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A
N. Vaval and Cederbaum, L. S., “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.
S. Pal, Sajeev, Y., and Vaval, N., “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.
A. Ghosh, Vaval, N., and Pal, S., “Auger decay rates of core hole states using equation of motion coupled cluster method”, Chemical Physics, vol. 482 , pp. 160-164, 2017.
C
S. Sasmal, Talukdar, K., Nayak, M. K., Vaval, N., and Pal, S., “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.
S. Sasmal, Pathak, H., Nayak, M. K., Vaval, N., and Pal, S., “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.
A. Ghosh, Karne, A. S., Pal, S., and Vaval, N., “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.
L. Ravichandran, Joshi, S., and Vaval, N., “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.
A. Ghosh, Vaval, N., Pal, S., and Bartlett, R. J., “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.
A. Ghosh, Gupta, J., Pal, S., and Vaval, N., “Constrained variational approach for energy derivatives in Intermediate hamiltonian fock-space coupled-cluster theory”, Chemical Physics, vol. 401, pp. 45-49, 2012.
P. Uday Manohar, Vaval, N., and Pal, S., “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.
K. Talukdar, Sasmal, S., Nayak, M. K., Vaval, N., and Pal, S., “Correlation trends in the magnetic hyperfine structure of atoms: a relativistic coupled-cluster case study”, Physical Review A, vol. 98, no. 2, 2018.
D
R. Kumar, Ghosh, A., and Vaval, N., “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.
E
R. Kumar, Ghosh, A., and Vaval, N., “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.
L. Ravichandran, Vaval, N., and Pal, S., “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.
A. Kumar Dutta, Sengupta, T., Vaval, N., and Pal, S., “Electron attachment to DNA and RNA nucleobases: an EOMCC investigation”, International Journal of Quantum Chemistry, vol. 115, no. 12, pp. 753-764, 2015.
K. Talukdar, Nayak, M. K., Vaval, N., and Pal, S., “Electronic structure parameter of nuclear magnetic quadrupole moment interaction in metal monofluorides”, Journal of Chemical Physics, vol. 153, no. 18, p. 184306, 2020.
D. Bhattacharya, Vaval, N., and Pal, S., “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.
D. Bhattacharya, Vaval, N., and Pal, S., “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.
A. Kumar Dutta, Vaval, N., and Pal, S., “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.
A. Ghosh, Vaval, N., and Pal, S., “Equation-of-motion coupled-cluster method for the study of shape resonance”, Journal of Chemical Physics, vol. 136, no. 23, p. 234110, 2012.
S. P. Joshi, Dutta, A. Kumar, Pal, S., and Vaval, N., “Extended coupled cluster for Raman and infrared spectra of small molecules”, Chemical Physics, vol. 403, pp. 25-32, 2012.
S. P. Joshi and Vaval, N., “Extended coupled cluster method for potential energy surface: a decoupled approach”, Chemical Physics Letters, vol. 612, pp. 209-213, 2014.
J. Gupta, Manohar, P. Uday, Ghosh, A., Vaval, N., and Pal, S., “Extended coupled cluster through nth perturbation order for molecular response properties: a comparative study”, Chemical Physics, vol. 417, pp. 45-51, 2013.
F
A. Bag, Manohar, P. Uday, Vaval, N., and Pal, S., “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.
S. Bhattacharya, Vaval, N., and Pal, S., “Fock space multireference coupled cluster theory: study of shape resonance”, International Journal of Quantum Chemistry, vol. 113, no. 12, pp. 1690-1695, 2013.
L. Ravichandran, Bhattacharya, D., Vaval, N., and Pal, S., “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.
G
A. Ghosh and Vaval, N., “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.
A. Kumar Dutta, Manohar, P. Uday, Vaval, N., and Pal, S., “Ground state of naphthyl cation: singlet or triplet?”, Journal of Chemical Physics, vol. 140, no. 11, p. 114312, 2014.
I
S. Sasmal, Pathak, H., Nayak, M. K., Vaval, N., and Pal, S., “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.
G. Devasia, Kumar, R., Vaval, N., and Krishnamurty, S., “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.
A. Ghosh, Pal, S., and Vaval, N., “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.
A. Ghosh, Pal, S., and Vaval, N., “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.
A. Kumar Dutta, Gupta, J., Vaval, N., and Pal, S., “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.
L
J. Gupta, Vaval, N., and Pal, S., “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.
A. Ghosh, Pal, S., and Vaval, N., “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.
A. Kumar Dutta, Vaval, N., and Pal, S., “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.
M
L. Ravichandran, Vaval, N., and Pal, S., “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.
S. P. Joshi and Vaval, N., “Multipole moments using extended coupled cluster method”, Chemical Physics Letters, vol. 568, pp. 170-175, 2013.
