biblio
“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.
, “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.
, “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.
, “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.
, “Minimum magnetizability principle”, Journal of Chemical Physics, vol. 125, no. 5, p. Article No. 056101, 2006.
, “Theoretical study of N2O reduction by CO in Fe-BEA zeolite”, Chemphyschem, vol. 7, no. 8, pp. 1795-1801, 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.
, “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.
, “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.
, “Electronic structure of spherical quantum dots using coupled cluster method”, Journal of Chemical Physics, vol. 127, no. 11, p. 114708, 2007.
, “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.
, “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.
, “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.
, “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.
, “Electric field response of molecular reactivity descriptors: a case study”, Theoretical Chemistry Accounts, vol. 120, no. 4-6, pp. 375-383, 2008.
, “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.
, “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.
, “Bond length variations: electron number profiles and transferable atomic sizes”, Journal of Molecular Structure, vol. 936, no. 1-3, pp. 1-8, 2009.
, “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.
, “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.
, “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.
, “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.
, “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.
, “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.
, “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.
, “Fock space multi-reference coupled-cluster method for energies and energy derivatives”, Molecular Physics, vol. 108, no. 21-23, p. PII 927961714, 2010.
, “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.
, “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.
, “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.
, “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.
, “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.
, “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.
, “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.
, “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.
, “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.
, “Understanding the molecular conformations of Na-dimyristoylphosphatidylglycerol (DMPG) using DFT-based method”, Molecular Simulation, vol. 37, no. 11, pp. 953-963, 2011.
, “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.
, “Behaviour of density functional theory for electric response properties at distorted geometries of molecules”, Theoretical Chemistry Accounts, vol. 131, no. 2, p. 1094, 2012.
, “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.
, “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.
, “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.
, “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.
, “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.
, “Helical folding in heterogeneous foldamers without inter-residual backbone hydrogen-bonding”, Chemical Communications, vol. 48, no. 71, pp. 8922-8924, 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.
, “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.
, “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.
, “Vibrational multi-reference coupled cluster theory in bosonic representation”, Journal of Chemical Physics, vol. 137, no. 11, p. 114108, 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.
, “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.
, “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.
, “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.
, “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.
, “Polarizability of few electron quantum dots: extended coupled-cluster response approach”, Chemical Physics Letters, vol. 555, pp. 263-267, 2013.
, “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.
, “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.
, “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 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.
, “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.
, “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.
, “Dinitrogen activation by silicon and phosphorus doped aluminum clusters”, Journal of Physical Chemistry C, vol. 118, no. 34, pp. 19869-19878, 2014.
, “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.
, “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.
, “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.
, “Ground state of naphthyl cation: singlet or triplet?”, Journal of Chemical Physics, vol. 140, no. 11, p. 114312, 2014.
, “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.
, “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.
, “Molecular recognition pattern of cytotoxic alkaloid vinblastine with multiple targets”, Journal of Molecular Graphics & Modelling, vol. 54, pp. 1-9, 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.
, “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.
, “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.
, “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.
, “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.
, “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.
, “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.
, “Oxidative addition of the C-I bond on aluminum nanoclusters”, Nanoscale, vol. 7, no. 28, pp. 12109-12125, 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.
,