biblio
, “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.
, “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.
, “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.
, “Dinitrogen activation by silicon and phosphorus doped aluminum clusters”, Journal of Physical Chemistry C, vol. 118, no. 34, pp. 19869-19878, 2014.
, “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.
, “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.
, “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.
, “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.
, “Correlation trends in the magnetic hyperfine structure of atoms: a relativistic coupled-cluster case study”, Physical Review A, vol. 98, no. 2, 2018.
, “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.
, “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 approach for energy derivatives in Intermediate hamiltonian fock-space coupled-cluster theory”, Chemical Physics, vol. 401, pp. 45-49, 2012.
, “Conformational modulation of Ant-Pro oligomers using chirality alteration of proline residues”, Organic & Biomolecular Chemistry, vol. 10, no. 42, pp. 8426-8433, 2012.
, “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.
, “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.
, “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.
, “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.
, “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.
, “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.
, “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.
, “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.
, “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.
, “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.
, “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.
, “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.
, “Bond length variations: electron number profiles and transferable atomic sizes”, Journal of Molecular Structure, vol. 936, no. 1-3, pp. 1-8, 2009.
, “Behaviour of density functional theory for electric response properties at distorted geometries of molecules”, Theoretical Chemistry Accounts, vol. 131, no. 2, p. 1094, 2012.
, “Auger decay rates of core hole states using equation of motion coupled cluster method”, Chemical Physics, vol. 482 , pp. 160-164, 2017.
, “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.
, “Aluminum cluster for CO and O-2 adsorption”, Journal of Molecular Modeling, vol. 25, no. 1, p. 2, 2019.
, “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.
, “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.
, “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.
, “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.
, “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.
, “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.
, “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.
, “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.
, “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.
, “Descriptors as probes for inter-molecular interactions and external perturbation”, in Applications of Density Functional Theory to Chemical Reactivity, vol. 149, 233 Spring Street, New York, NY 10013, United States: Springer, 2012, pp. 131-158.