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.

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.

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.

I.  Heidari, Pal, S., Pujari, B. S., and Kanhere, D. G., ?Electronic structure of spherical quantum dots using coupled cluster method?, Journal of Chemical Physics, vol. 127, no. 11, p. 114708, 2007.

R.  Kar, Chandrakumar, K. R. S., and Pal, S., ?Influence of electric field on the global and local reactivity descriptors: reactivity and stability of weakly bonded complexes?, Journal of Physical Chemistry A, vol. 111, no. 2, pp. 375-383, 2007.

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.  Banik, Pal, S., and M. Prasad, D., ?Calculation of vibrational energy of molecule using coupled cluster linear response theory in bosonic representation: convergence studies?, Journal of Chemical Physics, vol. 129, no. 13, p. 134111, 2008.

S.  Shetty, Kulkarni, B. S., Kanhere, D. G., Goursot, A., and Pal, S., ?Comparative study of structural, acidic and hydrophilic properties of Sn-BEA with Ti-BEA using periodic density functional theory?, Journal of Physical Chemistry B, vol. 112, no. 9, pp. 2573-2579, 2008.

T.  Kelkar, Pal, S., and Kanhere, D. G., ?Density functional investigations of electronics structure and dehydrogenation reactions of Al- and Si-substituted magnesium hydride?, ChemPhysChem , vol. 9, no. 6, pp. 928-934, 2008.

R.  Kar and Pal, S., ?Electric field response of molecular reactivity descriptors: a case study?, Theoretical Chemistry Accounts, vol. 120, no. 4-6, pp. 375-383, 2008.

T.  Kelkar, Kanhere, D. G., and Pal, S., ?First principles calculations of thermal, equations of state and thermodynamical properties of MgH2 at finite temperatures?, Computational Materials Science, vol. 42, no. 3, pp. 510-516, 2008.

K. B.  Sophy, Shedge, S. V., and Pal, S., ?Noniterative density functional response approach: application to nonlinear optical properties of p-nitroaniline and its methyl-substituted derivatives?, Journal of Physical Chemistry A, vol. 112, no. 44, pp. 11266-11272, 2008.

P.  Ganguly, Kulkarni, B. S., and Pal, S., ?Bond length variations: electron number profiles and transferable atomic sizes?, Journal of Molecular Structure, vol. 936, no. 1-3, pp. 1-8, 2009.

T.  Kelkar and Pal, S., ?Computational study of electronic structure, thermodynamics and kinetics of hydrogen desorption from Al- and Si-doped alpha-, gamma-, and beta-MgH2?, Journal of Materials Chemistry, vol. 19, no. 25, pp. 4348-4355, 2009.

H. Sekhar De, Krishnamurty, S., and Pal, S., ?Density functional investigation of relativistic effects on the structure and reactivity of tetrahedral gold clusters?, Journal of Physical Chemistry C, vol. 113, no. 17, pp. 7101-7106, 2009.

A.  Bag, Manohar, P. Uday, Vaval, N., and Pal, S., ?First- and second-order electrical properties computed at the FSMRCCSD level for excited states of closed-shell molecules using the constrained-variational approach?, Journal of Chemical Physics, vol. 131, no. 2, p. 024102, 2009.

E.  Eliav, Borschevsky, A., Shamasundar, K. R., Pal, S., and Kaldor, U., ?Intermediate hamiltonian hilbert space coupled cluster method: theory and pilot application?, International Journal of Quantum Chemistry, vol. 109, no. 13, pp. 2909-2915, 2009.

D.  Mishra and Pal, S., ?Ionization potential and structure relaxation of adenine, thymine, guanine and cytosine bases and their base pairs: a quantification of reactive sites?, Journal of Molecular Structure-Theochem, vol. 902, no. 1-3, pp. 96-102, 2009.

L.  Ravichandran, Vaval, N., and Pal, S., ?Magnetizability of doublet radicals using fock space multi-reference coupled cluster method?, International Journal of Quantum Chemistry, vol. 109, no. 10, pp. 2191-2198, 2009.

S.  Banik, Pal, S., and M. Prasad, D., ?Calculation of dipole transition matrix elements and expectation values by vibrational coupled cluster method?, Journal of Chemical Theory and Computation, vol. 6, no. 10, pp. 3198-3204, 2010.

