Nayana Vaval

Nayana Vaval

Physical and Materials Chemistry Division

About Me

Research Areas/Themes

Many body coupled cluster method for

Difference energies: Ionization  Electron affinity, excitation energy

Molecular properties: Dipole, quadrupole  based properties, IR and Raman Intensities vibrational frequency, magnetic properties

Resonance energy and life time determination of temporary bound system

Auger decay of single and double hole states
Interatomic coulombic decay

Relativistic coupled cluster method for energy and properties

Professional Experience

  • Ph.D (Physics), 1996 National Chemical Laboratory
  • Postdoctoral, University of Eindhoven, North Carolina A&T State University  USA,  Alexander von Humboldt fellow at the University of Heidelberg, Germany 
  • Scientist, CSIR-National Chemical Laboratory, since 2002

Selected Publications

  • 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, 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 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).
  • 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).
  • 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).
  • 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).
  • 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).
  • 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).
  • Nayana Vaval, Molecular properties using bi-orthogonal functional: a de-coupled scheme, Chem. Phys. Letters., 318, 168 - 172 (2000).
  • Nayana Vaval, K.B.Ghose And Sourav Pal, Nonlinear molecular properties using biorthogonal response approach, J.Chem.Phys., 101, 4914 - 4919 (1994).

Research Interest

  • Theory AND Computational Science

Contact Details

Dr. Nayana Vaval

CMC, first Floor

Dr. Homi Bhabha Road

Pune 411008, India

Phone +91 20 2590 2499

Fax +91 20 2590 2636