List of Publications
INTERNATIONAL SCI JOURNALS
INTERNATIONAL SCI JOURNALS
- 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.
- 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.
- 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.
- 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.
- 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.
- 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.
- 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.
- 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).
- 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.
- 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.
- 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).
- 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).
- 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
INTERNATIONAL CONFERENCE PROCEEDINGS
- 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.
- 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.
- 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.
- 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.
- 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
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