ACNP - Italian Periodicals Catalogue

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Results: 1-23 |

Results: 23

First principles calculation of the free energy barrier for the reaction of methanol in a zeolite catalyst

Authors: Payne, MC Hytha, M Stich, I Gale, JD Terakura, K

Citation: Mc. Payne et al., First principles calculation of the free energy barrier for the reaction of methanol in a zeolite catalyst, MICROP M M, 48(1-3), 2001, pp. 375-381

Thermodynamics of catalytic formation of dimethyl ether from methanol in acidic zeolites

Authors: Hytha, M Stich, I Gale, JD Terakura, K Payne, MC

Citation: M. Hytha et al., Thermodynamics of catalytic formation of dimethyl ether from methanol in acidic zeolites, CHEM-EUR J, 7(12), 2001, pp. 2521-2527

Cubic boron nitride: Experimental and theoretical energy-loss near-edge structure - art. no. 115107

Authors: Jayawardane, DN Pickard, CJ Brown, LM Payne, MC

Citation: Dn. Jayawardane et al., Cubic boron nitride: Experimental and theoretical energy-loss near-edge structure - art. no. 115107, PHYS REV B, 6411(11), 2001, pp. 5107

First-principles density-functional calculations using localized spherical-wave basis sets - art. no. 205109

Authors: Gan, CK Haynes, PD Payne, MC

Citation: Ck. Gan et al., First-principles density-functional calculations using localized spherical-wave basis sets - art. no. 205109, PHYS REV B, 6320(20), 2001, pp. 5109

Can atomic force microscopy achieve atomic resolution in contact mode?

Authors: Jarvis, MR Perez, R Payne, MC

Citation: Mr. Jarvis et al., Can atomic force microscopy achieve atomic resolution in contact mode?, PHYS REV L, 86(7), 2001, pp. 1287-1290

Accurate kinetic energy evaluation in electronic structure calculations with localized functions on real space grids

Authors: Skylaris, CK Mostofi, AA Haynes, PD Pickard, CJ Payne, MC

Citation: Ck. Skylaris et al., Accurate kinetic energy evaluation in electronic structure calculations with localized functions on real space grids, COMP PHYS C, 140(3), 2001, pp. 315-322

Preconditioned conjugate gradient method for the sparse generalized eigenvalue problem in electronic structure calculations

Authors: Gan, CK Haynes, PD Payne, MC

Citation: Ck. Gan et al., Preconditioned conjugate gradient method for the sparse generalized eigenvalue problem in electronic structure calculations, COMP PHYS C, 134(1), 2001, pp. 33-40

Insight into gallium behavior in aluminum grain boundaries from calculation on Sigma=11 (113) boundary

Authors: Thomson, DI Heine, V Payne, MC Marzari, N Finnis, MW

Citation: Di. Thomson et al., Insight into gallium behavior in aluminum grain boundaries from calculation on Sigma=11 (113) boundary, ACT MATER, 48(14), 2000, pp. 3623-3632

An ab initio linear-scaling scheme

Authors: Haynes, PD Payne, MC

Citation: Pd. Haynes et Mc. Payne, An ab initio linear-scaling scheme, MOL SIMULAT, 25(3-4), 2000, pp. 257-264

Second-order k center dot p perturbation theory with Vanderbilt pseudopotentials and plane waves

Authors: Pickard, CJ Payne, MC

Citation: Cj. Pickard et Mc. Payne, Second-order k center dot p perturbation theory with Vanderbilt pseudopotentials and plane waves, PHYS REV B, 62(7), 2000, pp. 4383-4388

Structural properties of lanthanide and actinide compounds within the plane wave pseudopotential approach

Authors: Pickard, CJ Winkler, B Chen, RK Payne, MC Lee, MH Lin, JS White, JA Milman, V Vanderbilt, D

Citation: Cj. Pickard et al., Structural properties of lanthanide and actinide compounds within the plane wave pseudopotential approach, PHYS REV L, 85(24), 2000, pp. 5122-5125

