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“Vibrational multi-reference coupled cluster theory in bosonic representation”, Journal of Chemical Physics, vol. 137, no. 11, p. 114108, 2012.
, “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.
, “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.
, “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.
, “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.
, “Understanding the molecular conformations of Na-dimyristoylphosphatidylglycerol (DMPG) using DFT-based method”, Molecular Simulation, vol. 37, no. 11, pp. 953-963, 2011.
, “Transition metal doped aluminum clusters: an account of spin”, Journal of Physical Chemistry C, vol. 120, no. 18, pp. 10027-10040, 2016.
, “Theoretical study of N2O reduction by CO in Fe-BEA zeolite”, Chemphyschem, vol. 7, no. 8, pp. 1795-1801, 2006.
, “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.
, “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.
, “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.
, “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.
, “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.
, “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.
, “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.
, “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.
, “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.
, “Shape resonance of sulphur dioxide anion excited states using the CAP-CIP-FSMRCCSD method”, Molecular Physics, vol. 118, no. 16, 2020.
, “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.
, “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.
, “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.
, “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.
, “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.
, “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.
, “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.
, “Relativistic extended coupled cluster method for magnetic hyperfine structure constant”, Physical Review A, vol. 91, no. 2, p. Article No. 022512, 2015.
, “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.
, “Relativistic equation-of-motion coupled-cluster method for the electron attachment problem”, Computational and Theoretical Chemistry, vol. 1076, pp. 94-100, 2016.
, “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: application to closed-shell atomic systems”, Physical Review Applied, vol. 89, no. 4, p. 042510, 2014.
, “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 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.
, “Relativistic coupled-cluster study of SrF for low-energy precision tests of fundamental physics”, Theoretical Chemistry Accounts, vol. 142, no. 2, p. 15, 2023.
, “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 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.
, “Relativistic coupled-cluster investigation of parity (P) and time-reversal (T) symmetry violations in HgF”, Journal of Chemical Physics, vol. 150, no. 8, 2019.
, “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.
, “Reactivity and catalytic activity of hydrogen atom chemisorbed silver clusters”, Journal of Physical Chemistry A, vol. 119, no. 24, pp. 6162-6170, 2015.
, “Radical attached aluminum nanoclusters: an alternative way of cluster stabilization”, Physical Chemistry Chemical Physics, vol. 18, no. 31, pp. 21746-21759, 2016.
, “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.
, “Polarizability of few electron quantum dots: extended coupled-cluster response approach”, Chemical Physics Letters, vol. 555, pp. 263-267, 2013.
, “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.
, “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.
, “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.
, “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.
, “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.
, “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.
, “Oxidative addition of the C-I bond on aluminum nanoclusters”, Nanoscale, vol. 7, no. 28, pp. 12109-12125, 2015.
, “Nuclear parity- and time-reversal-symmetry violation in the (HgH)-Hg-201 molecule”, Physical Review A, vol. 99, no. 3, p. 032503, 2019.
, “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.
, “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.
, “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.
, “Negative ion resonance states: the fock-space coupled-cluster way”, Journal of Physical Chemistry A, vol. 124, no. 50, pp. 10407-10421, 2020.
, “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.
, “Molecular recognition pattern of cytotoxic alkaloid vinblastine with multiple targets”, Journal of Molecular Graphics & Modelling, vol. 54, pp. 1-9, 2014.
, “Molecular electric dipole moments using the GVVPT2 variant of multireference perturbation theory”, Chemical Physics Letters, vol. 487, no. 1-3, pp. 116-121, 2010.
, “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.
, “Minimum magnetizability principle”, Journal of Chemical Physics, vol. 125, no. 5, p. Article No. 056101, 2006.
, “Mechanistic investigation of the carbon-iodine bond activation on the niobium-carbon cluster”, ACS Omega, vol. 2 , no. 9, pp. 5335-5347, 2017.
, “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.
, “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.
, “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.
, “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.
, “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.
, “Intermediate hamiltonian hilbert space coupled cluster method: theory and pilot application”, International Journal of Quantum Chemistry, vol. 109, no. 13, pp. 2909-2915, 2009.
, “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.
, “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.
, “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.
, “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.
, “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.
, “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 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 carbon and phosphorus doping on electronic properties of ZnO”, Journal of Materials Science-Materials in Electronics, vol. 27, no. 12, pp. 12318-12322, 2016.
, “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.
, “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.
, “Hydrogen adsorption in ZIF-7: A DFT and ab-initio molecular dynamics study”, Chemical Physics Letters, vol. 651, pp. 178-182, 2016.
, “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.
, “Helical folding in heterogeneous foldamers without inter-residual backbone hydrogen-bonding”, Chemical Communications, vol. 48, no. 71, pp. 8922-8924, 2012.
, “Ground state of naphthyl cation: singlet or triplet?”, Journal of Chemical Physics, vol. 140, no. 11, p. 114312, 2014.
, “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.
, “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 multireference coupled cluster theory: study of shape resonance”, International Journal of Quantum Chemistry, vol. 113, no. 12, pp. 1690-1695, 2013.
, “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.
, “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- 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.
, “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.
, “Extended coupled cluster through nth perturbation order for molecular response properties: a comparative study”, Chemical Physics, vol. 417, pp. 45-51, 2013.
, “Extended coupled cluster for Raman and infrared spectra of small molecules”, Chemical Physics, vol. 403, pp. 25-32, 2012.
, “Equation-of-motion coupled-cluster method for the study of shape resonance”, Journal of Chemical Physics, vol. 136, no. 23, p. 234110, 2012.
, “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.
, “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.
, “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.
, “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.
, “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 structure parameter of nuclear magnetic quadrupole moment interaction in metal monofluorides”, Journal of Chemical Physics, vol. 153, no. 18, p. 184306, 2020.
, “Electronic structure of spherical quantum dots using coupled cluster method”, Journal of Chemical Physics, vol. 127, no. 11, p. 114708, 2007.
, “Electron detachment and subsequent structural changes of water clusters”, Journal of Physical Chemistry A, vol. 120, no. 7, pp. 1065-1073, 2016.
, “Electron attachment to DNA and RNA nucleobases: an EOMCC investigation”, International Journal of Quantum Chemistry, vol. 115, no. 12, pp. 753-764, 2015.
, “Electric field response of molecular reactivity descriptors: a case study”, Theoretical Chemistry Accounts, vol. 120, no. 4-6, pp. 375-383, 2008.
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