Evaluation of the performance of the HCTH exchange-correlation functional using a benchmark of sulfur compounds von ALTMANN, J. A, HANDY, N. C

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A study of sulphur-containing molecules using Hartree-Fock, MP2 and DFT (hybrid) methodologies von ALTMANN, By JULIANNA A., INGAMELLS, NICHOLAS C. HANDY and VICTORIA E.

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Intramolecular ligand exchange in phosphoranes. A comparison of Berry pseudorotation and turnstile rotation von Altmann, Julianna A, Yates, Keith, Csizmadia, I. G

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Ab initio study of methylcarbene and the stereochemistry of its rearrangement to ethylene von Altmann, Julianna A, Csizmadia, Imre G, Yates, Keith

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Application of the principle of least motion to organic reactions. 4. More complex molecular rearrangements von Altmann, Julianna A, Tee, O. S, Yates, Keith

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Stereochemistry of carbene rearrangements. Correlation of ab initio molecular orbitals as an aid to the investigation of the electron redistribution mechanism von Altmann, Julianna A., Csizmadia, Imre G., Yates, Keith

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Application of the principle of least motion to organic reactions. III. Eliminations, enolizations, and homoenolizations von Tee, Oswald S, Altmann, Julianna A, Yates, Keith

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A theoretical study concerning mechanisms of the molecular rearrangement of carbonyl compounds to oxacarbenes in the lowest triplet state von Altmann, Julianna A, Csizmadia, I. G, Robb, Michael A, Yates, Keith, Yates, Peter

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A study of the performance of numerical basis sets in DFT calculations on sulfur-containing molecules von Altmann, Julianna A., Handy, Nicholas C., Ingamells, Victoria E.

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A theoretical investigation of the dynamics of energy trapping in a two-dimensional model of the photosynthetic unit von Altmann, Julianna A., Beddard, Godfrey S., Porter, George

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An a b   i n i t i o study of the rearrangement of carbonyl compounds to oxacarbenes von Altmann, Julianna A., Csizmadia, I. G., Yates, Keith, Yates, Peter

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An ab initio SCF-MO study of the relative stability of carbonyl imines (R 2CO—NR) von Altmann, Julianna A., Rzepa, Henry S.

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