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Results: 1-10 |
Results: 10
Spin-orbit coupling within a two-component density functional theory approach: theory, implementation and first applications
Authors: Gagliardi, L Schimmelpfennig, B Maron, L Wahlgren, U Willetts, A
Citation: L. Gagliardi et al., Spin-orbit coupling within a two-component density functional theory approach: theory, implementation and first applications, CHEM P LETT, 344(1-2), 2001, pp. 207-212
A density functional study of thorium tetrahalides
Authors: Gagliardi, L Skylaris, CK Willetts, A Dyke, JM Barone, V
Citation: L. Gagliardi et al., A density functional study of thorium tetrahalides, PHYS CHEM P, 2(14), 2000, pp. 3111-3114
A theoretical study of plutonium diketone complexes for solvent extraction
Authors: Gagliardi, L Handy, NC Skylaris, CK Willetts, A
Citation: L. Gagliardi et al., A theoretical study of plutonium diketone complexes for solvent extraction, CHEM PHYS, 252(1-2), 2000, pp. 47-55
On the resolution of identity Coulomb energy approximation in density functional theory
Authors: Skylaris, CK Gagliardi, L Handy, NC Ioannou, AG Spencer, S Willetts, A
Citation: Ck. Skylaris et al., On the resolution of identity Coulomb energy approximation in density functional theory, J MOL ST-TH, 501, 2000, pp. 229-239
MAGIC: an integrated computational environment for the modelling of heavy-atom chemistry
Authors: Willetts, A Gagliardi, L Ioannou, AG Simper, AM Skylaris, CK Spencer, S Handy, NC
Citation: A. Willetts et al., MAGIC: an integrated computational environment for the modelling of heavy-atom chemistry, INT R PH CH, 19(3), 2000, pp. 327-362
A density functional study of plutonyl trifluoroacetone complexes in the gas phase and in solution
Authors: Gagliardi, L Willetts, A
Citation: L. Gagliardi et A. Willetts, A density functional study of plutonyl trifluoroacetone complexes in the gas phase and in solution, MOLEC PHYS, 98(21), 2000, pp. 1803-1809
Stereoselective oxidation of sulfides by cloned naphthalene dioxygenase
Authors: Kerridge, A Willetts, A Holland, H
Citation: A. Kerridge et al., Stereoselective oxidation of sulfides by cloned naphthalene dioxygenase, J MOL CAT B, 6(1-2), 1999, pp. 59-65
Hydration of UO22+ and PuO22+
Authors: Spencer, S Gagliardi, L Handy, NC Ioannou, AG Skylaris, CK Willetts, A Simper, AM
Citation: S. Spencer et al., Hydration of UO22+ and PuO22+, J PHYS CH A, 103(12), 1999, pp. 1831-1837
Biotransformation of organic sulfides. Part 11. Preparation of functionalised phenyl propyl sulfoxides using Helminthosporium species and Mortierellaisabellina
Authors: Holland, HL Gu, JX Kerridge, A Willetts, A
Citation: Hl. Holland et al., Biotransformation of organic sulfides. Part 11. Preparation of functionalised phenyl propyl sulfoxides using Helminthosporium species and Mortierellaisabellina, BIOCATAL B, 17(4), 1999, pp. 305-317
Characterization and partial purification of an enantioselective arylacetonitrilase from Pseudomonas fluorescens DSM 7155
Authors: Layh, N Parratt, J Willetts, A
Citation: N. Layh et al., Characterization and partial purification of an enantioselective arylacetonitrilase from Pseudomonas fluorescens DSM 7155, J MOL CAT B, 5(5-6), 1998, pp. 467-474
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