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Nandini, G and Sathyanarayana, DN (2002) Ab initio studies of solvent effect on conformational equilibria and vibrational spectra of dipropionamide. In: Journal of Molecular Structure (Theochem), 589 . pp. 171-181.

Sengupta, Debasis and Chandra, AK (1999) Structure and stability of Li2F. In: Journal of Molecular Structure (Theochem), 492 (1-3). pp. 29-33.

Venkateswarlu, Divi and Lyngdoh, Duncan RH (1997) Deglycosylation of alkylated nucleosides: a molecular orbital study. In: Journal of Molecular Structure (Theochem), 418 (1). pp. 49-57.

Venkateswarlu, Divi and Lyngdoh, Duncan RH (1997) Mutagenic significance of proton acidities in methylated guanine and thymine bases and deoxynucleosides: A theoretical study. In: Journal of Molecular Structure (Theochem), 393 . pp. 151-161.

Parthiban, S and Raghunandan, BN and Sumathi, R (1996) Structures, energies and vibrational frequencies of dinitrogen pentoxide. In: Journal of Molecular Structure (Theochem), 367 . pp. 111-118.

Chakrabarti, Aparna and Anusooya, Y and Ramasesha, S (1996) Correlated electronic states of C-60 fragments. In: Journal of Molecular Structure (Theochem), 361 (1-3). 181-190 .

Gayathri, N and Bagchi, B (1996) Non-Marcus energy gap dependence of electron transfer rate in contact ion pairs. Novel interplay between relaxation and reaction in solution. In: Journal of Molecular Structure (Theochem), 361 (1-3). 117-122 .

Rao, Sreedhara V and Sengupta, Debasis and Chandra, AK (1996) Role of free valences and spin densities on the migrating atom in location of saddle points in radical-exchange reactions. In: Journal of Molecular Structure (Theochem), 361 (1-3). pp. 151-160.

Thomas, WJO and Rao, CNR (1996) Special issue: Theoretical chemistry in India - Preface. In: Journal of Molecular Structure (Theochem), 361 . R11-R11.

Nandi, Nilashis (1995) Application of scaled particle theory to alkyl-aryl surfactants: a two zone model of micellar core. In: Journal of Molecular Structure (Theochem), 332 (3). pp. 301-311.

Sumathi, R and Chandra, AK (1993) Conformational Studies of Some Alpha-substituted Acetones CH3COCH2XCH3 Where X=CH2, O Or S And Phenacyl Sulfide. In: Journal of Molecular Structure (Theochem), 99 (1). pp. 49-58.

Mohankrishnan, P (1987) A Penney-Dirac bond order study of the geminal proton-carbon-13 coupling constants in unsaturated systems. In: Journal of Molecular Structure (Theochem), 149 (3-4). pp. 177-184.

Kulkarni, GV and Chandra, Asish K (1987) Ab initio studies of ammonia complexes $NH_3 ..X_2$. In: Journal of Molecular Structure (Theochem), 38 (3-4). pp. 357-362.

Singh, U Chandra and Basu, PK and Rao, CNR (1982) Lone-pair interactionsnext term in previous termmolecules. In: Journal of Molecular Structure (Theochem), 87 (2). pp. 125-132.

Basu, PK and Chandra Singh, U and Tantry, KN and Ramamurthy, V and Rao, CNR (1981) Non-bonded interactions in 2,2,4,4-tetramethyl-1,3-cyclobutanedithione and 2,2,4,4-tetramethyl-3-thio-1,3-cyclobutanedione. In: Journal of Molecular Structure (Theochem), 76 (3). pp. 237-250.