Research Group Publications
 
  • H Pathak, S Sasmal, MK Nayak, N Vaval And S Pal, Relativistic equation-of motion coupled-cluster method for the electron attachment problem, Comput & Theor Chemistry., 1076, 94 - 100 (2016).
  • Sudip Sasmal, Himadri Pathak, Malaya K. Nayak, Nayana Vaval And and Sourav Pal, Search for parity and time reversal violating effects in HgH: Relativistic coupled-cluster study, J. Chem. Phys., 144, 124307 (2016).
  • Aryya Ghosh, Sourav Pal And Nayana Vaval, Lifetime of inner shell holes states of Ar(2p) and Kr(3d) using equation of motion coupled cluster method, J. Chem. Phys., 143, 024305 (2015).
  • Sudip sasmal, Himadri Pathak Malay K Nayak And Nayana Vaval and Sourav Pal, Calculation of P,T-odd interaction constant of PbF using Z-vector method in the relativistic coupled cluster framework, J. Chem. Phys., 143, 084119 (2015).
  • S Sasmal, H Pathak, MK Nayak, Nayana Vaval And Sourav Pal, Implementation of the Z! vector method in the relativistic-coupled-cluster framework calculate first-order energy derivatives: Application to the SrF molecule, Phys. Rev. A., 91, 030503 (2015).
  • H Pathak, BK Sahoo, T Sengupta, BP Das, Nayana Vaval And Sourav Pal, A 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., 48, 115009 (2015).
  • Achintya Dutta, Turbasu sengupta And Nayana Vaval and Sourav Pal, Electron attachemnt to DNA and RNA Nucleobases: An EOMCC investigation, International Journal of Quantum Chemistry., 115, 753 - 764 (2015).
  • Achintya Dutta And Nayana Vaval and Sourav Pal, A new scheme for perturbative triples correction to (0,1) sector of Fock space multi-reference coupled cluster calculations:Theory, implementation and examples, J. Chem. Phys., 142, 044113 (2015).
  • Sudip Sasmal, Himadri Pathak, Malay Nayak And Nayana Vaval and Sourav Pal, Relativistic extended coupled cluster method for magnetic hyperfine structure constant, Phys. Rev. A., 91, 022512 (2014).
  • Himadri Pathak, Sudip Sasmal, Malaya K. Nayak, Nayana Vaval And and Sourav Pal, Relativistic implementation of equation-of-motion coupled- cluster method for the ionization problem: Application to molecules, Phys. Rev. A., 90, 062501 (2014).
  • Aryya Ghosh And Nayana Vaval, Geometry dependent life time of interatomic coulombic decay using equation of motion coupled cluster method, J. Chem. Phys., 141, 234108 - 234113 (2014).
  • Achintya Dutta, Jitendra Gupta, Nayana Vaval And and Sourav Pal, Intermediate Hamiltonian Fock space ,multireference coupled cluster approach to core excitation spectra, J. Chem. Theory & comp., 10, 3656 - 3668 (2014).
  • Sayali Joshi and Nayana Vaval, Extended Coupled Cluster Method for Potential Energy Surface a Decoupled Approach, Chem. Phys. Lett., 612, 209 - 213 (2014).
  • Y. Sajeev, Aryya Ghosh, Nayana Vaval And Sourav Pal, Coupled cluster methods for autoionization resonances, Int. Review in Physical Chemistry., 33, 397 - 425 (2014).
  • Debarati Bhattacharyya And Nayana Vaval and Sourav Pal, Electronic transition dipole moment: A semi-bi-orthogonal approach within valence universal coupled cluster framework, International Journal of Quantum Chemistry., 114, 1212 - 1219 (2014).
  • Himadri Pathak, Aryya Ghosh, B. K. Sahoo, B. P. Das And Nayana Vaval and S. Pal, Relativistic equation of motion coupled cluster method for the double ionization potentials of the closed shell atoms, Phys. Rev. A. Rapid communication., 90, 010501 (2014).
  • Achintya Dutta, Jitendra Gupta, Himadri Pathak, Nayana Vaval And and Sourav Pal, Partitioned EOMEA-CCSD(2)(2014): An Efficient N5 Scaling Method for Calculation of Electron Affinities, J. Chem. Theory & comp., 10, 1923 - 1933 (2014).
  • Achintya Dutta, P. U Manohar And Nayana Vaval and Sourav Pal, Ground state of Naphthyl Cation: Singlet or Triplet, J. Chem. Phys., 140, 114312 - 114318 (2014).
  • Aryya Ghosh, Sourav Pal And Nayana Vaval, Study of interatomic Coulombic decay of Ne(H2O)n (n = 1,3) clusters using equation-of-motion coupled-cluster method, J. Chem. Phys., 139, 064112 (2013).
  • Sayali P. Joshi And Nayana Vaval, Multipole moments using extended coupled cluster method, Chem. Phys. Letters., , 568 - 569 (2013).
  • Aryya Ghosh, Sourav Pal And Nayana Vaval, Interatomic coulombic decay in (HF)n,(n=2-3) clusters using CAP/EOM-CCSD method, Molecular Physics., , (2013), DOI:10.1080/00268976.2013.852263.
