Our interests lie in the study of quantum mechanics or mixed quantum-classical mechanics of molecular systems. Some of our recent and ongoing works include the following:

• Modeling of and nuclear dynamics on a manifold of excited electronic surfaces.
• Modeling anharmonic vibrations and gas phase infrared spectra.

Representative Publications

• Nuclear quantum effects in hydroxide hydrate along the H-bond bifurcation pathway
  M. Arandhara and S. G. Ramesh
  J. Phys. Chem. A 128, 1600 (2024).
  DOI: 10.1021/acs.jpca.3c08027
• Nuclear quantum effects in gas-phase 2-fluoroethanol
  M. Arandhara and S. G. Ramesh
  Phys. Chem. Chem. Phys.  26, 6885 (2024).
  DOI: 10.1039/D3CP05657K
• Wavepacket dynamical study of H-atom tunneling in catecholate monoanion: Role of intermode couplings and energy flow
  D. Bhattacharyya and S. G. Ramesh
  Phys. Chem. Chem. Phys.  25, 1923 (2023).
  DOI: 10.1039/d2cp03803j
• Multidimensional H-atom tunneling in the catecholate monoanion
  D. Bhattacharyya and S. G. Ramesh
  Phys. Chem. Chem. Phys.  24, 10887 (2022).
  DOI: 10.1039/d1cp04590c
• Excited-state proton transfer in the 2-aminopyridine dimer: a surface hopping study
  J. Ray and S. G. Ramesh
  Phys. Chem. Chem. Phys.  24, 7274 (2022).
  DOI: 10.1039/d1cp05517h
• N-H photodissociation dynamics of electronically excited aniline: a three-dimensional quantum wavepacket study
  J. Ray and S. G. Ramesh
  
  Phys. Chem. Chem. Phys.  23, 15727 (2021).
  DOI: 10.1039/d1cp01990b
• Alkyl hydrogen atom abstraction reactions of the CN radical with ethanol
  B. Athokpam and S. G. Ramesh
  J. Chem. Phys.  148, 134503 (2018)
   
  DOI: 10.1063/1.5021634
• Effect of quantum nuclear motion on hydrogen bonding
  R. H. McKenzie, C. Bekker, B. Athokpam, S. G. Ramesh
  J. Chem. Phys.  140, 174508 (2014)
   
  DOI: 10.1063/1.4873352