M.Sc, Ph. D

L. N. Temple Compound , Shyambazar, Sonapatty Rajbati, Burdwan Pin: 713104

Organic Chemistry 

“APPLICATION OF GRAPH THEORY AND DENSITY FUNCTIONAL THEORY IN THE STUDY OF SOME PHYSICO-CHEMICAL   PROBLEMS”

• Graph theoretical and computational study of charge transfer complexes and organic reaction mechanisms.

1. Study of charge transfer transition in benzene-ICl complex in gas phase and in CCl4 medium by ab initio and TDDFT methods Amit S. Tiwary, Partha Sarathi Sengupta and Asok K. Mukherjee, Chem. Phys. Lett. 433 (2007) 427-433. Impact Factor-2.029, Citations-16

2. Modeling the Ground State Geometry and Estimating the Charge Transfer Transition Energy of the Toluene-ICl Molecular Complex Ab Initio and DFT Methods Amit S. Tiwary, Partha Sarathi Sengupta and Asok K. Mukherjee, J. Theor. Comput. Chem. (JTCC). 7 (2008) 331-346. Impact Factor- 0.939, Citations-04

3. Ab initio and TDDFT study of the structural and spectroscopic properties of buckybowls: Corannulene and two methylcorannulenes Amit S. Tiwary and Asok K. Mukherjee J. Mol. Struct. THEOCHEM. 859 (2008) 107-112. Impact Factor- 2.011, Citations-29

4. Charge transfer interaction of 4-acetamidophenol (paracetamol) with 2,3- dichloro-1,4-naphthoquinone: A study in aqueous ethanol medium by UV-vis spectroscopic and DFT methods Avijit Saha, Amit S. Tiwary and Asok K. Mukherjee, Spectrochim. Acta . A 71 (2008) 835-840. Impact Factor- 4.098, Citations-09

5. Construction and studies of a new class of reciprocal trees: interknitting of the Pascal’s Triangle Amit S. Tiwary, Bholanath Mandal and Asok K. Mukherjee, Mol. Phys. 106 (2008) 1813-1821. Impact Factor- 1.767, Citations-11

6. Inductive effect of methyl group in the light of HMO and DFT methods Amit S. Tiwary and Asok K. Mukherjee, J. Mol. Struct. THEOCHEM. 867 (2008) 90-94. Impact Factor- 2.011, Citations-02

7. Graph theoretical parameters for π-MO calculation of phenols from DFT- calculated energies: Application to charge-transfer complexes Amit S. Tiwary and Asok K. Mukherjee, Mol. Phys. 106 (2008) 2271-2276. Impact Factor- 1.767, Citations-04

8. Mechanism of the CH3NH2–HNO2 reaction: Ab initio DFT/TST study Amit S. Tiwary and Asok K. Mukherjee, J. Mol. Struct. THEOCHEM. 909 (2009) 57-65. Impact Factor- 2.011, Citations-11

9. Calculation of the charge transfer transition energy of the mesitylene–ICl complex by ab initio and TDDFT methods: Comparison with other methylbenzene–ICl complexes Amit S. Tiwary and Asok K. Mukherjee, Mol. Phys. 107 (2009) 2063-2070. Impact Factor- 1.767, Citations-02

10. Graph Theoretical parameters for π-MO calculation of a series of aromatic amines in the light of DFT theory: Comparison with experimental CT transition energies Amit S. Tiwary, Nipamanjari Deb and Asok K. Mukherjee, Mol. Phys. 108 (2010) 1599-1605. Impact Factor- 1.767, Citations-18

11. Calculation of Kirkwood – Frohlich correlation factor and dielectric constant of methanol using a statistical model and the Density Functional Theory Nipamanjari Deb, Amit S. Tiwary and Asok K. Mukherjee, Mol. Phys. 108 (2010) 1907-1917. Impact Factor- 1.767, Citations-05

12. Inductive effect of methyl group in a series of methylated indoles: A graph theoretical analysis in the light of density functional theory and correlation with experimental charge transfer transition energies Amit S. Tiwary and Asok K. Mukherjee, J. Chem. Sci. 125 (2013) 905-912. Impact Factor-1.406, Citations-03

13. Origin of degeneracy in the HMO eigenspectra of some π-systems with Abelian point groups Amit S. Tiwary, FOCUS 5 (2014) 80-92

14. Performance of the M06 family of functionals in prediction of the charge transfer transition energies of the naphthalene-TCNE and pyrene-TCNE molecular complexes Amit S. Tiwary and Asok K. Mukherjee, Chem. Phys. Lett. 610-611(2014) 19-22. Impact Factor-2.029, Citations-07

15. Performance of the M06 family of functionals in prediction of the charge transfer transition energies of molecular complexes of TCNE with a series of methylated indoles Amit S. Tiwary, Kakali Datta and Asok K. Mukherjee Comput. and Theoret. Chem. 1068 (2015) 123-127. Impact Factor- 1.403, Citations-06

16. Nature’s Choice of Structures: Fibonacci Sequence Amit S. Tiwary, FOCUS 17 (2016) 80-92.

17. Lucas sequence and Fibonacci triads of graphs for analysis of charge transfer spectra of complexes of a series of methylated indoles Amit S. Tiwary and Asok K. Mukherjee J. Indian Chem. Soc.93 (2016) 1115-1121

18. Prediction of charge transfer transition energies of the molecular complexes of PMDA with a series of methylbenzenes by TDDFT Amit S. Tiwary J. Indian Chem. Soc. 96 (2019) 659-665. Impact Factor-0.233, Citations-01

1. Ground State Geometry and Charge Transfer Transition Energy of the Toluene-ICl Molecular Complex: An Ab Initio and TDDFT Study, organized by Department of Chemistry, The University of Burdwan, Burdwan – 713104, 25-27^th April, 2008. 

2. Mechanism of deamination of primary aliphatic amines: A DFT/TST study, Department of Chemistry, The University of Burdwan, 20-22^nd February, 2009. 

3. Ab initio and TDDFT study of some buckybowls, Department of Chemistry, Bidhan Chandra College, Asansol, 25-26^th February, 2010. 

4. Large Hadron Collider: To understand what world is made of, Department of Physics, Netaji Mahavidyalaya, Arambagh, Hooghly, 6-7^th January, 2012. 

5. Mechanism of deamination of cytosine by Nitrous Acid: Ab initio DFT/TST study, Dept. of Chem., MUC Women’s College, Burdwan, 4-5^th Dec, 2013. 

6. Theoretical Modelling: A green compliment to experiments - Deamination of Cytosine to Uracil as a test case, Dept. of Chem. AKPC Mahavidyalaya, Bengai, Hooghly, 8-9^th Oct, 2015.

         Completed two Minor Research Projects under the financial assistance of UGC, New Delhi. 

1. Following the path of reaction between primary amines and Nitrous acid by ab-initio and density Functional Theory (Project Sanction Letter No: F.PSW-106/06-07(ERO) dated 10.02.2007) during the period March 2007- Feb-2009.
2. 2. Charge Transfer Interaction of Biomolecules: Theoretical Study using recent functional of DFT (Project Sanction Letter No: F.PSW-038/15-16(ERO) dated 03.02.2017) during the period March 2017- Feb-2019

1.  Qualified GATE (Graduate Aptitude Test in Engineering, 2000)
2.  Qualified Lectureship-NET in the Joint CSIR-UGC National Eligibility Test (June, 2000)
3.  Qualified Lectureship-NET in the Joint CSIR-UGC National Eligibility Test (July, 2001)
4.  Qualified JRF-NET in the Joint CSIR-UGC National Eligibility Test (December, 2001)