| Optical activity of Co-porphyrin in the light of IR and Raman spectroscopy: A critical DFT investigation DR Roy, EV Shah, SM Roy Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy 190, 121-128, 2018 | 41 | 2018 |
| Structure, electronic, optical and thermodynamic behavior on the polymerization of PMMA: A DFT investigation EV Shah, CM Patel, DR Roy Computational biology and chemistry 72, 192-198, 2018 | 14 | 2018 |
| Sc3N and Sc2C2 encapsulated B40: smarter than its carbon analogue EV Shah, DR Roy Physica E: Low-dimensional Systems and Nanostructures 84, 354-360, 2016 | 14 | 2016 |
| DFT investigation on A4B4 (A= Cu, Ag; B= As, Sn) metal–semiconductor alloy clusters for potential nanomaterials V Kumar, EV Shah, DR Roy Physica E: Low-dimensional Systems and Nanostructures 68, 224-231, 2015 | 12 | 2015 |
| A comparative DFT study on electronic, thermodynamic and optical properties of telluride compounds EV Shah, DR Roy Computational Materials Science 88, 156-162, 2014 | 12 | 2014 |
| Co-Tetraphenylporphyrin (co-TPP) in TM-TPP (TM= Fe, Co, Ni, Cu, and Zn) series: a new optical material under DFT EV Shah, V Kumar, BK Sharma, K Rajput, VP Chaudhary, DR Roy Journal of molecular modeling 24 (9), 239, 2018 | 11 | 2018 |
| Density functional investigation on hexagonal nanosheets and bulk thallium nitrides for possible thermoelectric applications EV Shah, DR Roy Applied Nanoscience, 1-10, 2018 | 10 | 2018 |
| 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 EV Shah, DR Roy Materials Chemistry and Physics 200, 368-375, 2017 | 7 | 2017 |
| Electronic properties of hexagonal gallium phosphide: A DFT investigation V Kumar, EV Shah, DR Roy AIP Conference Proceedings 1731 (1), 120026, 2016 | 6 | 2016 |
| Magnetic switching in Crx (x = 2–8) and its oxide cluster series EV Shah, DR Roy Journal of Magnetism and Magnetic Materials 451, 32-37, 2018 | 5 | 2018 |
| Structure, electronic properties, aromaticity and dynamics of M3N@ C80 and M2C2@ C82 (M= Sc, Y): A density functional study EV Shah, DR Roy Physica E: Low-dimensional Systems and Nanostructures 70, 157-164, 2015 | 4 | 2015 |
| Electronic structure and optical properties of metal doped tetraphenylporphyrins EV Shah, DR Roy AIP Conference Proceedings 1953 (1), 110029, 2018 | 3 | 2018 |
| DFT investigation on structure, electronic and magnetic properties of Crn (n=2-8) clusters EV Shah, V Kumar, DR Roy AIP Conference Proceedings 1728 (1), 020605, 2016 | 2 | 2016 |
| Tl4Mg3 in TlxMg3 (x = 1–6) series: A bimetallic magic cluster for novel cluster assembled nanomaterials EV Shah, DR Roy AIP Conference Proceedings 1832 (1), 050100, 2017 | | 2017 |
| -Density Functional Investigation on M3N@ C80 and M2C2@ C82 (M= Sc, Y) DR Roy, EV Shah Chemical Functionalization of Carbon Nanomaterials, 360-367, 2015 | | 2015 |
