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Debesh Ranjan Roy - Publications

Affiliations: 
2010- S. V. National Institute of Technology, Surat 
Area:
Biophysics, nanomaterials
Website:
https://sites.google.com/site/iit08drr/home
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61 high-probability publications. We are testing a new system for linking publications to authors. You can help! If you notice any inaccuracies, please sign in and mark papers as correct or incorrect matches. If you identify any major omissions or other inaccuracies in the publication list, please let us know.

Year Citation  Score
2021 Rajput K, He J, Frauenheim T, Roy DR. Monolayer PC: A promising material for environmentally toxic nitrogen-containing multi gases. Journal of Hazardous Materials. 422: 126761. PMID 34418836 DOI: 10.1016/j.jhazmat.2021.126761  0.673
2021 Kumar V, Dey A, Thomas S, Asle Zaeem M, Roy DR. Hydrogen-induced tunable electronic and optical properties of a two-dimensional penta-PtN monolayer. Physical Chemistry Chemical Physics : Pccp. PMID 33889892 DOI: 10.1039/d1cp00681a  0.483
2020 Kumar V, Roy DR. Strain-induced band modulation and excellent stability, transport and optical properties of penta-MP (M = Ni, Pd, and Pt) monolayers. Nanoscale Advances. 2: 4566-4580. PMID 36132893 DOI: 10.1039/d0na00503g  0.448
2020 Kumar V, Roy DR. Strain-induced band modulation and excellent stability, transport and optical properties of penta-MP (M = Ni, Pd, and Pt) monolayers. Nanoscale Advances. 2: 4566-4580. PMID 36132893 DOI: 10.1039/d0na00503g  0.448
2020 Kumar V, Azhikodan D, Roy DR. 2D SbC monolayer: A promising material for the recyclable gas sensor for environmentally toxic nitrogen-containing gases (NCGs). Journal of Hazardous Materials. 124168. PMID 33158657 DOI: 10.1016/j.jhazmat.2020.124168  0.443
2020 Rajput K, Roy DR. 2D PC as a promising thermoelectric material. Physical Chemistry Chemical Physics : Pccp. PMID 32266903 DOI: 10.1039/D0Cp00527D  0.697
2020 Rajput K, Roy DR. Hybrid CaS/CaSe bilayer as a wide temperature range thermoelectric material Physica E: Low-Dimensional Systems and Nanostructures. 119: 114014. DOI: 10.1016/J.Physe.2020.114014  0.343
2020 Rajput K, Roy DR. Structure, stability, electronic and thermoelectric properties of strontium chalcogenides Physica E-Low-Dimensional Systems & Nanostructures. 119: 113965. DOI: 10.1016/J.Physe.2020.113965  0.346
2020 Rajput K, Kumar V, Roy DR. Heterobilayer CaS/CaSe: A promising sensor for environmental toxic NO2 gas with high selectivity and sensitivity Applied Surface Science. 528: 146996. DOI: 10.1016/J.Apsusc.2020.146996  0.483
2019 Kumar V, Roy DR. Single-layer stanane as potential gas sensor for NO2, SO2, CO2 and NH3 under DFT investigation Physica E: Low-Dimensional Systems and Nanostructures. 110: 100-106. DOI: 10.1016/J.Physe.2019.02.001  0.319
2019 Roy SM, Sharma BK, Roy DR. Biological activity of some ACAT inhibitors in the light of DFT-based quantum descriptors Structural Chemistry. 30: 2379-2387. DOI: 10.1007/S11224-019-01348-3  0.607
2018 Shah EV, Kumar V, Sharma BK, Rajput K, Chaudhary VP, Roy DR. Co-Tetraphenylporphyrin (co-TPP) in TM-TPP (TM = Fe, Co, Ni, Cu, and Zn) series: a new optical material under DFT. Journal of Molecular Modeling. 24: 239. PMID 30120570 DOI: 10.1007/s00894-018-3783-8  0.752
2018 Sharma BK, Roy DR. Toxicity of polyhalogenated dibenzo-p-furans in the light of nucleic acid bases interaction. Computational Biology and Chemistry. 76: 225-231. PMID 30075463 DOI: 10.1016/J.Compbiolchem.2018.07.004  0.62