S.  Saha, Roy, R. Kinkar, and Pal, S., ?CDASE-A reliable scheme to explain the reactivity sequence between Diels-Alder pairs?, Physical Chemistry Chemical Physics, vol. 12, no. 32, pp. 9328-9338, 2010.

S. V.  Shedge, Carmona-Espindola, J., Pal, S., and Koster, A. M., ?Comparison of the auxiliary density perturbation theory and the noniterative approximation to the coupled perturbed kohn-sham method: case study of the polarizabilities of disubstituted azoarene molecules?, Journal of Physical Chemistry A, vol. 114, no. 6, pp. 2357-2364, 2010.

R.  Kar and Pal, S., ?Effect of solvents having different dielectric constants on reactivity: a conceptual DFT approach?, International Journal of Quantum Chemistry, vol. 110, no. 9, pp. 1642-1647, 2010.

S.  Pal, ?Fock space multi-reference coupled-cluster method for energies and energy derivatives?, Molecular Physics, vol. 108, no. 21-23, p. PII 927961714, 2010.

B. S.  Kulkarni, Krishnamurty, S., and Pal, S., ?Influence of plane wave cut-off on structural and electronic properties in Sn-BEA and Ti-BEA zeolite water molecule interaction?, Chemical Physics Letters, vol. 484, no. 4-6, pp. 374-379, 2010.

T. Adit Maark and Pal, S., ?Model study of effect of M = Li+, Na+, Be2+, Mg2+, and Al3+ ion decoration on hydrogen adsorption of metal-organic framework-5?, International Journal of Hydrogen Energy, vol. 35, no. 23, pp. 12846-12857, 2010.

D.  Theis, Khait, Y. G., Pal, S., and Hoffmann, M. R., ?Molecular electric dipole moments using the GVVPT2 variant of multireference perturbation theory?, Chemical Physics Letters, vol. 487, no. 1-3, pp. 116-121, 2010.

B. S.  Kulkarni, Krishnamurty, S., and Pal, S., ?Probing lewis acidity and reactivity of Sn- and Ti-beta zeolite using industrially important moieties: a periodic density functional study?, Journal of Molecular Catalysis A-Chemical, vol. 329, no. 1-2, pp. 36-43, 2010.

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.

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.

M.  Dixit, Maark, T. Adit, and Pal, S., ?Ab initio and periodic DFT investigation of hydrogen storage on light metal-decorated MOF-5?, International Journal of Hydrogen Energy, vol. 36, no. 17, pp. 10816-10827, 2011.

L.  Ravichandran, Vaval, N., and Pal, S., ?Effect of triples to dipole moments in fock-space multireference coupled cluster method?, Journal of Chemical Theory and Computation, vol. 7, no. 4, pp. 876-883, 2011.

H. Sekhar De, Krishnamurty, S., Mishra, D., and Pal, S., ?Finite temperature behavior of gas phase neutral Au-n (3 <= n <= 10) clusters: a first principles investigation?, Journal of Physical Chemistry C, vol. 115, no. 35, pp. 17278-17285, 2011.

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.

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.

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. V.  Shedge, Joshi, S. P., and Pal, S., ?Behaviour of density functional theory for electric response properties at distorted geometries of molecules?, Theoretical Chemistry Accounts, vol. 131, no. 2, p. 1094, 2012.

S. S.  Kale, Kotmale, A. S., Dutta, A. Kumar, Pal, S., Rajamohanan, P. R., and Sanjayan, G. J., ?Conformational modulation of Ant-Pro oligomers using chirality alteration of proline residues?, Organic & Biomolecular Chemistry, vol. 10, no. 42, pp. 8426-8433, 2012.

A.  Ghosh, Gupta, J., Pal, S., and Vaval, N., ?Constrained variational approach for energy derivatives in Intermediate hamiltonian fock-space coupled-cluster theory?, Chemical Physics, vol. 401, pp. 45-49, 2012.

S.  Pal, ?Descriptors as probes for inter-molecular interactions and external perturbation?, in Applications of Density Functional Theory to Chemical Reactivity, vol. 149, M. V.  Putz and Mingos, D. M. P., Eds. 233 Spring Street, New York, NY 10013, United States: Springer, 2012, pp. 131-158.

