biblio
, “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.
, “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.
, “Ab initio lifetimes in the interatomic coulombic decay of neon clusters computed with propagators”, Journal of Chemical Physics, vol. 126, no. 16, p. Article No. 164110, 2007.
, “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.
, “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.
, “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.
, “Chemical shielding of closed-shell molecules using extended coupled-cluster theory”, in International Conference on Recent Advances in Spectroscopy - Theoretical, Astrophysical and Experimental Perspectives, 233 Spring Street, New York, NY 10013, United States, 2010, pp. 111-121.
, “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.
, “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.
, “Constrained variational approach for energy derivatives in Intermediate hamiltonian fock-space coupled-cluster theory”, Chemical Physics, vol. 401, pp. 45-49, 2012.
, “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.
, “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.
, “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.
, “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.
, “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.
, “Extended coupled cluster through nth perturbation order for molecular response properties: a comparative study”, Chemical Physics, vol. 417, pp. 45-51, 2013.
, “Fock space multireference coupled cluster theory: study of shape resonance”, International Journal of Quantum Chemistry, vol. 113, no. 12, pp. 1690-1695, 2013.
, “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.
, “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.
, “Multipole moments using extended coupled cluster method”, Chemical Physics Letters, vol. 568, pp. 170-175, 2013.
, “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.
, “Polarizability of few electron quantum dots: extended coupled-cluster response approach”, Chemical Physics Letters, vol. 555, pp. 263-267, 2013.
, “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.
, “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.
, “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.
, “Extended coupled cluster method for potential energy surface: a decoupled approach”, Chemical Physics Letters, vol. 612, pp. 209-213, 2014.
, “Geometry-dependent lifetime of Interatomic coulombic decay using equation-of-motion coupled cluster method”, Journal of Chemical Physics, vol. 141, no. 23, p. Article No. 234108, 2014.
, “Ground state of naphthyl cation: singlet or triplet?”, Journal of Chemical Physics, vol. 140, no. 11, p. 114312, 2014.
, “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.
, “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.
, “Relativistic equation-of-motion coupled-cluster method: application to closed-shell atomic systems”, Physical Review Applied, vol. 89, no. 4, p. 042510, 2014.
, “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.
, “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.
, “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.
, “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.
, “Electron attachment to DNA and RNA nucleobases: an EOMCC investigation”, International Journal of Quantum Chemistry, vol. 115, no. 12, pp. 753-764, 2015.
, “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.
, “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.
, “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.
, “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.
, “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.
, “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.
, “Relativistic extended coupled cluster method for magnetic hyperfine structure constant”, Physical Review A, vol. 91, no. 2, p. Article No. 022512, 2015.
, “Systematic comparison of DFT and CCSD dipole moments, polarizabilities and hyperpolarizabilities”, Chemical Physics Letters, vol. 635, pp. 168-173, 2015.
, “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.
, “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.
, “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.
, “Relativistic equation-of-motion coupled-cluster method for the electron attachment problem”, Computational and Theoretical Chemistry, vol. 1076, pp. 94-100, 2016.
, “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.
, “Auger decay rates of core hole states using equation of motion coupled cluster method”, Chemical Physics, vol. 482 , pp. 160-164, 2017.
, “Correlation trends in the magnetic hyperfine structure of atoms: a relativistic coupled-cluster case study”, Physical Review A, vol. 98, no. 2, 2018.
, “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.
, “Nuclear parity- and time-reversal-symmetry violation in the (HgH)-Hg-201 molecule”, Physical Review A, vol. 99, no. 3, p. 032503, 2019.
, “Relativistic coupled-cluster investigation of parity (P) and time-reversal (T) symmetry violations in HgF”, Journal of Chemical Physics, vol. 150, no. 8, 2019.
, “Electronic structure parameter of nuclear magnetic quadrupole moment interaction in metal monofluorides”, Journal of Chemical Physics, vol. 153, no. 18, p. 184306, 2020.
, “Negative ion resonance states: the fock-space coupled-cluster way”, Journal of Physical Chemistry A, vol. 124, no. 50, pp. 10407-10421, 2020.
, “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.
, “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.
, “Shape resonance of sulphur dioxide anion excited states using the CAP-CIP-FSMRCCSD method”, Molecular Physics, vol. 118, no. 16, 2020.
, “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.
, “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.
, “Decay processes in cationic alkali metals in microsolvated clusters: a complex absorbing potential based equation-of-motion coupled cluster investigation”, Journal of Chemical Theory and Computation, vol. 18, no. 2, pp. 807-816, 2022.
, “Effect of charge and solvation shell on non-radiative decay processes in s-block cationic metal ion water clusters”, Journal of Chemical Physics, vol. 159, no. 5, p. 054304, 2023.
, “Insights into adsorption of various gases on extra-framework cations of zeolite: a dispersion corrected DFT study on zeolite cluster models with Li plus , Na plus and K plus ions”, Microporous and Mesoporous Materials, vol. 361, p. 112739, 2023.
, “Relativistic coupled-cluster study of SrF for low-energy precision tests of fundamental physics”, Theoretical Chemistry Accounts, vol. 142, no. 2, p. 15, 2023.
, “Relaxation of the 2a1 ionized water dimer: an interplay of intermolecular Coulombic decay (ICD) and proton transfer processes”, Journal of Chemical Physics, vol. 160, no. 21, p. 214302, 2024.
, “Synthesized novel chromogenic reagent and sensor: detection and identification of dichlorvos”, Heliyon, vol. 10, no. 10, p. e31217, 2024.