Browsing Inorganic and Physical Chemistry (IPC) by Advisor "Ramesh, Sai G"
Now showing items 1-4 of 4
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Nuclear quantum effects in gas-phase systems with large amplitude motions: A study of 2-fluoroethanol, ethylene glycol, and H3O2
This thesis explores the role of nuclear quantum effects in selected systems containing large amplitude motion through path integral simulations. Recent works have explored molecules with such floppy modes and examined ... -
Theoretical investigation of H atom tunneling in Catecholate Monoanion: A combined time-independent and time-dependent quantum mechanical study
This thesis presents a combined time-independent and time-dependent quantum mechanical study of a system, Catecholate Monoanion (CM) for the study of H atom tunneling. It has an intramolecular H bond leading to a symmetric ... -
Theoretical Investigation of H-Bonded O-H Vibrations, H-Atom Transfer and C-H Vibrations via Empirical Valence Bond and Local Mode Based Models
In this thesis, I have presented my work on properties of hydrogen(H) bonded systems, H-atom transfer reaction in solution and molecular vibrational spectra through theoretical inves-tigations. The studies are based on two ... -
Theoretical Studies on Excited-State Photodynamics: N-H Dissociation in Aniline and Intermolecular H atom Transfer in the 2-Amino Pyridine Dimer
DNA is composed of light-absorbing molecular units like adenine, guanine, thymine, cytosine, etc. It is well-known that DNA as a whole is photostable upon exposure to sunlight. The photostability of biomolecules suggests ...