A.  Ghosh, Vaval, N., and Pal, S., ?Equation-of-motion coupled-cluster method for the study of shape resonance?, Journal of Chemical Physics, vol. 136, no. 23, p. 234110, 2012.

S. P.  Joshi, Dutta, A. Kumar, Pal, S., and Vaval, N., ?Extended coupled cluster for Raman and infrared spectra of small molecules?, Chemical Physics, vol. 403, pp. 25-32, 2012.

H. Sekhar De, Krishnamurty, S., and Pal, S., ?First principle investigation on the thermal stability of a golden fullerene: a case study of Au-32?, Catalysis Today, vol. 198, no. 1, pp. 106-109, 2012.

L.  Ravichandran, Bhattacharya, D., Vaval, N., and Pal, S., ?Fock-space multi-reference coupled-cluster response with the effect of triples on dipole moment of ClO and SF radicals?, Journal of Chemical Sciences, vol. 124, no. 1, pp. 223-232, 2012.

G.  Priya, Kotmale, A. S., Gawade, R. L., Mishra, D., Pal, S., Puranik, V. G., Rajamohanan, P. R., and Sanjayan, G. J., ?Helical folding in heterogeneous foldamers without inter-residual backbone hydrogen-bonding?, Chemical Communications, vol. 48, no. 71, pp. 8922-8924, 2012.

A. Kumar Dutta, Vaval, N., and Pal, S., ?NOx catalyzed pathway of stratospheric ozone depletion: a coupled cluster investigation?, Journal of Chemical Theory and Computation, vol. 8, no. 6, pp. 1895-1901, 2012.

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. 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.

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.

A.  Ghosh, Karne, A. S., Pal, S., and Vaval, N., ?CAP/EOM-CCSD method for the study of potential curves of resonant states?, Physical Chemistry Chemical Physics, vol. 15, no. 41, pp. 17915-17921, 2013.

D.  Bhattacharya, Vaval, N., and Pal, S., ?Electronic transition dipole moments and dipole oscillator strengths within fock-space multi-reference coupled cluster framework: an efficient and novel approach?, Journal of Chemical Physics, vol. 138, no. 9, p. 094108, 2013.

J.  Gupta, Manohar, P. Uday, Ghosh, A., Vaval, N., and Pal, S., ?Extended coupled cluster through nth perturbation order for molecular response properties: a comparative study?, Chemical Physics, vol. 417, pp. 45-51, 2013.

S.  Bhattacharya, Vaval, N., and Pal, S., ?Fock space multireference coupled cluster theory: study of shape resonance?, International Journal of Quantum Chemistry, vol. 113, no. 12, pp. 1690-1695, 2013.

M.  Pandey, Chowdhury, P. Sarathi, Dutta, A. Kumar, Kumar, P., and Pal, S., ?Highly concise and practical route to clavaminols, sphinganine and (+)-spisulosine via indium mediated allylation of alpha-hydrazino aldehyde and a theoretical insight into the stereochemical aspects of the reaction?, RSC Advances, vol. 3, no. 35, pp. 15442-15448, 2013.

D.  Manzoor, Pal, S., and Krishnamurty, S., ?Influence of charge and ligand on the finite temperature behavior of gold clusters: a BOMD study on Au-6 cluster?, Journal of Physical Chemistry C, vol. 117, no. 40, pp. 20982-20990, 2013.

A.  Ghosh, Pal, S., and Vaval, N., ?Interatomic coulombic decay in (HF)n,(n=2-3) clusters using CAP/EOM-CCSD method?, Molecular Physics, vol. 112, no. 5-6, pp. 669-673, 2013.

J.  Gupta, Vaval, N., and Pal, S., ?Lagrange multiplier approach for excited state properties through intermediate hamiltonian formulation of fock space multireference coupled-cluster theory?, Journal of Chemical Physics, vol. 139, no. 7, p. 074108, 2013.

A. Kumar Dutta, Vaval, N., and Pal, S., ?Performance of the EOMIP-CCSD(2) method for determining the structure and properties of doublet radicals: a benchmark investigation?, Journal of Chemical Theory and Computation, vol. 9, no. 10, pp. 4313-4331, 2013.

