Shridhar R. Gadre

17 papers Journal 17
YearRankTypeTitle / Venue / Authors
2024 J jnl
Hydrogen bond energy estimation (H-BEE) in large molecular clusters: A Python program for quantum chemical investigations.
J. Comput. Chem.
Mini Bharati Ahirwar, Subodh Khire, Shridhar R. Gadre, Milind M. Deshmukh
2023 J jnl
Development and testing of an algorithm for efficient MP2/CCSD(T) energy estimation of molecular clusters with the 2-body approach.
J. Comput. Chem.
Subodh Khire, Shridhar R. Gadre
2022 J jnl
DAMQT 3: Advanced suite for the analysis of molecular density and related properties in large systems.
Comput. Phys. Commun.
Anmol Kumar, Rafael López, Frank Martinez, Guillermo Ramírez, Ignacio Ema, David Zorrilla, Sachin D. Yeole, Shridhar R. Gadre
2022 J jnl
MTASpec software for calculating the vibrational IR and Raman spectra of large molecules at
Comput. Phys. Commun.
Subodh Khire, Nityananda Sahu, Shridhar R. Gadre
2018 J jnl
Electrostatics for probing lone pairs and their interactions.
J. Comput. Chem.
Padinjare Veetil Bijina, Cherumuttathu H. Suresh, Shridhar R. Gadre
2018 J jnl
PAREMD: A parallel program for the evaluation of momentum space properties of atoms and molecules.
Comput. Phys. Commun.
Deep Raj Meena, Shridhar R. Gadre, P. Balanarayan
2018 J jnl
Preface.
J. Comput. Chem.
Shridhar R. Gadre, C. H. Suresh
2017 J jnl
Topology of molecular electron density and electrostatic potential with DAMQT.
Comput. Phys. Commun.
Rafael López, Jaime Fernández Rico, Guillermo Ramírez, Ignacio Ema, David Zorrilla, Anmol Kumar, Sachin D. Yeole, Shridhar R. Gadre
2015 J jnl
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.
Anmol Kumar, Sachin D. Yeole, Shridhar R. Gadre, Rafael López, Jaime Fernández Rico, Guillermo Ramírez, Ignacio Ema, David Zorrilla
2011 J jnl
Intramolecular hydrogen bond energy and cooperative interactions in α-, β-, and γ-cyclodextrin conformers.
J. Comput. Chem.
Milind M. Deshmukh, Libero J. Bartolotti, Shridhar R. Gadre
2010 J jnl
Molecular tailoring approach in conjunction with MP2 and Ri-MP2 codes: A comparison with fragment molecular orbital method.
J. Comput. Chem.
Anuja P. Rahalkar, Michio Katouda, Shridhar R. Gadre, Shigeru Nagase
2009 J jnl
WebMTA: A web-interface for
J. Comput. Chem.
Ritwik Kavathekar, Subodh Khire, V. Ganesh, Anuja P. Rahalkar, Shridhar R. Gadre
2008 J jnl
WebProp: Web interface for
J. Comput. Chem.
V. Ganesh, Ritwik Kavathekar, Anuja P. Rahalkar, Shridhar R. Gadre
2003 J jnl
Ab initio quality one-electron properties of large molecules: Development and testing of molecular tailoring approach.
J. Comput. Chem.
K. Babu, Shridhar R. Gadre
2003 J jnl
Foreword.
J. Comput. Chem.
Shridhar R. Gadre
1993 J jnl
Development of a restricted Hartree - Fock program INDMOL on PARAM: A highly parallel computer.
J. Comput. Chem.
Rajendra N. Shirsat, Ajay C. Limaye, Shridhar R. Gadre
1991 J jnl
Computation of Molecular Electrostatic Potential: an Efficient Algorithm and Parallelization.
Comput. Chem.
Shridhar R. Gadre, Sangeeta Bapat, Indira Shrivastava