Theoretical strength and cleavage of diamond

Authors: Telling, RH Pickard, CJ Payne, MC Field, JE

Citation: Rh. Telling et al., Theoretical strength and cleavage of diamond, PHYS REV L, 84(22), 2000, pp. 5160-5163

Electronic structure, properties, and phase stability of inorganic crystals: A pseudopotential plane-wave study

Authors: Milman, V Winkler, B White, JA Pickard, CJ Payne, MC Akhmatskaya, EV Nobes, RH

Citation: V. Milman et al., Electronic structure, properties, and phase stability of inorganic crystals: A pseudopotential plane-wave study, INT J QUANT, 77(5), 2000, pp. 895-910

Methanol in microporous materials from first principles

Authors: Gale, JD Shah, R Payne, MC Stich, I Terakura, K

Citation: Jd. Gale et al., Methanol in microporous materials from first principles, CATAL TODAY, 50(3-4), 1999, pp. 525-532

Chemical interactions in noncontact AFM on semiconductor surfaces: Si(111), Si(100) and GaAs(110)

Authors: Perez, R Stich, I Payne, MC Terakura, K

Citation: R. Perez et al., Chemical interactions in noncontact AFM on semiconductor surfaces: Si(111), Si(100) and GaAs(110), APPL SURF S, 140(3-4), 1999, pp. 320-326

Electronic structure of crystalline phosphorus pentoxide and the effect ofan Ag impurity

Authors: Abarenkov, IV Tupitsyn, II Kuznetsov, VG Payne, MC

Citation: Iv. Abarenkov et al., Electronic structure of crystalline phosphorus pentoxide and the effect ofan Ag impurity, PHYS REV B, 60(11), 1999, pp. 7881-7885

Extrapolative approaches to Brillouin-zone integration

Authors: Pickard, CJ Payne, MC

Citation: Cj. Pickard et Mc. Payne, Extrapolative approaches to Brillouin-zone integration, PHYS REV B, 59(7), 1999, pp. 4685-4693

Corrected penalty-functional method for linear-scaling calculations withindensity-functional theory

Authors: Haynes, PD Payne, MC

Citation: Pd. Haynes et Mc. Payne, Corrected penalty-functional method for linear-scaling calculations withindensity-functional theory, PHYS REV B, 59(19), 1999, pp. 12173-12176

First principles investigation of singly reduced cytochrome P450

Authors: Segall, MD Payne, MC Ellis, SW Tucker, GT Eddershaw, PJ

Citation: Md. Segall et al., First principles investigation of singly reduced cytochrome P450, XENOBIOTICA, 29(6), 1999, pp. 561-571

Thermal contraction and disordering of the Al(110) surface

Authors: Marzari, N Vanderbilt, D De Vita, A Payne, MC

Citation: N. Marzari et al., Thermal contraction and disordering of the Al(110) surface, PHYS REV L, 82(16), 1999, pp. 3296-3299

Role of the zeolitic environment in catalytic activation of methanol

Authors: Stich, I Gale, JD Terakura, K Payne, MC

Citation: I. Stich et al., Role of the zeolitic environment in catalytic activation of methanol, J AM CHEM S, 121(14), 1999, pp. 3292-3302

One-dimensional intercalation compound 2HgS center dot SnBr2: Ab initio electronic structure calculations and molecular dynamics simulations

Authors: Ruiz, E Payne, MC

Citation: E. Ruiz et Mc. Payne, One-dimensional intercalation compound 2HgS center dot SnBr2: Ab initio electronic structure calculations and molecular dynamics simulations, CHEM-EUR J, 4(12), 1998, pp. 2485-2492

First principles calculation of the energy and structure of two solid surface phases on Ir{100}

Authors: Ge, Q King, DA Marzari, N Payne, MC

Citation: Q. Ge et al., First principles calculation of the energy and structure of two solid surface phases on Ir{100}, SURF SCI, 418(3), 1998, pp. 529-535

Risultati: 1-23 |