• Main Group Chemistry and Molecular Magnetism

M.sc Students

Name: Aastha Kochhar
Roll No: CY21C027
Phone No: 9115184141
Email: cy21c001@smail.iitm.ac.in, aasthakochhar@gmail.com
Project-Title: Research - theoretical studies of modelled 3d metal complexes for N2 activation using computational techniques.
Name: Avani Sahu
Roll No: CY21C010
Phone No: 7982307753
Email: cy21c010@smail.iitm.ac.in, avanisahu18@gmail.com
Project-Title: Theoretical study on 3-d metal complexes (Vanadium, Manganese and Cobalt) for N2 activation which have been studied under computational methods such as NBO, QTAIM, and EDA-NOCV at the BP86-D3(BJ)/def2TZVPP level of theory.
Name: Kratika Raghuvanshi
Roll No: CY21C027
Phone No: 9174903602
Email: cy21c027@smail.iitm.ac.in
Project-Title: Theoretical studies of 3d metal based modelled complexes for N2 activation.
Name: Sonia
Roll No: CY21C058
Phone No: 9174903602
Email: cy21c058@smail.iitm.ac.in
Project-Title: Computational study of Dinitrogen Binding Relevant to FeMoco of Nitrogenase: Clear Visualization of σ-Donation and π-Backdonation from Deformation Electron Densities around Carbon-metal (M=Mn, Fe, Ni, Co) Site.
Name:: Prabhudatta Mishra
Roll No: CY20C033
Ph: 9348261988
Email: cy20c033@smail.iitm.ac.in
Project title: M−N2 Bond [M= Fe, Co] containing a redox non-innocent ligand: Estimation of intrinsic interaction energy and pairwise stabilization and pairwise stabilization energy by EDA-NOCV calculations.
Current position: Trainee scientific officer in BARC.
Name: Sunil Kumar
Roll No: CY20C053
Email: cy20c053@smail.iitm.ac.in
Ph: 9518810266
Project title: Slow Spin Relaxation in Co(II)-complex with N2O¬2 Donor Set: A Computational and Experimental Study.
Current Position: Chemistry Lecturer in FIITJEE.
Name: Chandan Panigrahy
Roll No: CY20C013
Ph: +91 6370 051 575
Email: cy20c013@smail.iitm.ac.in
Project title: DFT Calculations and QTAIM Analysis of MN2 Bond (M= Fe, Os, Ru): Estimation of Intrinsic Interaction Energy and Pairwise Stabilization Energy by EDA-NOCV Calculations.
Current Position: Chemistry Lecturer in FIITJEE.
Name: NalinekantaSwain
Roll No: CY20C026
Ph: 72052 47464
Email: cy20c026@smail.iitm.ac.in
Project title: DFT Calculations and QTAIM Analyses of E−Ni−N2 and E−Ni−H2 Bonds [E = B, Al, Ga, In]: Figuring out the role of E-Atom in N2 and H2 Binding by EDA-NOCV Calculations.
Roll No: CY20C034
Ph: 7007804426
Email: cy20c034@smail.iitm.ac.in
Project title: Slowing down of spin reorientation of vanadium(IV) ion: DFT, ab initio calculations, and EPR studies.
Current Position: Ph.D. in Machine Learning assisted computational heterogenous catalysis with Dr. Fanglin Che at University of Massachusetts Lowell.
Name: Akshay Chauhan
Roll No: CY20C006
Ph: 9267913071
Email: cy20c006@smail.iitm.ac.in
Project title: Estimation of Intrinsic Interaction Energy and Pairwise Stabilization Energy of V(III)-N2 Bond by DFT Calculations and EDA-NOCV Analysis.
Current Position: Chemistry Lecturer in FIITJEE.
Name: Pankhuri Jain
Roll No: CY20C031
Ph: 9717547482
Email: cy20c031@smail.iitm.ac.in
Project title: Estimation of Intrinsic Energy and Pairwise Stabilization Energy by EDA-NOCV Calculations of Stable M-N2/CO/cp Bonds [M = Mn, Re]: The Inter-Dependency of Ligands on N2 Binding.
Current Position: Associate QA Scientist II, at Schrödinger, Hyderabad.
Name: Raj Kumar Mandal
Project thesis: Structure and magnetic properties of Cu and Dy containing Schiff base complexes (CSIR-JRF, GATE) Placed in ONGC
Year: 2016-2017
Name: Rabi Shankar Sarkar
Project thesis: Ni and Zn based Schiff base complexes and their photophysical properties
Year: 2016-2017
Name: Sourabh Yadhav
Project thesis: Magnetic behaviour and solvatochromism of Co-coordinated Schiff base complex
Year: 2016-2017
Name: Diganta Barman
Project thesis: Synthesis and characterization of CeIII and YIII complexes
Year: 2017-2018
Name: Bhagyalaxmi Sahu
Project thesis: Theoretical Study of electron mediated reaction mechanism of Si-caaC compounds (CSIR-JRF, GATE)