List of Publications

INTERNATIONAL SCI JOURNALS

  1. Esha V. Shah and Debesh R. Roy, 'A Comparative DFT Study on Electronic, Thermodynamic and Optical Properties of Telluride Compounds', Computational Materials Science (Elsevier Science), 88 (2014) 156-162.
  2. Vipin Kumar, Esha V. Shah and Debesh R. Roy, ‘DFT Investigation on A4B4 (A=Cu, Ag; B=As, Sn) Metal-Semiconductor Alloys for Potential Nanomaterials’, Physica E (Elsevier Science), 68 (2015) 224-231.
  3. Esha V. Shah and Debesh R. Roy, ‘Structure, electronic properties, aromaticity and dynamics of M3N@C80 and M2C2@C82 (M=Sc, Y): A density functional study’, Physica E (Elsevier Science), 70 (2015) 157-164.
  4. Esha. V. Shah and Debesh. R. Roy, ‘Sc3N and Sc2C2 Encapsulated B40: Smarter than its carbon analogue’, Physica E (Elsevier Science), 84 (2016) 354-360.
  5. Esha V. Shah and Debesh R. Roy, ‘Hexagonal thallium nitride in (TlX)2n+1H2n+4 [X = N, P, As; n = 1–5] cluster series: A promising building motif for future smart nanomaterials’, Mater. Chem. Phys. (Elsevier Science), 200 (2017) 368-375.
  6. D. R. Roy, E. V. Shah and S. M. Roy, 'Optical Activity of Co-Poprhyrin in the Light of IR and Raman Spectroscopy: A Critical DFT Investigation', Spectrochim. Acta A (Elsevier Science), 190 (2017) 121-128.
  7. Esha V. Shah and Debesh R. Roy, ‘Magnetic Switching in Crx (x=2-8) and its Oxide Cluster Series’, J. Mag. Mag. Mater. (Elsevier Science), 451 (2017) 32-37.
  8. Esha V. Shah, Chetna M. Patel and Debesh R. Roy, ‘Structure, Electronic, Optical and thermodynamic behavior on the Polymerization of PMMA: A DFT Investigation’, Comp. Biol. Chem. (Elsevier Science) (In Press, 2017).
  9. Esha V. Shah, Vipin Kumar, Bhumika K. Sharma, Kaptan Rajput, Vilas P. Chaudhary and Debesh R. Roy, ‘Co-Tetraphenylporphyrin (Co-TPP) in TM-TPP (TM= Fe, Co, Ni, Cu and Zn) series: A New Optical Material under DFT’, J. Mol. Model. (Springer Science), 24 (239) (2018) 1-7.
  10. Esha V. Shah and Debesh R. Roy, ‘Density functional investigation on hexagonal nanosheets and bulk thallium nitrides for possible thermoelectric applications’, Appl. Nanosci. (Springer Science), (2018) 1-10.
  11. Esha V. Shah, Vipin Kumar and Debesh R. Roy, ‘Comparative Density Functional Study on the Group II-VI semiconductors MSe and MTe (M=Zn, Cd)’, Ready for Communication (2017).
  12. Esha V. Shah and Debesh R. Roy, ‘M3N (M=Gd, Eu, Tb) Encapsulated B80: Potential Magnetic Agents for High Contrast Imaging’, Ready for Communication (2017).
  13. Esha V. Shah, Sanjeev K. Gupta, Debesh R Roy and Ralph H. Scheicher, ‘Electronic Transport Properties of Parallel Base Pairs’, Ready for Communication (2017).


INTERNATIONAL CONFERENCE PROCEEDINGS

  1. Esha V. Shah, Vipin Kumar and Debesh R. Roy, DFT Investigation on Structure, Electronic and Magnetic Properties of Crn (n=2-8) Clusters, Proc. of ICC-2015, Bikaner, AIP Conf. Proc., 1728 (2016) 020605.
  2. Vipin Kumar, Esha V. Shah and Debesh R. Roy, Electronic Properties of Hexagonal Gallium Phosphide: A DFT Investigation, Proc. of 60th DAE SSPS 2015, Noida, AIP Conf. Proc., 1731 (2016) 120026.
  3. Esha V. Shah and Debesh R. Roy, Tl4Mg3 in TlxMg3 (x = 1-6) Series: A Bimetallic Magic Cluster for Novel Cluster Assembled Nanomaterials, Proc. of 61st DAE SSPS, Bhubaneswar, AIP Conf. Proc., 1832 (2017) 050100.
  4. Esha V. Shah and Debesh R. Roy, Electronic Structure and Optical Properties of Metal Doped Tetraphenylporphyrins, Proc. of ICC-2017, Bikaner, AIP Conf. Proc., 1953 (2018) 110029.
  5. Esha V. Shah and Debesh R. Roy, The Structure, Electronic, Spectroscopic and Non-linear Optical Properties of Metal (Mg, Cu and Zn) Doped Poprhyrins: A DFT Investigation, ICSPPCB-2018, Silchar, Conf. e-Proc., (2018).


BOOK CHAPTERS

Title: Density Functional Investigation on M3N@C80 and M2C2@C82 (M=Sc, Y)

In: ‘Physics and Chemistry' section of 'Chemical Functionalization of Carbon Nanomaterials: Chemistry and Applications

Authors: Debesh R. Roy and Esha V. Shah

Ed.: Vijay K. Thakur

Publisher: Taylor & Francis: New York, 2014. DOI: 10.1201/b18724-15