Dr. Projesh Kumar Roy

C O M P U T A T I O N A L   M A T E R I A L   D I S C O V E R Y   

L A B O R A T O R Y

(@MatDisco)

S U P E R V I S O R

D R.   P R O J E S H    K U M A R    R O Y

Assistant Professor

Room No CH314, OJAS Building

Department of Chemistry

National Institute of Technology Tiruchirappalli

Tiruchirappalli 620015

 

Email: projesh@nitt.edu

            projesh.roy@gmail.com

 

Google Scholar: https://scholar.google.com/citations?user=QycvRLEAAAAJ&hl=en

 

B I O D A T A

• Post-Doctoral experience:

  • Indian Institute of Technology, Madras (2022-2024)
    • Guide: Prof. Sanjib Senapati
  • Institute of Mathematical Sciences, Chennai (2020-2022)
    • Guide: Prof. Pinaki Chaudhuri, Prof. Satyavani Vemparala
  • Indian Institute of Science, Bangalore (2019-2020)
    • Guide: Prof. Prabal K Maiti, Prof. K. Ganapathy Ayappa

• Ph.D. in Computational Chemistry:

  • University of Münster, Germany (2013-2018)
  • Guide: Prof. Andreas Heuer

• M.Sc. in Chemistry:

  • Indian Institute of Technology, Kanpur (2011-2013)
  • Guide: Prof. Nishant N. Nair

• B.Sc. (Hons.) in Chemistry:

  • Presidency college, University of Calcutta (2008-2011)

R E S E A R C H    G R A N T S

• Accepted SERB-NPDF fellowship from DST-SERB (2022-2024)
• Selected For DBT-RA fellowship (2020).
• Institute Post-Doctoral fellowship (IPDF) from IMSc, Chennai (2020-2022)
• Industrial Research Associate fellowship at IISc, Bangalore and SHELL India Inc. (2019-2020)
• International fellowship from NRW Graduate School of Chemistry, University of Münster, Germany. 

R E S E A R C H   I N T E R E S T S @MatDisco

• Computational Chemistry:

  • Carbon capture using polymeric membranes.

  • Dynamics of ring-polymers.

  • Mechanical properties of Silica.

  • Ionic-liquids.

• Theoretical Chemistry:

  • Advanced statistical mechanics.

  • Enhanced sampling techniques.

• Computational Biology:

  • p53 protein family and their role in cancer.

  • Drug-discovery using molecular docking technique.

• Artificial Intelligence and Machine Learning:

  • Structural and Rheological properties of polymers.

M A J O R   P U B L I C A T I O N S

1. Modelling the atomic arrangement of amorphous 2D silica: a network analysis; P. K. Roy, M. Heyde and A. Heuer, Phys. Chem. Chem. Phys., 2018, 20(21), 14725, DOI: 10.1039/C8CP01313F
2. Ring Statistics in 2D-silica: Effective Temperatures in Equilibrium; P. K. Roy and A. Heuer, Phys. Rev. Lett., 2019, 122(1), 016104, DOI: 10.1103/PhysRevLett.122.016104
3. Investigations on 6FDA/BPDA-DAM polymer melt properties and CO2 adsorption using molecular dynamics simulations; P. K. Roy, K. Kumar, F. M. Thakkar, A. D. Pathak, K. G. Ayappa and P. K. Maiti, J. Mem. Sci., 2020, 631, 118377, DOI: 10.1016/j.memsci.2020.118377
4. Effect of ring stiffness and ambient pressure on the dynamical slowdown in ring polymers; P. K. Roy, P. Chaudhuri, S. Vemparala, Soft Matter,  2022, 18, 2959-2967, DOI: 10.1039/D1SM01754C
5. Derivation of a statistical model for classical systems obeying fractional exclusion principle; P. K. Roy, Phys. Rev. E, 2022, 106, 014141, DOI: 10.1103/PhysRevE.106.01414

T E A C H I N G    E X P E R I E N C E

• Masters Courses

  • CH629 Polymer Chemistry (M. Sc.)
  • CH631 Electronic structure methods for molecular and solid state systems (M. Sc.)

• Bachelors Courses

  • CHIR 11 Theory (B. Tech.)
  • CHIR 12 Laboratory (B. Tech.)

R E S E A R C H    G R O U P

• Masters Students

  • Mr. Anand Venugopal (2023-2025)
  • Mr Vignesh PN (2023-2025)

O P E N    P O S I T I O N S

Internships/Ph.D./Post.Doc positions are available in my group for students with M.Sc. in Chemistry/Physics/Bio-Informatics/Chem-Informatics (any branch). Computer programming knowledge (any language) is desired but not mandatory. Kindly send your CV to projesh.roy@gmail.com / projesh@nitt.edu

 

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