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T. Sengupta and Pal, S., “Radical attached aluminum nanoclusters: an alternative way of cluster stabilization”, Physical Chemistry Chemical Physics, vol. 18, no. 31, pp. 21746-21759, 2016.
D. Manzoor and Pal, S., “Reactivity and catalytic activity of hydrogen atom chemisorbed silver clusters”, Journal of Physical Chemistry A, vol. 119, no. 24, pp. 6162-6170, 2015.
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.
K. Talukdar, Nayak, M. K., Vaval, N., and Pal, S., “Relativistic coupled-cluster investigation of parity (P) and time-reversal (T) symmetry violations in HgF”, Journal of Chemical Physics, vol. 150, no. 8, 2019.
K. Talukdar, Nayak, M. K., Vaval, N., and Pal, S., “Relativistic coupled-cluster study of BaF in search of CP violation”, Journal of Physics B-Atomic Molecular and Optical Physics, vol. 53, no. 13, p. 135102, 2020.
S. Sasmal, Pathak, H., Nayak, M. K., Vaval, N., and Pal, S., “Relativistic coupled-cluster study of RaF as a candidate for the parity- and time-reversal-violating interaction”, Physical Review A, vol. 93, no. 6, p. 062506, 2016.
K. Talukdar, Buragohain, H., Nayak, M. K. K., Vaval, N., and Pal, S., “Relativistic coupled-cluster study of SrF for low-energy precision tests of fundamental physics”, Theoretical Chemistry Accounts, vol. 142, no. 2, p. 15, 2023.
H. Pathak, Sasmal, S., Talukdar, K., Nayak, M. K., Veval, N., and Pal, S., “Relativistic double-ionization equation-of-motion coupled-cluster method: application to low-lying doubly ionized states”, Journal of Chemical Physics, vol. 152, no. 10, p. 104302, 2020.
H. Pathak, Sahoo, B. K., Sengupta, T., Das, B. P., Vaval, N., and Pal, S., “Relativistic equation-of-motion coupled-cluster investigation of the trends of single and double ionization potentials in the He and Be isoelectronic systems”, Journal of Physics B-Atomic Molecular and Optical Physics, vol. 48, no. 11, p. 115009, 2015.
H. Pathak, Sahoo, B. K., Das, B. P., Vaval, N., and Pal, S., “Relativistic equation-of-motion coupled-cluster method: application to closed-shell atomic systems”, Physical Review Applied, vol. 89, no. 4, p. 042510, 2014.
H. Pathak, Ghosh, A., Sahoo, B. K., Das, B. P., Vaval, N., and Pal, S., “Relativistic equation-of-motion coupled-cluster method for the double-ionization potentials of closed-shell atoms”, Physical Review A, vol. 90, no. 1, p. Article No. 010501, 2014.
H. Pathak, Sasmal, S., Nayak, M. K., Vaval, N., and Pal, S., “Relativistic equation-of-motion coupled-cluster method for the electron attachment problem”, Computational and Theoretical Chemistry, vol. 1076, pp. 94-100, 2016.
H. Pathak, Sasmal, S., Nayak, M. K., Vaval, N., and Pal, S., “Relativistic equation-of-motion coupled-cluster method for the ionization problem: application to molecules”, Physical Review A, vol. 90, no. 6, p. Article No. 062501, 2014.
S. Sasmal, Pathak, H., Nayak, M. K., Vaval, N., and Pal, S., “Relativistic extended coupled cluster method for magnetic hyperfine structure constant”, Physical Review A, vol. 91, no. 2, p. Article No. 022512, 2015.
M. Das, Sahoo, B. K., and Pal, S., “Relativistic spectroscopy of plasma-embedded Li-like systems with screening effects in two-body Debye potentials”, Journal of Physics B-Atomic Molecular and Optical Physics, vol. 47, no. 17, p. 175701, 2014.
I. Jana, Basumallick, S., Pal, S., and Vaval, N., “Resonance study: effect of partial triples excitation using complex absorbing potential-based Fock-space multi-reference coupled cluster”, International Journal of Quantum Chemistry, vol. 121, no. 17, p. e26738, 2021.
K. Talukdar, Nayak, M. K., Vaval, N., and Pal, S., “Role of electron correlation in the P, T-odd effects of CdH: a relativistic coupled-cluster investigation”, Physical Review A, vol. 101, no. 3, p. 032505, 2020.
B. S. Kulkarni, Mishra, D., and Pal, S., “Role of substituents on the reactivity and electron density profile of diimine ligands: a density functional theory based study”, Journal of Chemical Sciences, vol. 125, no. 5, pp. 1247-1258, 2013.
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M. Dixit, Maark, T. Adit, Ghatak, K., Ahuja, R., and Pal, S., “Scandium-decorated MOF-5 as potential candidates for room-temperature hydrogen storage: a solution for the clustering problem in MOFs”, Journal of Physical Chemistry C, vol. 116, no. 33, pp. 17336-17342, 2012.
S. Sasmal, Pathak, H., Nayak, M. K., Vaval, N., and Pal, S., “Search for parity and time reversal violating effects in HgH: relativistic coupled-cluster study”, Journal of Chemical Physics, vol. 144, no. 12, p. Article No. 124307, 2016.
S. Pal, Vaval, N., and Sajeev, Y., “Shape resonance in electron molecule scattering using coupled cluster method”, Indian Journal of Physics and Proceedings of the Indian Association for the Cultivation of Science, vol. 81, no. 10, pp. 1061-1067, 2007.