  • Achintya Kumar Dutta, Nayana Vaval And Sourav Pal, Performance of the EOMIP-CCSD(2) Method for Determining the Structure and Properties of Doublet Radicals: A Benchmark Investigation, J. Chem. Theory Comput., 9 (10), 4313 - 4331 (2013).
  • Jitendra Gupta, Nayana Vaval And Sourav Pal, A Lagrange multiplier approach for excited state properties through intermediate Hamiltonian formulation of Fock space multireference coupled-cluster theory, J. Chem. Phys., 139, 074108 (2013).
  • Aryya Ghosh, Anagha Karne, Sourav Pal And Nayana Vaval, CAP/EOM-CCSD method for the study of potential curves of resonant states, Phys. Chem. Chem. Phys., 15, 17915 - 17921 (2013).
  • S. Bhattacharya, Nayana Vaval And Sourav Pal., Fock space multireference coupled-cluster theory : Study of shape resonances, International J Quantum Chem., 113, 1690 - 95 (2013).
  • Jitendra Gupta, P. U. Manohar, Aryya Ghosh And Nayana Vaval and Sourav Pal., Extended coupled cluster through nth perturbation order for molecular response properties:A comparative study, Chem. Phys., 417, 45 - 51 (2013).
  • Debarati Bhattacharya, Nayana Vaval And and Sourav Pal, Electronic transition dipole moments and dipole oscillator strengths within Fock-space multi-reference coupled cluster framework - An efficient and novel approach, J. Chem. Phys., 138, 094108 - 16 (2013).
  • Aryya Ghosh, Nayana Vaval And Sourav Pal, Equation-of-motion coupled-cluster method for the study of shape resonance, J. Chem. Phys., 136, 234110 (2012).
  • Sayali Joshi, Achintya Dutta Sourav Pal And Nayana Vaval, Extended coupled cluster for Raman and Infrared spectra of small molecules, Chem. Phys., 403, 25 - 32 (2012).
  • Ideh Heidari, Nayana Vaval, Sourav Pal And D.G. Kanhere, Polarizability of few-electron quantum dots: Extended coupled-cluster response approach, Chem. Phys. Letters., 555, 263 - 267 (2012).
  • Achintya Dutta, Nayana Vaval And Sourav Pal, NOx catalyzed pathway of ozone hole formation :A coupled cluster investigation, J. Chem. Theor. Comput., 8, 1895 - 1901 (2012).
  • Aryya Ghosh, Jitendra Gupta, Sourav Pal And Nayana Vaval, Constrained Variational approach for energy derivatives in Intermediate Hamiltonian Fock-space Coupled-cluster theory, Chemical Physics., 401, 45 - 49 (2012).
  • Lalitha Ravichandran, Debarati Bhattacharya, Nayana Vaval And Sourav Pal, Fock-space multi-reference coupled-cluster response with the effect of triples on dipole moment of ClO and SF radicals, J. Chem. Sci., 124, 223 - 232 (2012).
  • R. Lalitha, Nayana Vaval And Sourav Pal, Effect of triples to dipole moments in Fock-space multireference coupled cluster method, J. Chem. Theory and Computation., 7, 876 - 883 (2011).
  • R. Lalitha, Sayali Joshi And Nayana Vaval, Chemical shielding of closed shell molecules using Extended Coupled-cluster theory, Recent Advances in Spectroscopy :Astrophysical, Theoretical and Experimental Perspectives., 111, (2010).
  • P U. Manohar, K. R. Shamasundar, A. Bag, N. Vaval And Sourav Pal, 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., 11, (2010).
  • A. Bag, P. U. Manohar, N. Vaval And Sourav Pal, First- and Second-order electrical properties computed at the FSMRCCSD level for excited states of closed-shell molecules using the constrained variational approach, J.Chem.Phys., 131, 024102 (2009).
  • R. Lalitha, Nayana Vaval And Sourav Pal, Diamagnetic magnetizability of doublet radicals using constrained Fock space multi-reference coupled-cluster response approach, Intern J. Quantum Chemistry., 109, 2191 (2009).
  • Nayana Vaval And Lorenz S. Cederbaum, Ab initio lifetimes in the interatomic Coulombic decay of neon clusters computed with propagators, J. Chem. Phys., 126, 164110 (2007).
  • S. Pal, Nayana Vaval And Y. Sajeev, Shape Resonance in electron molecule scattering using coupled cluster method, Ind. J. Phys., 81, 1061 - 1067 (2007).
  • Sourav Pal, Y. Sajeev And Nayana Vaval., Analytically continued Fock-space multi-reference coupled-cluster theory: Application to the shape resonance, Chem. Phys., 329, 283 - 289 (2006).
  • Prashant Uday Manohar, Nayana Vaval And Sourav Pal, Constrained variational response to Fock-space multi-reference coupled cluster theory: Some pilot applications, J. Mol. Struct (Theochem)., 768, 91 - 96 (2006).
