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Satpati, Priyadarshi and Sebastian, KL (2007) Tunneling of three borons in a $B_{12}$ cluster. In: Journal of Molecular Structure: THEOCHEM, 823 (1-3). pp. 74-77.
Prasad, Dasari LVK and Jemmis, Eluvathingal D (2006) Boron and $MgB_2$ analogs of fullerenes and carbon nanotubes: A density functional theory study. In: Journal of Molecular Structure: THEOCHEM, 771 (1-3). pp. 111-115.
Das, Bidisa and Sebastian, KL and Samuelson, AG (2005) $(QCO)^{+}$ as the model for bonding in non-classical carbonyls: a force approach study. In: Journal of Molecular Structure: THEOCHEM, 130 (1-3). pp. 69-83.
Nandini, G and Sathyanarayana, DN (2003) Molecular conformation, vibrational spectra and solvent effect studies on glycyl-L-alanine zwitterion by ab initio method. In: Journal of Molecular Structure: THEOCHEM, 638 (1-3). pp. 79-90.
Nandini, G and Sathyanarayana, DN (2002) Ab initio studies on geometry and vibrational spectra of N-methyl formamide and N-methylacetamide. In: Journal of Molecular Structure: THEOCHEM, 579 (1-3). pp. 1-9.
Kuruvilla, Pius and Monika, Jain and Jayaraman, Chandrashekar (1996) Ab initio study of conjugative and negative hyperconjugative interactions in disubstituted radicals. In: Journal of Molecular Structure: THEOCHEM, 361 (1-3). 191- 203.
Hare, JP and Kroto, HW and Taylor, R (1996) Preparation and UV/visible spectra of fullerenes $C_{60}$ and $C_{70}$. In: Journal of Molecular Structure: THEOCHEM, 361 (1-3). 181-1 90.
Ganeshsrinivas, E and Sathyanarayana, DN and Machida, K and Miwa, Y (1996) Simulation of the infrared spectra of acetamide by an extended molecular mechanics method. In: Journal of Molecular Structure: THEOCHEM, 361 (1-3). 217- 227.
Sen, Rahul and Sumathy, R and Rao, CNR (1996) An investigation of the hydrogenation of aromatic hydrocarbons to yield saturated cycloalkanes: relevance to graphite-diamond transformation. In: Journal of Molecular Structure: THEOCHEM, 361 (1-3). pp. 211-216.
Mohandas, P and Shivagla, MC and Singh, Surjit and Chandrasekhar, J (1993) Ab initio molecular orbital calculations on ion-molecule and ion pair-molecule complexes of the water-lithium cyanide system. In: Journal of Molecular Structure: THEOCHEM, 284 (1-2). 147-156 .
Rathna, A and Chandrasekhar, Jayaraman (1991) MNDO study of coupled strained hydrocarbons: Additivity of exocyclic C---C bond contraction induced by different ring systems. In: Journal of Molecular Structure: THEOCHEM, 74 . 249 -258.
Chandra, AK (1989) Excited-state structures of molecules with nearby electronic states. In: Journal of Molecular Structure: THEOCHEM, 202 . pp. 249-263.
Pradeep, T and Rao, CNR (1989) Electronic structures of electron donor-acceptor complexes: results from ultraviolet photoelectron spectroscopy and molecular orbital calculations. In: Journal of Molecular Structure: THEOCHEM, 200 . pp. 339-352.
