A note on a non-empirical molecular orbital study of some cytosine and thymine tautomers John D. GoddardPaul G. MezeyImre G. Csizmadia OriginalPaper Pages: 1 - 6
First and second-order properties of charge-localized and Frost-localized orbitals A. Terry AmosRaymond J. CrispinRichard A. Smith OriginalPaper Pages: 7 - 16
An SCF-MO study of the electronic structure of the [LiNH3] cation and related molecules Alan HinchliffeJ. Charles Dobson OriginalPaper Pages: 17 - 24
Quantum chemical study of the geometries and stabilities of the two valence-tautomers of C2H2F+ Imre G. CsizmadiaVittorio LucchiniGiorgio Modena OriginalPaper Pages: 51 - 59
Molecular orbital calculations of the chemisorption and diffusion of oxygen and water on a graphite substrate Michael R. Hayns OriginalPaper Pages: 61 - 74
The influence of vibronic interactions on the chiroptical spectra of dissymmetric pseudo tetragonal metal complexes Frederick S. RichardsonGary HilmesJacqueline J. Jenkins OriginalPaper Pages: 75 - 91
The convergence properties of direct energy minimisation with respect to linear coefficients in the MC-LCAO-MO-SCF approach B. T. Sutcliffe OriginalPaper Pages: 93 - 102
Calculations of the pseudopotential for the excess electron in water and methane Shingo IshimaruKenichi FukuiHiroshi Kato OriginalPaper Pages: 103 - 110