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“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.
, “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.
, “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.
, “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.
, “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.
, “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.
, “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.
, “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.
, “Conformational modulation of Ant-Pro oligomers using chirality alteration of proline residues”, Organic & Biomolecular Chemistry, vol. 10, no. 42, pp. 8426-8433, 2012.
, “Constrained variational approach for energy derivatives in Intermediate hamiltonian fock-space coupled-cluster theory”, Chemical Physics, vol. 401, pp. 45-49, 2012.
, “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.
, “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.
, “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.
, “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.
, “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.
, “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.
, “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.
, “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.
, “Correlation trends in the magnetic hyperfine structure of atoms: a relativistic coupled-cluster case study”, Physical Review A, vol. 98, no. 2, 2018.
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