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ORCIDShridhar R. Gadre
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2020 – today
- 2024
[j17]Mini Bharati Ahirwar
, Subodh Khire, Shridhar R. Gadre, Milind M. Deshmukh:
Hydrogen bond energy estimation (H-BEE) in large molecular clusters: A Python program for quantum chemical investigations. J. Comput. Chem. 45(5): 274-283 (2024)- 2023
- [j16]Subodh Khire, Shridhar R. Gadre:
Development and testing of an algorithm for efficient MP2/CCSD(T) energy estimation of molecular clusters with the 2-body approach. J. Comput. Chem. 44(3): 261-267 (2023) - 2022
- [j15]Subodh Khire, Nityananda Sahu, Shridhar R. Gadre:
MTASpec software for calculating the vibrational IR and Raman spectra of large molecules at ab initio level. Comput. Phys. Commun. 270: 108175 (2022) - [j14]Anmol Kumar, Rafael López, Frank Martinez, Guillermo Ramírez, Ignacio Ema, David Zorrilla, Sachin D. Yeole, Shridhar R. Gadre:
DAMQT 3: Advanced suite for the analysis of molecular density and related properties in large systems. Comput. Phys. Commun. 279: 108460 (2022)
2010 – 2019
- 2018
- [j13]Deep Raj Meena, Shridhar R. Gadre, P. Balanarayan:
PAREMD: A parallel program for the evaluation of momentum space properties of atoms and molecules. Comput. Phys. Commun. 224: 299-310 (2018) - [j12]Shridhar R. Gadre, C. H. Suresh:
Preface. J. Comput. Chem. 39(9): 457 (2018) - [j11]Padinjare Veetil Bijina, Cherumuttathu H. Suresh, Shridhar R. Gadre:
Electrostatics for probing lone pairs and their interactions. J. Comput. Chem. 39(9): 488-499 (2018) - 2017
- [j10]Rafael López, Jaime Fernández Rico, Guillermo Ramírez, Ignacio Ema, David Zorrilla, Anmol Kumar, Sachin D. Yeole, Shridhar R. Gadre:
Topology of molecular electron density and electrostatic potential with DAMQT. Comput. Phys. Commun. 214: 207-215 (2017) - 2015
- [j9]Anmol Kumar, Sachin D. Yeole, Shridhar R. Gadre, Rafael López, Jaime Fernández Rico, Guillermo Ramírez, Ignacio Ema, David Zorrilla:
DAMQT 2.1.0: A new version of the DAMQT package enabled with the topographical analysis of electron density and electrostatic potential in molecules. J. Comput. Chem. 36(31): 2350-2359 (2015) - 2011
- [j8]Milind M. Deshmukh, Libero J. Bartolotti, Shridhar R. Gadre:
Intramolecular hydrogen bond energy and cooperative interactions in α-, β-, and γ-cyclodextrin conformers. J. Comput. Chem. 32(14): 2996-3004 (2011) - 2010
- [j7]Anuja P. Rahalkar, Michio Katouda, Shridhar R. Gadre, Shigeru Nagase:
Molecular tailoring approach in conjunction with MP2 and Ri-MP2 codes: A comparison with fragment molecular orbital method. J. Comput. Chem. 31(13): 2405-2418 (2010)
2000 – 2009
- 2009
- [j6]Ritwik Kavathekar, Subodh Khire, V. Ganesh, Anuja P. Rahalkar, Shridhar R. Gadre:
WebMTA: A web-interface for ab initio geometry optimization of large molecules using molecular tailoring approach. J. Comput. Chem. 30(7): 1167-1173 (2009) - 2008
- [j5]V. Ganesh, Ritwik Kavathekar, Anuja P. Rahalkar, Shridhar R. Gadre:
WebProp: Web interface for ab initio calculation of molecular one-electron properties. J. Comput. Chem. 29(3): 488-495 (2008) - 2003
- [j4]Shridhar R. Gadre:
Foreword. J. Comput. Chem. 24(4): 408 (2003) - [j3]K. Babu, Shridhar R. Gadre:
Ab initio quality one-electron properties of large molecules: Development and testing of molecular tailoring approach. J. Comput. Chem. 24(4): 484-495 (2003)
1990 – 1999
- 1993
- [j2]Rajendra N. Shirsat, Ajay C. Limaye, Shridhar R. Gadre:
Development of a restricted Hartree - Fock program INDMOL on PARAM: A highly parallel computer. J. Comput. Chem. 14(4): 445-451 (1993) - 1991
- [j1]Shridhar R. Gadre, Sangeeta Bapat, Indira Shrivastava:
Computation of Molecular Electrostatic Potential: an Efficient Algorithm and Parallelization. Comput. Chem. 15(3): 203-206 (1991)
Coauthor Index
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