A. Kumar Dutta, Pal, S., and Ghosh, D., ?Perturbative approximations to single and double spin flip equation of motion coupled cluster singles doubles methods?, Journal of Chemical Physics, vol. 139, no. 12, p. 124116, 2013.

I.  Heidari, Vaval, N., Pal, S., and Kanhere, D. G., ?Polarizability of few electron quantum dots: extended coupled-cluster response approach?, Chemical Physics Letters, vol. 555, pp. 263-267, 2013.

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.

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.

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.

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.

M. K.  Munshi, Gade, S. M., Mane, M. V., Mishra, D., Pal, S., Vanka, K., Rane, V. H., and Kelkar, A. A., ?1,8-Diazabicyclo[5.4.0]undec-7-ene (DBU): a highly efficient catalyst in glycerol carbonate synthesis?, Journal of Molecular Catalysis A-Chemical, vol. 391, pp. 144-149, 2014.

S.  Pal, ?Complex absorbing potential based coupled-cluster methods to metastable states?, in  248th National Meeting of the American-Chemical-Society (ACS), 1155 16th ST, NW, Washington, DC 20036 USA, 2014, vol. 248, p. Meeting Abstract: 504-COMP.

A.  Ghosh, Vaval, N., Pal, S., and Bartlett, R. J., ?Complex absorbing potential based equation-of-motion coupled cluster method for the potential energy curve of CO2- anion?, Journal of Chemical Physics, vol. 141, no. 16, p. Article No. 164113, 2014.

K.  Ghatak, Sengupta, T., Krishnamurty, S., and Pal, S., ?Computational investigation on the catalytic activity of Rh-6 and Rh4Ru2 clusters towards methanol activation?, Theoretical Chemistry Accounts , vol. 134, no. 1, p. 1597, 2014.

S.  Das, Pal, S., and Krishnamurty, S., ?Dinitrogen activation by silicon and phosphorus doped aluminum clusters?, Journal of Physical Chemistry C, vol. 118, no. 34, pp. 19869-19878, 2014.

D.  Manzoor, Krishnamurty, S., and Pal, S., ?Effect of silicon doping on the reactivity and catalytic activity of gold clusters?, Journal of Physical Chemistry C, vol. 118, no. 14, pp. 7501-7507, 2014.

D.  Bhattacharya, Vaval, N., and Pal, S., ?Electronic transition dipole moment: a semi-biorthogonal approach within valence universal coupled cluster framework?, International Journal of Quantum Chemistry, vol. 114, no. 18, pp. 1212-1219, 2014.

D.  Manzoor and Pal, S., ?Enhanced interaction of molecular oxygen with amino acid complexes of silver and gold clusters?, Indian Journal of Chemistry Section A-Inorganic Bio-Inorganic Physical Theoretical & Analytical Chemistry, vol. 53, no. 8-9, pp. 996-1000, 2014.

A. Kumar Dutta, Manohar, P. Uday, Vaval, N., and Pal, S., ?Ground state of naphthyl cation: singlet or triplet??, Journal of Chemical Physics, vol. 140, no. 11, p. 114312, 2014.

D.  Manzoor and Pal, S., ?Hydrogen atom chemisorbed gold clusters as highly active catalysts for oxygen activation and co oxidation?, Journal of Physical Chemistry C, vol. 118, no. 51, pp. 30057-30062, 2014.

A. Kumar Dutta, Gupta, J., Vaval, N., and Pal, S., ?Intermediate hamiltonian fock space multireference coupled cluster approach to core excitation spectra?, Journal of Chemical Theory and Computation, vol. 10, no. 9, pp. 3656-3668, 2014.

P.  Pandya, Agarwal, L. Kr, Gupta, N., and Pal, S., ?Molecular recognition pattern of cytotoxic alkaloid vinblastine with multiple targets?, Journal of Molecular Graphics & Modelling, vol. 54, pp. 1-9, 2014.

A. Kumar Dutta, Gupta, J., Pathak, H., Vaval, N., and Pal, S., ?Partitioned EOMEA-MBPT(2): an efficient N-5 scaling method for calculation of electron affinities?, Journal of Chemical Theory and Computation, vol. 10, no. 5, pp. 1923-1933, 2014.

