Zobrazeno 1 - 10
of 88
pro vyhledávání: '"E.A. Colbourn"'
Autor:
E.A Colbourn, R.C Rowe
Publikováno v:
Encyclopedia of Pharmaceutical Science and Technology, Fourth Edition ISBN: 9781841848204
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::3511aa7067e28794eaea9c0aa3bae385
https://doi.org/10.1081/e-ept4-120050268
https://doi.org/10.1081/e-ept4-120050268
Publikováno v:
ChemInform. 22
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::ec7e398ea244b13a2fc2703e0c7a4e8d
https://doi.org/10.1002/chin.199109385
https://doi.org/10.1002/chin.199109385
Autor:
E.A. Colbourn
Publikováno v:
Surface Science Reports. 15:281-319
Oxide surfaces are technologically important in a range of applications, including catalysis, corrosion, gas sensors, ceramics and high-temperature superconductivity. In recent years, computer simulation methodologies and algorithms have developed to
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::14db8854f2cfe1e56ab748c082c5079e
https://doi.org/10.1016/0167-5729(92)90013-2
https://doi.org/10.1016/0167-5729(92)90013-2
Autor:
W.C. Mackrodt, E.A. Colbourn
Publikováno v:
Surface Science. 143:391-410
Ab initio cluster calculations are reported for the interaction of CO with non-defective planar and non-planar {001} surfaces of MgO and surfaces doped with Li+, Na+, Cu+, Cu2+, Zn2+ and Al3+. Fully relaxed surface structures are obtained from atomis
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::76c4aff243cc771d1e1ce8eca9008710
https://doi.org/10.1016/0039-6028(84)90549-1
https://doi.org/10.1016/0039-6028(84)90549-1
Publikováno v:
Radiation Effects. 73:259-266
Defect lattice calculations are presented for planar and non-planar surfaces of MgO and FeO. Fundamental defect energies are compared for the two oxides. The relaxed topography of irregularities at the {001} surface is presented together with the ene
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::bf8fa482d18fa2a3ea13dd5200b85f18
https://doi.org/10.1080/00337578308220682
https://doi.org/10.1080/00337578308220682
Publikováno v:
Molecular Physics. 35:873-882
The vacuum ultra-violet photoelectron spectrum of the SiO(X1Σ+) molecule has been recorded and interpreted with the aid of both ab initio molecular orbital and multiple-scattering Xα calculations. Three bands have been observed with vertical ioniza
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::ea490166a8f96cd674776bb0751dad94
https://doi.org/10.1080/00268977800100641
https://doi.org/10.1080/00268977800100641
Publikováno v:
Journal of the American Ceramic Society. 68:74-80
Enthalpies of segregation for isovalent impurities in magnesium and calcium oxide as a function of surface concentration were calculated by using an atomistic computer simulation method. We have considered Be2+, Mg2+, Ca2+, Ba2+, and Ni2+, segregatin
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::79155551439f409c6e1d8eda92df5ace
https://doi.org/10.1111/j.1151-2916.1985.tb15268.x
https://doi.org/10.1111/j.1151-2916.1985.tb15268.x
Publikováno v:
Solid State Ionics. 7:141-150
This paper reports fundamental defect energies in CsF, β-CsCl, CaBr 2 , CaI 2 , Ga 2 O 3 , Ti 2 O 3 , Rh 2 O 3 and V 2 O 3 obtained by simple extrapolation procedures, and in CaCl 2 by direct atomistic simulation. It is suggested that CsF, β-CsCl a
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::388b582d0bf3ecead82995298eb561b8
https://doi.org/10.1016/0167-2738(82)90007-8
https://doi.org/10.1016/0167-2738(82)90007-8
Publikováno v:
The Journal of Physical Chemistry. 93:4594-4598
The authors use a combination of lattice simulation calculations and ab initio quantum mechanical techniques to study the adsorption behavior of methanol in ZSM-5. We locate the low-energy adsorption sites for the methanol molecule inside the pores o
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::807c98d86515fcd815209b94f2776cb2
https://doi.org/10.1021/j100348a038
https://doi.org/10.1021/j100348a038
Autor:
W.C. Mackrodt, E.A. Colbourn
Publikováno v:
Journal of Nuclear Materials. 118:50-59
The present paper is concerned with calculated energies of lattice and electronic disorder in thoria. From these we deduce the fundamental defect structure, electronic energy levels and oxidation-reduction potentials. This enables us to re-assess the
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::c50c6a35412c8422640364c01a99ab94
https://doi.org/10.1016/0022-3115(83)90178-2
https://doi.org/10.1016/0022-3115(83)90178-2