joannopoulos JD
  Symmetry-breaking in the molecular-dynamics method for ab initio total energy calculations
  PHYSICAL REVIEW B-CONDENSED MATTER 1988, Vol 37, Iss 14, pp 8138-8144
  [PDF]
• Payne MC
  An ab initio investigation of the Takayanagi reconstruction
  JOURNAL OF PHYSICS C-SOLID STATE PHYSICS 1987, Vol 20, Iss 36, pp L983-L987
• Payne MC
  Space-charge effects in resonant tunnelling
  SEMICONDUCTOR SCIENCE AND TECHNOLOGY 1987, Vol 2, Iss 12, pp 797-801
• Payne MC; Bristowe PD; Joannopoulos JD
  Ab initio determination of the structure of a grain boundary by simulated quenching
  PHYSICAL REVIEW LETTERS 1987, Vol 58, Iss 13, pp 1348-1351
  [PDF]
• Needels M; Payne MC; Joannopoulos JD
  Ab initio molecular dynamics on the Ge(100) surface
  PHYSICAL REVIEW LETTERS 1987, Vol 58, Iss 17, pp 1765-1768
  [PDF]
• Payne MC; Joannopoulos JD; Allan DC; Teter MP; Vanderbilt DH
  Molecular dynamics and ab initio total energy calculations
  PHYSICAL REVIEW LETTERS 1986, Vol 56, Iss 24, pp 2656-2656
  [PDF]
• Payne MC
  Band tails in lattices of polar oscillators with short-range force-constant disorder
  JOURNAL OF PHYSICS C-SOLID STATE PHYSICS 1986, Vol 19, Iss 11, pp 1679-1687
• Payne MC
  Transfer Hamiltonian description of resonant tunnelling
  JOURNAL OF PHYSICS C-SOLID STATE PHYSICS 1986, Vol 19, Iss 8, pp 1145-1155
• Payne MC
  Image potential correction to the transfer Hamiltonian matrix element
  JOURNAL OF PHYSICS C-SOLID STATE PHYSICS 1986, Vol 19, Iss 5, pp 781-788
• Payne MC
  Resonant tunnelling through a symmetric double well
  JOURNAL OF PHYSICS C-SOLID STATE PHYSICS 1985, Vol 18, Iss 27, pp L879-L883
• Payne MC; Inkson JC
  Measurement of work functions by tunnelling and the effect of the image potential
  SURFACE SCIENCE 1985, Vol 159, Iss 2-3, pp 485-495
• Payne MC; Inkson JC
  Longitudinal-optic transverse-optic vibrational-mode splittings in tetrahedral network glasses
  JOURNAL OF NON-CRYSTALLINE SOLIDS 1984, Vol 68, Iss 2-3, pp 351-360
• 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 1984, Vol 17, Iss 10, pp 1643-1653
• Payne MC; Inkson JC
  Inelastic electron tunnelling spectroscopy
  JOURNAL OF PHYSICS C-SOLID STATE PHYSICS 1983, Vol 16, Iss 21, pp 4259-4272
• Payne MC; Davies RA; Inkson JC; Pepper M
  Energy-loss rate in silicon inversion-layers
  JOURNAL OF PHYSICS C-SOLID STATE PHYSICS 1983, Vol 16, Iss 10, pp L291-L299