Shridhar R. Gadre

According to our database, Shridhar R. Gadre authored at least 17 papers between 1991 and 2024.

Collaborative distances:

• Dijkstra number of five.
• Erdős number of five.

2024

Hydrogen bond energy estimation (H-BEE) in large molecular clusters: A Python program for quantum chemical investigations.

Mini Bharati Ahirwar, Subodh Khire, Shridhar R. Gadre, Milind M. Deshmukh

J. Comput. Chem., 2024

2023

Development and testing of an algorithm for efficient MP2/CCSD(T) energy estimation of molecular clusters with the 2-body approach.

Subodh Khire, Shridhar R. Gadre

J. Comput. Chem., January, 2023

2022

DAMQT 3: Advanced suite for the analysis of molecular density and related properties in large systems.

Anmol Kumar, Rafael López, Frank Martinez, Guillermo Ramírez, Ignacio Ema, David Zorrilla, Sachin D. Yeole, Shridhar R. Gadre

Comput. Phys. Commun., 2022

MTASpec software for calculating the vibrational IR and Raman spectra of large molecules at <i>ab initio</i> level.

Subodh Khire, Nityananda Sahu, Shridhar R. Gadre

Comput. Phys. Commun., 2022

2018

Preface.

Shridhar R. Gadre, C. H. Suresh

J. Comput. Chem., 2018

Electrostatics for probing lone pairs and their interactions.

Padinjare Veetil Bijina, Cherumuttathu H. Suresh, Shridhar R. Gadre

J. Comput. Chem., 2018

PAREMD: A parallel program for the evaluation of momentum space properties of atoms and molecules.

Deep Raj Meena, Shridhar R. Gadre, P. Balanarayan

Comput. Phys. Commun., 2018

2017

Topology of molecular electron density and electrostatic potential with DAMQT.

Rafael López, Jaime Fernández Rico, Guillermo Ramírez, Ignacio Ema, David Zorrilla, Anmol Kumar, Sachin D. Yeole, Shridhar R. Gadre

Comput. Phys. Commun., 2017

2015

DAMQT 2.1.0: A new version of the DAMQT package enabled with the topographical analysis of electron density and electrostatic potential in molecules.

Anmol Kumar, Sachin D. Yeole, Shridhar R. Gadre, Rafael López, Jaime Fernández Rico, Guillermo Ramírez, Ignacio Ema, David Zorrilla

J. Comput. Chem., 2015

2011

Intramolecular hydrogen bond energy and cooperative interactions in α-, β-, and γ-cyclodextrin conformers.

Milind M. Deshmukh, Libero J. Bartolotti, Shridhar R. Gadre

J. Comput. Chem., 2011

2010

Molecular tailoring approach in conjunction with MP2 and Ri-MP2 codes: A comparison with fragment molecular orbital method.

Anuja P. Rahalkar, Michio Katouda, Shridhar R. Gadre, Shigeru Nagase

J. Comput. Chem., 2010

2009

WebMTA: A web-interface for <i>ab initio</i> geometry optimization of large molecules using molecular tailoring approach.

Ritwik Kavathekar, Subodh Khire, V. Ganesh, Anuja P. Rahalkar, Shridhar R. Gadre

J. Comput. Chem., 2009

2008

WebProp: Web interface for <i>ab initio</i> calculation of molecular one-electron properties.

V. Ganesh, Ritwik Kavathekar, Anuja P. Rahalkar, Shridhar R. Gadre

J. Comput. Chem., 2008

2003

Foreword.

Shridhar R. Gadre

J. Comput. Chem., 2003

Ab initio quality one-electron properties of large molecules: Development and testing of molecular tailoring approach.

K. Babu, Shridhar R. Gadre

J. Comput. Chem., 2003

1993

Development of a restricted Hartree - Fock program INDMOL on PARAM: A highly parallel computer.

Rajendra N. Shirsat, Ajay C. Limaye, Shridhar R. Gadre

J. Comput. Chem., 1993

1991

Computation of Molecular Electrostatic Potential: an Efficient Algorithm and Parallelization.

Shridhar R. Gadre, Sangeeta Bapat, Indira Shrivastava

Comput. Chem., 1991