Browsing by Subject Computational Chemistry
Showing results 1 to 7 of 7
| Issue Date | Title | Guide | Type | Author(s) |
| 15-Jul-2015 | Algorithm to generate guess structures for transition state optimization and computational study of NHeterocyclic Carbene catalyzed aerobic oxidation of aromatic aldehydes with phenyl boronic acid | Balanarayan, P.; Anand, R.V. | Thesis | Chawla, Rupali |
| 12-Jul-2017 | Computational Studies on Five Membered Heterocyclic Open-Shell Systems and Setting up of Matrix Isolation IR Spectroscopy | Venkataramani, Sugumar | Thesis | Yadav, Ajit Kumar |
| 15-Jul-2015 | Computational Study of C-H·· ·F Hydrogen Bonds in Aromatic System | Choudhury, A.R. | Thesis | Raj, Vipin T. |
| 25-Jun-2015 | Computational Study of Structure, Stability, and Energetics of Model Molecular Complexes Involving C‒H···F Hydrogen Bonds | Choudhury, A.R. | Thesis | Maheshwari, Sudeep |
| 13-Jul-2017 | Hydrogen Bonded Complexes of Polycyclic Aromatic Hydrocarbons with Water: Matrix Isolation FTIR Spectroscopy and Computational Study | Viswanathan, K.S. | Thesis | Chandy, Sruthy K. |
| 12-Jul-2017 | A Matrix Isolation Infrared and ab initio Study of the Conformers of 2-Nitrophenol: Hydrogen Bond Driven cis-trans Stabilization | Viswanathan, K.S. | Thesis | Ranjan, Ravi |
| 8-Jul-2015 | On Substituent Effects in Hydrogen Tunneling Reactions of Hydroxycarbenes: A Computational and Phenomenological Approach | Balanarayan, P. | Thesis | Paliwal, Prerna |