2018 Sharma BK, Patel K, Roy DR. Synthesis, Physicochemical Characterizations and Antimicrobial Activity of CuO Nanoparticles Current Nanomaterials. 3: 121-125. DOI: 10.2174/2405461503666180801124409  0.497
2018 Sharma BK, Shah DV, Roy DR. Green synthesis of CuO nanoparticles using Azadirachta indica and its antibacterial activity for medicinal applications Materials Research Express. 5: 095033. DOI: 10.1088/2053-1591/AAD91D  0.499
2018 Shah EV, Roy DR. Magnetic switching in Cr (x = 2–8) and its oxide cluster series Journal of Magnetism and Magnetic Materials. 451: 32-37. DOI: 10.1016/J.Jmmm.2017.10.084  0.737
2018 Shah EV, Roy DR. Density functional investigation on hexagonal nanosheets and bulk thallium nitrides for possible thermoelectric applications Applied Nanoscience. 9: 33-42. DOI: 10.1007/S13204-018-0884-8  0.765
2018 Kumar V, Roy DR. Structure, bonding, stability, electronic, thermodynamic and thermoelectric properties of six different phases of indium nitride Journal of Materials Science. 53: 8302-8313. DOI: 10.1007/S10853-018-2176-9  0.352
2017 Shah EV, Patel CM, Roy DR. Structure, electronic, optical and thermodynamic behavior on the polymerization of PMMA: A DFT investigation. Computational Biology and Chemistry. PMID 29276009 DOI: 10.1016/J.Compbiolchem.2017.10.013  0.752
2017 Roy DR, Shah EV, Mondal Roy S. Optical activity of Co-porphyrin in the light of IR and Raman spectroscopy: A critical DFT investigation. Spectrochimica Acta. Part a, Molecular and Biomolecular Spectroscopy. 190: 121-128. PMID 28922637 DOI: 10.1016/J.Saa.2017.08.069  0.765
2017 Mishra V, Sagdeo A, Kumar V, Warshi MK, Rai HM, Saxena SK, Roy DR, Mishra V, Kumar R, Sagdeo PR. Electronic and optical properties of BaTiO3 across tetragonal to cubic phase transition: An experimental and theoretical investigation Journal of Applied Physics. 122: 65105. DOI: 10.1063/1.4997939  0.314
2017 Shah EV, Roy DR. Hexagonal thallium nitride in (TlX) 2n+1 H 2n+4 [X = N, P, As; n  = 1–5] cluster series: A promising building motif for future smart nanomaterials Materials Chemistry and Physics. 200: 368-375. DOI: 10.1016/J.Matchemphys.2017.07.090  0.738
2016 Kumar V, Shah EV, Roy DR. Electronic properties of hexagonal gallium phosphide: A DFT investigation Aip Conference Proceedings. 1731. DOI: 10.1063/1.4948098  0.736
2016 Shah EV, Roy DR. Sc 3 N and Sc 2 C 2 encapsulated B 40 : Smarter than its carbon analogue Physica E: Low-Dimensional Systems and Nanostructures. 84: 354-360. DOI: 10.1016/J.Physe.2016.08.002  0.738
2016 Kumar V, Shaikh M, Roy DR. 2D and bulk h-MgSe materials from MgmSen (m, n = 1-3) clusters: Density functional investigation Journal of Alloys and Compounds. 687: 130-134. DOI: 10.1016/J.Jallcom.2016.06.059  0.407
2015 Van Dijk CN, Roy DR, Fielicke A, Rasing T, Reber AC, Khanna SN, Kirilyuk A. Structure investigation of CoxO y + (x=3-6, y=3-8) clusters by IR vibrational spectroscopy and DFT calculations European Physical Journal D. 68. DOI: 10.1140/Epjd/E2014-50503-X  0.315
2015 Kumar V, Shah EV, Roy DR. DFT investigation on A4B4 (A=Cu, Ag; B=As, Sn) metal–semiconductor alloy clusters for potential nanomaterials Physica E: Low-Dimensional Systems and Nanostructures. 68: 224-231. DOI: 10.1016/J.Physe.2014.12.020  0.753
2014 Shah EV, Roy DR. A comparative DFT study on electronic, thermodynamic and optical properties of telluride compounds Computational Materials Science. 88: 156-162. DOI: 10.1016/J.Commatsci.2014.03.013  0.755
