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## Ab initio A scaled quantum mechanical force field and vibrational analysis for the gamma glycine crystal polymorph: Hydrogen bond stretching modes observed 101 5-Hydroxycyclooctanone -hemiacetal rearrangement: ab initio mechanistic study 139 Direct DFT dynamics study of the addition reaction CF 2 1⁄4 CHF þ H ! product 147 Ab initio calculations Torsional profiles of protonated and metal-coordinated 2,2 0bipyridine 133 Ab initio method Molecular structures of 2,3-diaza-1,3-butadiene and 2,3-diphospha-1,3-butadiene: ab initio and DFT calculations 185 Ab intio calculations Theoretical study of the vibrational spectra of polyethylenimine and polypropylenimine 83 Acenes Cyclacenes 1 Ag -benzotriazole complex SERS of benzotriazole on Ag colloid: surface structure characterization using the DFT approach 127 AIM 5-Hydroxycyclooctanone -hemiacetal rearrangement: ab initio mechanistic study 139 Alkylcyclohexanes On simple, accurate calculations of atomic charges, bond properties and molecular energies. V. Conformational features of alkylcyclohexanes and related polycyclic hydrocarbons 175 Amino acids Intra-molecular dihydrogen bond in the amino acid 155 Association A computational study o

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Publisher

Elsevier Science; Elsevier ; Elsevier BV (ISSN 0166-1280)

Published

2004

Field

Chemistry (Physical Sciences)