Becke

Beck, J. V., Arnold, K. J., "Parameter Estimation in Engineering and Science," John Wiley Sons, New York (1977). ... [Pg.109]

The equations of electrocapillarity become complicated in the case of the solid metal-electrolyte interface. The problem is that the work spent in a differential stretching of the interface is not equal to that in forming an infinitesimal amount of new surface, if the surface is under elastic strain. Couchman and co-workers [142, 143] and Mobliner and Beck [144] have, among others, discussed the thermodynamics of the situation, including some of the problems of terminology. [Pg.202]

Perez-Jordy J M and Becke A D 1995 A density functional study of van der Waals forces rare gas diatomics Chem. Phys. Lett. 233 134... [Pg.214]

Schinke R, Beck C, Grebenshchikov S Y and Keller H-M 1998 Unimolecular dissociation a state-specific quantum mechanical perspective Ber. Bunsenges. Phys. Chem. 102 593-611... [Pg.1044]

FIdthmann H, Beck C, Schinke R, Woywod C and Domcke W 1997 Photodissociation of ozone in the Chappuis band. II. Time-dependent wave packet calculations and interpretation of diffuse vibrational... [Pg.1090]

McGuire J A, Beck W, Wei X and Shen Y R 1999 Fourier-transform sum-frequency surface vibrational... [Pg.1303]

Edington M D, Riter R E and Beck W F 1995 Evidence for coherent energy transfer in allophycocyanin trimers J. Phys. Chem. 99 15 699-704... [Pg.1995]

Riter R E, Edington M D and Beck W F 1997 Isolated-chromophore and exciton-state photophysics in C-phycocyanin trimers J. Phys. Chem. B 101 2366-71... [Pg.1995]

Diffey W M and Beck W F 1997 Rapid-scanning interferometer for ultrafast pump-probe spectroscopy with phase-sensitive detection Rev. Sci. Instrum. 3296-300... [Pg.1998]

Homoelle B J, Edington M D, Diffey W M and Beck W F 1998 Stimulated photon-echo and transientgrating studies of protein-matrix solvation dynamics and interexciton-state radiationless decay in a phycocyanin and allophycocyanin J. Phys. Chem. B 102 3044-52... [Pg.2001]

Professor Axel Becke of Queens University, Belfast has been very actively involved in developing and improving exchange-correlation energy functionals. For a good recent overview, see ... [Pg.2198]

Becke A D 1995 Exchange-correlation approximations in density-functional theory Modern Eiectronic Structure Theory vol 2, ed D R Yarkony (Singapore World Scientific) pp 1022-46... [Pg.2198]

Becke A D 1983 Numerical Flartree-Fock-Slater calculations on diatomic molecules J. Chem. Phys. 76 6037-45... [Pg.2198]

Beck M H and Meyer H D 1998 Extracting accurate bound-state spectra from approximate wave packet propagation using the filter-diagonalization method J. Chem. Phys. 109 3730... [Pg.2328]

Kresge C T, Leonowicz M E, Roth W J, Vartuli J C and Beck J S 1992 Ordered mesoporous molecular sieves synthesized by a liquid-crystal template mechanism Nature 359 710-12... [Pg.2791]

Vartuli J C, Roth W J, Beck J S, McCullen S B and Kresge C T 1998 The synthesis and properties of M41S and related mesoporous materials Moiecuiar Sieves Science and Technoiogy vol 1, ed FI G Karge and J Weitkamp (Berlin Springer) pp 97-119... [Pg.2791]

Sci. 1989, 29(3), 227-228. p5] O. Ivanciuc, Coding the constitution -Graph Theory in chemistry, in Handbook of Chemoinfbrmatics, J. Gasteiger (Ed.), Wiley-VCH, Weinheim, 2003, Chapter II, Section 4. pq L. Euler, Soluho Problematis ad Geo-metriam Situs Pertinentis, Commen-tarii Academiae Sdentiarum Imperia-lis Petropolitanae 8,1736, pp. 128-140. p7] A. Beck, M. Bleicher, D. Crowe, Excursion into Mathematics, Worth, 1969. [Pg.163]

Scheme for hybrid Hartree-Fock/density fimctional theory introduced by Becke... [Pg.124]

Becke-Lee-Yang-Parr gradient-corrected functional for use with... [Pg.124]

L. iitortunately, this simple approach does not work well, but Becke has proposed a strategy which does seem to have much promise [Becke 1993a, b]. In his approach the exchange-correlation energy Exc is written in the following form ... [Pg.155]

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