25. Structures, energetics, relative stabilities and out-of-plane distortivities of skeletally disubstituted benzenes, (CH)4X2 (X= N, P, C-, Si-, O+ and S+): An ab initio and DFT study. U. D. Priyakumar and G. N. Sastry, J. Am. Chem. Soc., 2000, 122, 11173-11181.
24. Effect of substitution on the curvature and bowl-to-bowl inversion barrier of bucky-bowls. Study of mono-substituted corannulenes (C19XH10, X = B-, N+, P+ and Si). G. N. Sastry, H. S. P. Rao, P. Bednarek and U. D. Priyakumar, Chem. Commun., 2000, 843-844.
23. The Radical cation of syn-tricyclooctadiene and its rearrangement products, T. Bally, S. Bernhard, S. Matzinger, J.-L. Roulin, G. N. Sastry, L. Truttman, Z. Zhu, A. Marcinek, J. Adamus, R. Kaminski, J. Gebicki, F. Williams, G.-F. Chen, M. P. Fulscher, Chem. Eur. J., 2000, 6, 858-868.
22. Structure, stability and reactivity parameters of (CH)8 isomers and their cation and anion radical counterparts: A Theoretical Study, U. D. Priyakumar and G.N. Sastry, Indian J. Chem., 2000, 32A, 92-99. (Special issue on contemporary theoretical Chemistry in India).
21. Ring-Opening reaction of cyclobutene radical cation: Effect of solvent on competing pathways. V. Barone, N. Rega, T. Bally, and G. N. Sastry, J. Phys. Chem. A, 1999, 103, 217-219.
20. The C4H6+. potential energy surface. 2. The reaction of ethylene radical cation with acetylene. V. Hrouda, P. Carsky, M. Ingr, Z. Chval, G. N. Sastry and T. Bally, J. Phys. Chem. A, 1998, 102, 9297-9307.
19. The C4H6+. potential energy surface. 1. The ring-opening reaction of cyclobutene radical cation and related rearrangements, G. N. Sastry, T. Bally, V. Hrouda and P. Carsky, J. Am. Chem. Soc., 1998, 120, 9323-9334.
18. Mechanistic crossover induced by steric hindrance: A theoretical study of electron transfer and substitution mechanisms of cyanoformaldehyde anion radical and alkyl halides. G. N. Sastry and S. Shaik, J. Am. Chem. Soc., 1998, 120, 2131-2145.
17. Incorrect dissociation behavior of radical ions in density functional calculations. T. Bally and G. N. Sastry, J. Phys. Chem. A, 1997, 101, 7923 -7925.
16. Dissociative electron transfer, substitution and borderline mechanisms in reactions of ketyl radical anions. Differences and difficulties in their reaction paths, S. Shaik, D. Danovich, G. N. Sastry, P. Y. Ayala and H. B. Schlegel, J. Am. Chem. Soc., 1997, 119, 9237-9245.
15. Molecular electrostatic potential topographical studies on the structural motifs of C60. E. D. Jemmis, G. Subramanian, G. N. Sastry, G. Mehta, R. N. Shirsat, and S. R. Gadre, J. Chem. Soc., Perkin Trans.,2, 1996,2343-2346.
14. Structured electron transfer transition state. Valence bond configuration mixing analysis and ab initio calculations of the reactions of formaldehyde radical anion with methyl chloride., G. N. Sastry and S. Shaik, J. Phys. Chem., 1996, 100, 12241-12252.
13. Towards the definition of the maximum allowable tightness of an electron transfer transition state in the reactions of anion radical anions and alkyl halides, G. N. Sastry, D. Danovich, and S. Shaik, Angew. Chem. Int. Ed. Engl., 1996, 35, 1098-1100.