V.  Sharma, Dixit, M., Satsangi, V. R., Dass, S., Pal, S., and Shrivastav, R., ?Photoelectrochemical splitting of water with nanocrystalline Zn1-xMnxO thin films: first-principle DFT computations supporting the systematic experimental endeavor?, International Journal of Hydrogen Energy, vol. 39, no. 8, pp. 3637-3648, 2014.

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 ionization problem: application to molecules?, Physical Review A, vol. 90, no. 6, p. Article No. 062501, 2014.

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.

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.

S.  Sasmal, Pathak, H., Nayak, M. K., Vaval, N., and Pal, S., ?Calculation of P,T-odd interaction constant of PbF using Z-vector method in the relativistic coupled-cluster framework?, Journal of Chemical Physics, vol. 143, no. 8, p. 084119, 2015.

M. S.  Khan, Pal, S., and Krupadam, R. J., ?Computational strategies for understanding the nature of interaction in dioxin imprinted nanoporous trappers?, Journal of Molecular Recognition, vol. 28, no. 7, pp. 427-437, 2015.

A. Kumar Dutta, Sengupta, T., Vaval, N., and Pal, S., ?Electron attachment to DNA and RNA nucleobases: an EOMCC investigation?, International Journal of Quantum Chemistry, vol. 115, no. 12, pp. 753-764, 2015.

A. Kumar Dutta, Vaval, N., and Pal, S., ?EOMIP-CCSD(2)*: an efficient method for the calculation of ionization potentials?, Journal of Chemical Theory and Computation, vol. 11, no. 6, pp. 2461-2472, 2015.

S.  Sasmal, Pathak, H., Nayak, M. K., Vaval, N., and Pal, S., ?Implementation of the Z-vector method in the relativistic-coupled-cluster framework to calculate first-order energy derivatives: Application to the SrF molecule?, Physical Review A, vol. 91, no. 3, p. 030503, 2015.

A.  Ghosh, Pal, S., and Vaval, N., ?Lifetime of inner-shell hole states of Ar (2p) and Kr (3d) using equation-of-motion coupled cluster method?, Journal of Chemical Physics, vol. 143, no. 2, p. Article No. 024305, 2015.

A. Kumar Dutta, Vaval, N., and Pal, S., ?New scheme for perturbative triples correction to (0,1) sector of Fock space multi-reference coupled cluster method: Theory, implementation, and examples?, Journal of Chemical Physics, vol. 142, no. 4, p. Article No. 044113, 2015.

T.  Sengupta, Das, S., and Pal, S., ?Oxidative addition of the C-I bond on aluminum nanoclusters?, Nanoscale, vol. 7, no. 28, pp. 12109-12125, 2015.

L.  Ravichandran, Vaval, N., and Pal, S., ?Partial triples excitation to the fock space multi-reference singles and doubles: dipole moment of doublet radicals?, 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. 223-226.

D.  Bhattacharya, Dutta, A. Kumar, Gupta, J., and Pal, S., ?Perturbative order analysis of the similarity transformed hamiltonian in fock-space coupled cluster theory: difference energy and electric response properties?, Molecular Physics, vol. 113, no. 13-14, pp. 2046-2060, 2015.

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.

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.

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.

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.

S.  Sasmal, Talukdar, K., Nayak, M. K., Vaval, N., and Pal, S., ?Calculation of hyperfine structure constants of small molecules using Z-vector method in the relativistic coupled-cluster framework?, Journal of Chemical Sciences, vol. 128, no. 10, pp. 1671-1675, 2016.

D.  Manzoor, Krishnamurty, S., and Pal, S., ?Contriving a catalytically active structure from an inert conformation: a density functionalinvestigation of Al, Hf, and Ge doping of Au-20 tetrahedral clusters?, Journal of Physical Chemistry C, vol. 120, no. 35, pp. 19636-19641, 2016.

S.  Das, Sengupta, T., Dutta, A. Kumar, and Pal, S., ?Electron detachment and subsequent structural changes of water clusters?, Journal of Physical Chemistry A, vol. 120, no. 7, pp. 1065-1073, 2016.

