biblio
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, “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.
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, “Auger decay rates of core hole states using equation of motion coupled cluster method”, Chemical Physics, vol. 482 , pp. 160-164, 2017.
, “Behaviour of density functional theory for electric response properties at distorted geometries of molecules”, Theoretical Chemistry Accounts, vol. 131, no. 2, p. 1094, 2012.
, “Bond length variations: electron number profiles and transferable atomic sizes”, Journal of Molecular Structure, vol. 936, no. 1-3, pp. 1-8, 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.
, “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 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 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.
, “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.
, “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.
, “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.
, “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.
, “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.
, “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 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.
, “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.
, “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.
, “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.
, “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.
, “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 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.
, “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.
, “Dinitrogen activation by silicon and phosphorus doped aluminum clusters”, Journal of Physical Chemistry C, vol. 118, no. 34, pp. 19869-19878, 2014.
, “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.
, “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.
, “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.
, “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.
, “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.
, “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.
, “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.
, “Electric field response of molecular reactivity descriptors: a case study”, Theoretical Chemistry Accounts, vol. 120, no. 4-6, pp. 375-383, 2008.
, “Electron attachment to DNA and RNA nucleobases: an EOMCC investigation”, International Journal of Quantum Chemistry, vol. 115, no. 12, pp. 753-764, 2015.
, “Electron detachment and subsequent structural changes of water clusters”, Journal of Physical Chemistry A, vol. 120, no. 7, pp. 1065-1073, 2016.
, “Electronic structure of spherical quantum dots using coupled cluster method”, Journal of Chemical Physics, vol. 127, no. 11, p. 114708, 2007.
, “Electronic structure parameter of nuclear magnetic quadrupole moment interaction in metal monofluorides”, Journal of Chemical Physics, vol. 153, no. 18, p. 184306, 2020.
, “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.
, “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.
, “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.
, “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.
, “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.
, “Equation-of-motion coupled-cluster method for the study of shape resonance”, Journal of Chemical Physics, vol. 136, no. 23, p. 234110, 2012.
, “Extended coupled cluster for Raman and infrared spectra of small molecules”, Chemical Physics, vol. 403, pp. 25-32, 2012.
, “Extended coupled cluster through nth perturbation order for molecular response properties: a comparative study”, Chemical Physics, vol. 417, pp. 45-51, 2013.
, “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.
, “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.
, “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.
, “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.
, “Fock space multireference coupled cluster theory: study of shape resonance”, International Journal of Quantum Chemistry, vol. 113, no. 12, pp. 1690-1695, 2013.
, “Fock space multi-reference coupled-cluster method for energies and energy derivatives”, Molecular Physics, vol. 108, no. 21-23, p. PII 927961714, 2010.
, “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.
, “Ground state of naphthyl cation: singlet or triplet?”, Journal of Chemical Physics, vol. 140, no. 11, p. 114312, 2014.
, “Helical folding in heterogeneous foldamers without inter-residual backbone hydrogen-bonding”, Chemical Communications, vol. 48, no. 71, pp. 8922-8924, 2012.
, “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.
, “Hydrogen adsorption in ZIF-7: A DFT and ab-initio molecular dynamics study”, Chemical Physics Letters, vol. 651, pp. 178-182, 2016.
, “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.
, “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.
, “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.
, “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.
, “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.
, “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.
, “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.
, “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.
, “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.
, “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.
, “Intermediate hamiltonian hilbert space coupled cluster method: theory and pilot application”, International Journal of Quantum Chemistry, vol. 109, no. 13, pp. 2909-2915, 2009.
, “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.
, “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.
, “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.
, “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.
, “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.
, “Mechanistic investigation of the carbon-iodine bond activation on the niobium-carbon cluster”, ACS Omega, vol. 2 , no. 9, pp. 5335-5347, 2017.
, “Minimum magnetizability principle”, Journal of Chemical Physics, vol. 125, no. 5, p. Article No. 056101, 2006.
, “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.
, “Molecular electric dipole moments using the GVVPT2 variant of multireference perturbation theory”, Chemical Physics Letters, vol. 487, no. 1-3, pp. 116-121, 2010.
, “Molecular recognition pattern of cytotoxic alkaloid vinblastine with multiple targets”, Journal of Molecular Graphics & Modelling, vol. 54, pp. 1-9, 2014.
, “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.
, “Negative ion resonance states: the fock-space coupled-cluster way”, Journal of Physical Chemistry A, vol. 124, no. 50, pp. 10407-10421, 2020.
, “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.
, “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.
, “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.
, “Nuclear parity- and time-reversal-symmetry violation in the (HgH)-Hg-201 molecule”, Physical Review A, vol. 99, no. 3, p. 032503, 2019.
, “Oxidative addition of the C-I bond on aluminum nanoclusters”, Nanoscale, vol. 7, no. 28, pp. 12109-12125, 2015.
, “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.
, “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.
, “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.
, “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.
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