S. Basumallick, Bhattacharya, S., Jana, I., Vaval, N., and Pal, S., “Shape resonance of sulphur dioxide anion excited states using the CAP-CIP-FSMRCCSD method”, Molecular Physics, vol. 118, no. 16, 2020.
B. S. Kulkarni, Krishnamurty, S., and Pal, S., “Size- and shape-sensitive reactivity behavior of Al-n(n=2-5, 13, 30, and 100) clusters toward the N-2 molecule: a first-principles investigation”, Journal of Physical Chemistry C, vol. 115, no. 30, pp. 14615-14623, 2011.
P. Uday Manohar, Shamasundar, K. R., Bag, A., Vaval, N., and Pal, S., “On some aspects of fock-space multi-reference coupled-cluster singles and doubles energies and optical properties”, Recent progress in coupled cluster methods: theory and applications, vol. 11. Springer, Netherlands, pp. 375-393, 2010.
B. Samanta, Sengupta, T., and Pal, S., “Specificity of amino acid-aluminum cluster interaction and subsequent oxygen activation by the above complex”, Journal of Physical Chemistry C , vol. 122, no. 49, pp. 28310-28323, 2018.
S. K. Singh, Kumar, D., Dhavale, V. M., Pal, S., and Kurungot, S., “Strategic Preparation of Efficient and Durable NiCo Alloy Supported N-Doped Porous Graphene as an Oxygen Evolution Electrocatalyst: A Theoretical and Experimental Investigation”, Advanced Materials Interfaces, vol. 3, no. 20, p. 1600532, 2016.
A. Kumar Dutta, Dar, M., Vaval, N., and Pal, S., “Structure, stability, and properties of the trans peroxo nitrate radical: the importance of nondynamic correlation”, Journal of Physical Chemistry A, vol. 118, no. 8, pp. 1350-1362, 2014.
A. Ghosh, Pal, S., and Vaval, N., “Study of interatomic coulombic decay of Ne(H2O)(n) (n=1,3) clusters using equation-of-motion coupled-cluster method”, Journal of Chemical Physics, vol. 139, no. 6, p. Article No. 064112, 2013.
S. Banik, Pal, S., and M. Prasad, D., “Study of molecular vibration by coupled cluster method: bosonic approach”, in Proceedings of the International Conference of Computational Methods in Sciences and Engineering 2010 (ICCMSE-2010), 2 Huntington Quadrangle, STE 1NO1, Melville, NY 11747-4501 USA, 2015, vol. 1642, pp. 227-230.
A. S. Karne, Vaval, N., Pal, S., Vasquez-Perez, J. M., Koester, A. M., and Calaminici, P., “Systematic comparison of DFT and CCSD dipole moments, polarizabilities and hyperpolarizabilities (vol 635, pg 168, 2015)”, Chemical Physics Letters, vol. 636, pp. 228-229, 2015.
A. S. Karne, Vaval, N., Pal, S., Vasquez-Perez, J. M., Koester, A. M., and Calaminici, P., “Systematic comparison of DFT and CCSD dipole moments, polarizabilities and hyperpolarizabilities”, Chemical Physics Letters, vol. 635, pp. 168-173, 2015.
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S. V. Shedge, Pal, S., and Koester, A. M., “Theoretical study of frequency and temperature dependence of dipole-quadrupole polarizability of P-4 and adamantane”, Chemical Physics Letters, vol. 552, pp. 146-150, 2012.
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.
T. Sengupta, Das, S., and Pal, S., “Transition metal doped aluminum clusters: an account of spin”, Journal of Physical Chemistry C, vol. 120, no. 18, pp. 10027-10040, 2016.
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D. Mishra, Pal, S., and Krishnamurty, S., “Understanding the molecular conformations of Na-dimyristoylphosphatidylglycerol (DMPG) using DFT-based method”, Molecular Simulation, vol. 37, no. 11, pp. 953-963, 2011.
D. Mishra, Das, S., Krishnamurthy, S., and Pal, S., “Understanding the orientation of water molecules around the phosphate and attached functional groups in a phospholipid molecule: a DFT-based study”, Molecular Simulation, vol. 39, no. 12, pp. 937-955, 2013.
H. Sekhar De, Krishnamurty, S., and Pal, S., “Understanding the reactivity properties of Au-n (6 <= n <= 13) clusters using density functional theory based reactivity descriptors”, Journal of Physical Chemistry C, vol. 114, no. 14, pp. 6690-6703, 2010.
S. Das, Pal, S., and Krishnamurty, S., “Understanding the site selectivity in small-sized neutral and charged AI(n) (4 <= n <= 7) clusters using density functional theory based reactivity descriptors: a validation study on water molecule adsorption”, Journal of Physical Chemistry A, vol. 117, no. 36, pp. 8691-8702, 2013.
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S. V. Shedge, Pal, S., and Koester, A. M., “Validation and application of auxiliary density perturbation theory and non-iterative approximation to coupled-perturbed Kohn-Sham approach for calculation of dipole-quadrupole polarizability”, Chemical Physics Letters, vol. 510, no. 4-6, pp. 185-190, 2011.
S. Banik, Pal, S., and M. Prasad, D., “Vibrational multi-reference coupled cluster theory in bosonic representation”, Journal of Chemical Physics, vol. 137, no. 11, p. 114108, 2012.

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