  • Nayana Vaval, Prashant Manohar And Sourav Pal, Spectroscopic properties of the halogen oxides using Fock space multi-reference coupled-cluster method, Collect. Czech. Chem. Commun., 70, 851 - 863 (2006).
  • Nayana Vaval And Sourav Pal, A fully relaxed extended coupled-cluster approach for molecular properties, Chem. Phys. Letters., 398, 194 - 200 (2004).
  • Prashant Uday Manohar, Nayana Vaval And Sourav Pal., Extended coupled-cluster approach for Magnetizabilities of small molecules, Chem. Phys. Letters., 387, 442 - 447 (2004).
  • Y. Sajeev, M. K. Mishra, N. Vaval And S. Pal, Fock space multi-reference coupled cluster calculations based on an underlying bivariational self consistent field on Auger and shape resenance, J. Chem. Phys., 120, 67 - 72 (2004).
  • Sourav Pal And Nayana Vaval, Electric properties using stationary coupled-cluster method, Journal of. Computational Methods in Science and Engineering., , (2004).
  • Nayana Vaval, Solomon Bililign And Robert J. Gdanitz, Density functional study on the structure and stability of positive iron rare-gas complexes, Fe+Xn (X=Ar, Xe; n=1,6), Chemical Physics., 290, 171 - 176 (2003).
  • Sourav Pal And Nayana Vaval, Extended coupled-cluster approach for static properties, Recent Research Developments in Physical Chemistry., 6, 527 - 542 (2002).
  • Nayana Vaval And Sourav Pal., Study of Constant Term for Electron-Molecule Scattering: F2, H2CO and H2O target examples, Chem. Phys. Letters., 345, 319 - 324 (2001).
  • Nayana Vaval, A. B. Kumar And Sourav Pal, Extended Coupled Cluster Approach for Molecular Properties: Study of H2O and HF Complexes, Int. J. Mol Sci., 2, 89 - 102 (2001).
  • Nayana Vaval, Molecular properties using bi-orthogonal functional: a de-coupled scheme, Chem. Phys. Letters., 318, 168 - 172 (2000).
  • Nayana Vaval And Sourav Pal, Adiabatic states of Ozone using Fock space multi-reference coupled cluster method, J. Chem. Phys., 111, 4051 - 4055 (1999).
  • D. Ajitha, Nayana Vaval And Sourav Pal, Multi-reference coupled cluster based analytic response approach for evaluating molecular properties: Some pilot results, J. Chem. Phys., 110, 2316 - 2322 (1999).
  • Nayana Vaval And Sourav Pal, Molecular property calculation for excited states using a multireference coupled cluster approach, Chem. Phys. Letters., 300, 125 - 130 (1999).
  • A.B. Kumar, N. Vaval And Sourav Pal, Extended coupled-cluster functional for molecular properties: Study of analytic and numerical approach, Chem. Phys. Letters., 295, 189 - 194 (1998).
  • Nayana Vaval, Sourav Pal And D.Mukherjee, Fock space multi reference coupled cluster theory: Noniterative inclusion of triples for excitation energies, Theoretical Chemistry Accounts., 99, 100 - 105 (1998).
  • Nayana Vaval And Sourav Pal, Stationary coupled-cluster approaches to molecular properties: A comparative study(E), Phys. Rev A., 55, 2482 (1997).
  • Sourav Pal And Nayana Vaval, Analytic coupled-cluster based response approach using multi determinantal model Space, Recent Advances in Coupled Cluster Methods., , 255 - 273 (1997).
  • Sourav Pal and Nayana Vaval, Stationary coupled-cluster functionals in molecular property calculations, Ind. J. Chem., 35A, 721 - 727 (1996).
  • Nayana Vaval And Sourav Pal, Stationary coupled-cluster approaches to molecular properties : A comparative study, Phys.Rev.A., 54, 250 - 258 (1996).
  • Nayana Vaval, K.B.Ghose And Sourav Pal, Nonlinear molecular properties using biorthogonal response approach, J.Chem.Phys., 101, 4914 - 4919 (1994).
  • Stationary coupled-cluster response: role of cubic terms in molecular properties, Proc.Ind.Acad.Sci., 106, 387 - 392 (1994), DOI:Nayana Vaval, K.B.Ghose, P.G.Nair, Sourav Pal.
  • Nayana Vaval, R.K.Roy And Sourav Pal, On stationary multi determinantal coupled-cluster response, Phys.Rev.A., 49, 1623 - 1628 (1994).
  • Sourav Pal, Nayana Vaval And R.K.Roy, The principle of maximum hardness: An ab initio study, J.Phys.Chem., 97, 4404 - 4406 (1993).
  • Nayana Vaval, K.B.Ghose, Sourav Pal And D.Mukherjee, Fock space multi reference coupled-cluster theory : Fourth order correction to ionization potential, Chem.Phys.Lett., 209, 292 - 298 (1993).
  • Aryya Ghosh, Nayana Vaval And R. J. Bartlett and Sourav Pal, CAP/EOMCCSD method for the potential energy curve of CO2- anion, J. Chem. Phys., 141, 164113 (0000).