N
S. Basumallick, Sajeev, Y., Pal, S., and Vaval, N., “Negative ion resonance states: the fock-space coupled-cluster way”, Journal of Physical Chemistry A, vol. 124, no. 50, pp. 10407-10421, 2020.
A. Kumar Dutta, Vaval, N., and Pal, S., “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.
A. Kumar Dutta, Vaval, N., and Pal, S., “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.
K. Talukdar, Nayak, M. K., Vaval, N., and Pal, S., “Nuclear parity- and time-reversal-symmetry violation in the (HgH)-Hg-201 molecule”, Physical Review A, vol. 99, no. 3, p. 032503, 2019.
P
L. Ravichandran, Vaval, N., and Pal, S., “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.
A. Kumar Dutta, Gupta, J., Pathak, H., Vaval, N., and Pal, S., “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.
A. Kumar Dutta, Vaval, N., and Pal, S., “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.
I. Heidari, Vaval, N., Pal, S., and Kanhere, D. G., “Polarizability of few electron quantum dots: extended coupled-cluster response approach”, Chemical Physics Letters, vol. 555, pp. 263-267, 2013.
R
K. Talukdar, Nayak, M. K., Vaval, N., and Pal, S., “Relativistic coupled-cluster investigation of parity (P) and time-reversal (T) symmetry violations in HgF”, Journal of Chemical Physics, vol. 150, no. 8, 2019.
K. Talukdar, Nayak, M. K., Vaval, N., and Pal, S., “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.
S. Sasmal, Pathak, H., Nayak, M. K., Vaval, N., and Pal, S., “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.
K. Talukdar, Buragohain, H., Nayak, M. K. K., Vaval, N., and Pal, S., “Relativistic coupled-cluster study of SrF for low-energy precision tests of fundamental physics”, Theoretical Chemistry Accounts, vol. 142, no. 2, p. 15, 2023.
H. Pathak, Sahoo, B. K., Sengupta, T., Das, B. P., Vaval, N., and Pal, S., “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.
H. Pathak, Sahoo, B. K., Das, B. P., Vaval, N., and Pal, S., “Relativistic equation-of-motion coupled-cluster method: application to closed-shell atomic systems”, Physical Review Applied, vol. 89, no. 4, p. 042510, 2014.
H. Pathak, Ghosh, A., Sahoo, B. K., Das, B. P., Vaval, N., and Pal, S., “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.
H. Pathak, Sasmal, S., Nayak, M. K., Vaval, N., and Pal, S., “Relativistic equation-of-motion coupled-cluster method for the electron attachment problem”, Computational and Theoretical Chemistry, vol. 1076, pp. 94-100, 2016.
H. Pathak, Sasmal, S., Nayak, M. K., Vaval, N., and Pal, S., “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.
S. Sasmal, Pathak, H., Nayak, M. K., Vaval, N., and Pal, S., “Relativistic extended coupled cluster method for magnetic hyperfine structure constant”, Physical Review A, vol. 91, no. 2, p. Article No. 022512, 2015.
I. Jana, Basumallick, S., Pal, S., and Vaval, N., “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.
K. Talukdar, Nayak, M. K., Vaval, N., and Pal, S., “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.
S
S. Sasmal, Pathak, H., Nayak, M. K., Vaval, N., and Pal, S., “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.
S. Pal, Vaval, N., and Sajeev, Y., “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.
S. Basumallick, Bhattacharya, S., Jana, I., Vaval, N., and Pal, S., “Shape resonance of sulphur dioxide anion excited states using the CAP-CIP-FSMRCCSD method”, Molecular Physics, vol. 118, no. 16, 2020.
P. Uday Manohar, Shamasundar, K. R., Bag, A., Vaval, N., and Pal, S., “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.
A. Kumar Dutta, Dar, M., Vaval, N., and Pal, S., “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.
A. Ghosh, Pal, S., and Vaval, N., “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.
A. S. Karne, Vaval, N., Pal, S., Vasquez-Perez, J. M., Koester, A. M., and Calaminici, P., “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.
A. S. Karne, Vaval, N., Pal, S., Vasquez-Perez, J. M., Koester, A. M., and Calaminici, P., “Systematic comparison of DFT and CCSD dipole moments, polarizabilities and hyperpolarizabilities”, Chemical Physics Letters, vol. 635, pp. 168-173, 2015.