2011 Köster AM, Calaminici P, Orgaz E, Roy DR, Reveles JU, Khanna SN. On the ground state of Pd13. Journal of the American Chemical Society. 133: 12192-6. PMID 21711047 DOI: 10.1021/Ja203889R  0.359
2010 Giri S, Roy DR, Duley S, Chakraborty A, Parthasarathi R, Elango M, Vijayaraj R, Subramanian V, Islas R, Merino G, Chattaraj PK. Bonding, aromaticity, and structure of trigonal dianion metal clusters. Journal of Computational Chemistry. 31: 1815-21. PMID 19921693 DOI: 10.1002/Jcc.21452  0.659
2010 Reveles JU, Sen P, Pradhan K, Roy DR, Khanna SN. Effect of Electronic and Geometric Shell Closures on the Stability of Neutral and Anionic TiNan (n = 1−13) Clusters The Journal of Physical Chemistry C. 114: 10739-10744. DOI: 10.1021/Jp101757N  0.388
2009 Roy DR, Giri S, Chattaraj PK. Arsenic toxicity: an atom counting and electrophilicity-based protocol. Molecular Diversity. 13: 551-6. PMID 19326252 DOI: 10.1007/S11030-009-9133-0  0.656
2008 Khatua S, Roy DR, Bultinck P, Bhattacharjee M, Chattaraj PK. Aromaticity in cyclic alkali clusters. Physical Chemistry Chemical Physics : Pccp. 10: 2461-74. PMID 18446246 DOI: 10.1039/B718176K  0.521
2008 Roy DR, Chattaraj PK. Reactivity, selectivity, and aromaticity of Be3(2-) and its complexes. The Journal of Physical Chemistry. A. 112: 1612-21. PMID 18229905 DOI: 10.1021/Jp710820C  0.548
2008 Khatua S, Roy DR, Bhattacharjee M, Chattaraj PK. Aromaticity in alkali metal clusters: Role of the metalloligand and the size of the metal ion Journal of Computational Methods in Sciences and Engineering. 7: 395-408. DOI: 10.3233/Jcm-2007-75-606  0.522
2008 Roy D, Bultinck P, Subramanian V, Chattaraj P. Bonding, reactivity and aromaticity in the light of the multicenter indices Journal of Molecular Structure: Theochem. 854: 35-39. DOI: 10.1016/J.Theochem.2007.12.042  0.516
2008 Chattaraj PK, Roy DR, Duley S. Bonding and aromaticity in an all-metal sandwich-like compound, Be82- Chemical Physics Letters. 460: 382-385. DOI: 10.1016/J.Cplett.2008.06.005  0.519
2008 Giri S, Roy D, Van Damme S, Bultinck P, Subramanian V, Chattaraj P. An Atom Counting QSPR Protocol Qsar & Combinatorial Science. 27: 398-398. DOI: 10.1002/Qsar.200890010  0.662
2008 Roy DR, Chattaraj PK. ChemInform Abstract: Reactivity, Selectivity, and Aromaticity of Be32-and Its Complexes Cheminform. 39. DOI: 10.1002/CHIN.200819001  0.375
2007 Padmanabhan J, Parthasarathi R, Elango M, Subramanian V, Krishnamoorthy BS, Gutierrez-Oliva S, Toro-Labbé A, Roy DR, Chattaraj PK. Multiphilic descriptor for chemical reactivity and selectivity. The Journal of Physical Chemistry. A. 111: 9130-8. PMID 17715901 DOI: 10.1021/Jp0718909  0.515
2007 Chattaraj PK, Roy DR. Aromaticity in polyacene analogues of inorganic ring compounds. The Journal of Physical Chemistry. A. 111: 4684-96. PMID 17480062 DOI: 10.1021/Jp071030S  0.522
2007 Roy DR, Pal N, Mitra A, Bultinck P, Parthasarathi R, Subramanian V, Chattaraj PK. An atom counting strategy towards analyzing the biological activity of sex hormones. European Journal of Medicinal Chemistry. 42: 1365-9. PMID 17416442 DOI: 10.1016/J.Ejmech.2007.01.028  0.508
2007 Khatua S, Roy DR, Chattaraj PK, Bhattacharjee M. Synthesis and structure of 1-D Na6 cluster chain with short Na-Na distance: organic like aromaticity in inorganic metal cluster. Chemical Communications (Cambridge, England). 135-7. PMID 17180224 DOI: 10.1039/B611693K  0.523
2007 Chattaraj PK, Roy DR. A possible union of chemical bonding, reactivity, and kinetics. The Journal of Physical Chemistry. A. 110: 11401-3. PMID 17020249 DOI: 10.1021/Jp0649293  0.474