D.  Manzoor, Krishnamurty, S., and Pal, S., ?Endohedrally doped gold nanocages: efficient catalysts for O-2 activation and CO oxidation?, Physical Chemistry Chemical Physics, vol. 18, no. 10, pp. 7068-7074, 2016.

M.  Dixit, Major, D. Thomas, and Pal, S., ?Hydrogen adsorption in ZIF-7: A DFT and ab-initio molecular dynamics study?, Chemical Physics Letters, vol. 651, pp. 178-182, 2016.

V.  Sharma, Prasad, M., Jadkar, S., and Pal, S., ?Influence of carbon and phosphorus doping on electronic properties of ZnO?, Journal of Materials Science-Materials in Electronics, vol. 27, no. 12, pp. 12318-12322, 2016.

D.  Kumar, Pal, S., and Krishnamurty, S., ?N-2 activation on Al metal clusters: catalyzing role of BN-doped graphene support?, Physical Chemistry Chemical Physics, vol. 18, no. 40, pp. 27721-27727, 2016.

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.

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.

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.

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. 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.

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.

A.  Ghosh, Vaval, N., and Pal, S., ?Auger decay rates of core hole states using equation of motion coupled cluster method?, Chemical Physics, vol. 482  , pp. 160-164, 2017.

D.  Kumar, Krishnamurty, S., and Pal, S., ?Dissociative adsorption of molecular hydrogen on BN-doped graphene-supported aluminum clusters?, Journal of Physical Chemistry C, vol. 121, no. 47, pp. 26493-26498, 2017.

T.  Sengupta, Samanta, B., and Pal, S., ?Effect of ligand attachment on the C-I bond dissociation process on aluminum nanoclusters: a DFT investigation?, Journal of Physical Chemistry C, vol. 121, no. 32, pp. 17354-17364, 2017.

T.  Sengupta, Khan, M. S., and Pal, S., ?Mechanistic investigation of the carbon-iodine bond activation on the niobium-carbon cluster?, ACS Omega, vol. 2  , no. 9, pp. 5335-5347, 2017.

K.  Talukdar, Sasmal, S., Nayak, M. K., Vaval, N., and Pal, S., ?Correlation trends in the magnetic hyperfine structure of atoms: a relativistic coupled-cluster case study?, Physical Review A, vol. 98, no. 2, 2018.

D.  Kumar, Govindaraja, T., Krishnamurty, S., Kaliaperumal, S., and Pal, S., ?Dissociative chemisorption of hydrogen molecules on defective graphene-supported aluminium clusters: a computational study?, Physical Chemistry Chemical Physics , vol. 20, no. 41, pp. 26506-26512, 2018.

A. Kumar Dutta, Vaval, N., and Pal, S., ?Lower scaling approximation to EOM-CCSD: a critical assessment of the ionization problem?, International Journal of Quantum Chemistry, vol. 118, no. 14, p. e25594, 2018.

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.

B.  Samanta, Sengupta, T., and Pal, S., ?Aluminum cluster for CO and O-2 adsorption?, Journal of Molecular Modeling, vol. 25, no. 1, p. 2, 2019.

K.  Talukdar, Nayak, M. K., Vaval, N., and Pal, S., ?Nuclear parity- and time-reversal-symmetry violation in the (HgH)-Hg-201 molecule?, Physical Review A, vol. 99, no. 3, p. 032503, 2019.

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., ?Electronic structure parameter of nuclear magnetic quadrupole moment interaction in metal monofluorides?, Journal of Chemical Physics, vol. 153, no. 18, p. 184306, 2020.

S.  Basumallick, Sajeev, Y., Pal, S., and Vaval, N., ?Negative ion resonance states: the fock-space coupled-cluster way?, Journal of Physical Chemistry A, vol. 124, no. 50, pp. 10407-10421, 2020.

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.

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.

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.

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.

A.  Ghosh, Pal, S., and Vaval, N., ?Interatomic Coulombic decay in Neon-Helium cluster: a complex absorbing potential based equation-of-motion coupled cluster investigation?, Molecular Physics, vol. 119, no. 9, p. e1884300, 2021.

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, 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.