Structural and Electronic Properties of (Al2O3) n Clusters with n= 1–10 from First Principles Calculations AB Rahane, MD Deshpande, V Kumar The Journal of Physical Chemistry C 115 (37), 18111-18121, 2011 | 93 | 2011 |

Ab initio absorption spectra of Al_ {n}(n= 2–13) clusters MD Deshpande, DG Kanhere, I Vasiliev, RM Martin Physical Review B 68 (3), 035428, 2003 | 84 | 2003 |

Sensing Characteristics of Phosphorene Monolayers toward PH_{3} and AsH_{3} Gases upon the Introduction of Vacancy DefectsMS Mahabal, MD Deshpande, T Hussain, R Ahuja The Journal of Physical Chemistry C 120 (36), 20428-20436, 2016 | 78 | 2016 |

Structures, energetics, and magnetic properties of Ni_ {n} B clusters with n= 1–8, 12 M Deshpande, DG Kanhere, R Pandey Physical Review A 71 (6), 063202, 2005 | 62 | 2005 |

Cs2TlBiI6: a new lead-free halide double perovskite with direct band gap S Nair, M Deshpande, V Shah, S Ghaisas, S Jadkar Journal of Physics: Condensed Matter 31 (44), 445902, 2019 | 58 | 2019 |

Structural, energetic, electronic, bonding, and vibrational properties of Ga3O, Ga3O2, Ga3O3, Ga2O3, and GaO3 clusters S Gowtham, M Deshpande, A Costales, R Pandey The Journal of Physical Chemistry B 109 (31), 14836-14844, 2005 | 51 | 2005 |

First-Principles Study of Nanoparticle–Biomolecular Interactions: Anchoring of a (ZnO) 12 Cluster on Nucleobases V Shewale, P Joshi, S Mukhopadhyay, M Deshpande, R Pandey, ... The Journal of Physical Chemistry C 115 (21), 10426-10430, 2011 | 50 | 2011 |

Ground-state geometries and stability of impurity doped clusters: Li_ {n} Be and Li_ {n} Mg (n= 1–12) M Deshpande, A Dhavale, RR Zop, S Chacko, DG Kanhere Physical Review A 62 (6), 063202, 2000 | 49 | 2000 |

A theoretical study of vibrational properties of neutral and cationic B12 clusters KC Lau, M Deshpande, R Pandey International journal of quantum chemistry 102 (5), 656-664, 2005 | 47 | 2005 |

Band gap engineering in PbO nanostructured thin films by Mn doping VN Suryawanshi, AS Varpe, MD Deshpande Thin Solid Films 645, 87-92, 2018 | 43 | 2018 |

Density-functional study of structural and electronic properties of Na_ {n} Li and Li_ {n} Na (1<~ n<~ 12) clusters MD Deshpande, DG Kanhere, I Vasiliev, RM Martin Physical Review A 65 (3), 033202, 2002 | 42 | 2002 |

A theoretical study of electronic and vibrational properties of neutral, cationic, and anionic B24 clusters KC Lau, M Deshpande, R Pati, R Pandey International journal of quantum chemistry 103 (6), 866-874, 2005 | 40 | 2005 |

Structural and electronic properties of aluminum-based binary clusters S Chacko, M Deshpande, DG Kanhere Physical Review B 64 (15), 155409, 2001 | 36 | 2001 |

Binding strength of sodium ions in cellulose for different water contents MD Deshpande, RH Scheicher, R Ahuja, R Pandey The Journal of Physical Chemistry B 112 (30), 8985-8989, 2008 | 33 | 2008 |

Structure, energetics, electronic, and hydration properties of neutral and anionic Al3O6, Al3O7, and Al3O8 clusters S Gowtham, KC Lau, M Deshpande, R Pandey, AK Gianotto, ... The Journal of Physical Chemistry A 108 (23), 5081-5090, 2004 | 32 | 2004 |

Density Functional Calculations of the Structural and Electronic Properties of (Y_{2}O_{3})_{n}^{0,±1} Clusters with *n* = 1–10AB Rahane, PA Murkute, MD Deshpande, V Kumar The Journal of Physical Chemistry A 117 (26), 5542-5550, 2013 | 30 | 2013 |

Sensing Characteristics of a Graphene‐like Boron Carbide Monolayer towards Selected Toxic Gases MS Mahabal, MD Deshpande, T Hussain, R Ahuja ChemPhysChem 16 (16), 3511-3517, 2015 | 28 | 2015 |

Investigating CO2 storage properties of C2N monolayer functionalized with small metal clusters SS Deshpande, MD Deshpande, T Hussain, R Ahuja Journal of CO2 Utilization 35, 1-13, 2020 | 24 | 2020 |

Magnetic properties of Ni _ {13-n}Al _{n} clusters with n= 0–13 MD Deshpande, R Pandey, MA Blanco, A Khalkar Journal of Nanoparticle Research 12 (4), 1129-1136, 2010 | 24* | 2010 |

The electronic and optical properties of monovalent atom-doped ZnO monolayers: the density functional theory SY Wakhare, MD Deshpande Bulletin of Materials Science 42 (5), 206, 2019 | 23 | 2019 |