2007 Chattaraj PK, Roy DR, Elango M, Subramanian V. Stability and reactivity of all-metal aromatic and antiaromatic systems in light of the principles of maximum hardness and minimum polarizability. The Journal of Physical Chemistry. A. 109: 9590-7. PMID 16866412 DOI: 10.1021/Jp0540196  0.511
2007 Chattaraj PK, Roy DR. Local descriptors around a transition state: a link between chemical bonding and reactivity. The Journal of Physical Chemistry. A. 109: 3771-2. PMID 16833691 DOI: 10.1021/Jp051118A  0.482
2007 Roy DR, Parthasarathi R, Padmanabhan J, Sarkar U, Subramanian V, Chattaraj PK. Careful scrutiny of the philicity concept. The Journal of Physical Chemistry. A. 110: 1084-93. PMID 16420012 DOI: 10.1021/Jp053641V  0.46
2007 Chattaraj PK, Roy DR, Giri S. Electronic structure principles in static and dynamic situations Computing Letters. 3: 223-230. DOI: 10.1163/157404007782913336  0.666
2007 Chattaraj PK, Sarkar U, Roy DR. Electronic Structure Principles and Aromaticity Journal of Chemical Education. 84: 354. DOI: 10.1021/Ed084P354  0.523
2007 Chattaraj PK, Roy DR. Update 1 of: Electrophilicity Index Chemical Reviews. 107: PR46-PR74. DOI: 10.1021/Cr078014B  0.435
2007 Chattaraj P, Arun Murthy T, Giri S, Roy D. A connection between softness and magnetizability Journal of Molecular Structure: Theochem. 813: 63-65. DOI: 10.1016/J.Theochem.2007.02.035  0.657
2007 Gupta K, Roy D, Subramanian V, Chattaraj P. Are strong Brønsted acids necessarily strong Lewis acids? Journal of Molecular Structure: Theochem. 812: 13-24. DOI: 10.1016/J.Theochem.2007.02.013  0.502
2007 Chattaraj PK, Roy DR, Giri S, Mukherjee S, Subramanian V, Parthasarathi R, Bultinck P, Van Damme S. An atom counting and electrophilicity based QSTR approach Journal of Chemical Sciences. 119: 475-488. DOI: 10.1007/S12039-007-0061-1  0.669
2007 Chattaraj PK, Roy DR, Geerlings P, Torrent-Sucarrat M. Local hardness: a critical account Theoretical Chemistry Accounts. 118: 923-930. DOI: 10.1007/S00214-007-0373-8  0.494
2006 Chattaraj PK, Sarkar U, Roy DR. Electrophilicity index. Chemical Reviews. 106: 2065-91. PMID 16771443 DOI: 10.1021/cr040109f  0.363
2006 Roy DR, Sarkar U, Chattaraj PK, Mitra A, Padmanabhan J, Parthasarathi R, Subramanian V, Van Damme S, Bultinck P. Analyzing toxicity through electrophilicity. Molecular Diversity. 10: 119-31. PMID 16763875 DOI: 10.1007/S11030-005-9009-X  0.53
2006 Chattaraj P, Roy D, Elango M, Subramanian V. Chemical reactivity descriptor based aromaticity indices applied to and systems Journal of Molecular Structure: Theochem. 759: 109-110. DOI: 10.1016/J.Theochem.2005.10.041  0.488
2006 Roy D, Parthasarathi R, Subramanian V, Chattaraj P. An Electrophilicity Based Analysis of Toxicity of Aromatic Compounds TowardsTetrahymena Pyriformis Qsar & Combinatorial Science. 25: 114-122. DOI: 10.1002/Qsar.200530146  0.54
2005 Roy DR, Parthasarathi R, Maiti B, Subramanian V, Chattaraj PK. Electrophilicity as a possible descriptor for toxicity prediction. Bioorganic & Medicinal Chemistry. 13: 3405-12. PMID 15848752 DOI: 10.1016/J.Bmc.2005.03.011  0.545
2005 Parthasarathi R, Subramanian V, Roy DR, Chattaraj PK. Electrophilicity index as a possible descriptor of biological activity. Bioorganic & Medicinal Chemistry. 12: 5533-43. PMID 15465330 DOI: 10.1016/J.Bmc.2004.08.013  0.496
2005 Sarkar U, Roy DR, Chattaraj PK, Parthasarathi R, Padmanabhan J, Subramanian V. A conceptual DFT approach towards analysing toxicity Journal of Chemical Sciences. 117: 599-612. DOI: 10.1007/Bf02708367  0.559
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