biblio

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2005
S. Pal and Sophy, K. B., “Density functional response approach for electric properties of molecules”, in International Conference on Computational Methods in Sciences and Engineering (ICCMSE 2005), Corinth, Greece, 2005, vol. 3, pp. 142-151.
S. Pal, “Reactivity descriptors: conceptual and computational developments”, in International Conference on Computational Methods in Sciences and Engineering (ICCMSE 2005), Corinth, Greece, 2005, vol. 4A-4B, pp. 1172-1174.
2006
S. Pal, Sajeev, Y., and Vaval, N., “Analytically continued fock space multi-reference coupled-cluster theory: application to the shape resonance”, Chemical Physics, vol. 329, no. 1-3, pp. 283-289, 2006.
P. Uday Manohar, Vaval, N., and Pal, S., “Constrained variational response to Fock-space multi-reference coupled-cluster theory: Some pilot applications”, Journal of Molecular Structure-Theochem, vol. 768, no. 1-3, pp. 91-96, 2006.
A. Tanwar, Bagchi, B., and Pal, S., “Interaction induced shifts in O-H stretching frequency of water in halide-ion water clusters: a microscopic approach with a bond descriptor”, Journal of Chemical Physics, vol. 125, no. 21, p. Article No. 214304, 2006.
A. Tanwar, Pal, S., Roy, D. Ranjan, and Chattaraj, P. Kumar, “Minimum magnetizability principle”, Journal of Chemical Physics, vol. 125, no. 5, p. Article No. 056101, 2006.
G. Fischer, Goursot, A., Coq, B., Delahay, G., and Pal, S., “Theoretical study of N2O reduction by CO in Fe-BEA zeolite”, Chemphyschem, vol. 7, no. 8, pp. 1795-1801, 2006.
2007
P. Uday Manohar and Pal, S., “Constrained variational response to fock-space multi-reference coupled-cluster theory: formulation for excited-state electronic structure calculations and some pilot applications”, in Computational Methods in Science and Engineering Vol 1: Theory and Computation: Old Problems and New Challenges, 2 Huntington Quadrangle, Ste 1no1, Melville, NY 11747-4501 USA, 2007, vol. 963, pp. 337-344.
K. B. Sophy, Calaminici, P., and Pal, S., “Density functional static dipole polarizability and first-hyperpolarizability calculations of Na-n (n=2, 4, 6, 8) clusters using an approximate CPKS method and its comparison with MP2 calculations”, Journal of Chemical Theory and Computation, vol. 3, no. 3, pp. 716-727, 2007.
N. Gupta, Garg, R., Shah, K. Kr., Tanwar, A., and Pal, S., “Deprotonation of 1,2-dialkylpyridinium ions: a DFT study of reactivity and site selectivity”, Journal of Physical Chemistry A, vol. 111, no. 36, pp. 8823-8828, 2007.
P. Uday Manohar and Pal, S., “Dipole moments and polarizabilities of some small radicals using constrained variational response to fock-space multi-reference coupled-cluster theory”, Chemical Physics Letters, vol. 438, no. 4-6, pp. 321-325, 2007.