Shridhar R. Gadre - researchr alias

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Viewing Publication 1 - 17 from 17

2024

Hydrogen bond energy estimation (H-BEE) in large molecular clusters: A Python program for quantum chemical investigationsMini Bharati Ahirwar, Subodh Khire, Shridhar R. Gadre, Milind M. Deshmukh. jcc, 45(5):274-283, 2024. [doi]

2023

Development and testing of an algorithm for efficient MP2/CCSD(T) energy estimation of molecular clusters with the 2-body approachSubodh Khire, Shridhar R. Gadre. jcc, 44(3):261-267, January 2023. [doi]

2022

ab initio levelSubodh Khire, Nityananda Sahu, Shridhar R. Gadre. cphysics, 270:108175, 2022. [doi]

DAMQT 3: Advanced suite for the analysis of molecular density and related properties in large systemsAnmol Kumar, Rafael López, Frank Martinez, Guillermo Ramírez, Ignacio Ema, David Zorrilla, Sachin D. Yeole, Shridhar R. Gadre. cphysics, 279:108460, 2022. [doi]

2018

Electrostatics for probing lone pairs and their interactionsPadinjare Veetil Bijina, Cherumuttathu H. Suresh, Shridhar R. Gadre. jcc, 39(9):488-499, 2018. [doi]

PrefaceShridhar R. Gadre, C. H. Suresh. jcc, 39(9):457, 2018. [doi]

PAREMD: A parallel program for the evaluation of momentum space properties of atoms and moleculesDeep Raj Meena, Shridhar R. Gadre, P. Balanarayan. cphysics, 224:299-310, 2018. [doi]

2017

Topology of molecular electron density and electrostatic potential with DAMQTRafael López, Jaime Fernández Rico, Guillermo Ramírez, Ignacio Ema, David Zorrilla, Anmol Kumar, Sachin D. Yeole, Shridhar R. Gadre. cphysics, 214:207-215, 2017. [doi]

2015

DAMQT 2.1.0: A new version of the DAMQT package enabled with the topographical analysis of electron density and electrostatic potential in moleculesAnmol Kumar, Sachin D. Yeole, Shridhar R. Gadre, Rafael López, Jaime Fernández Rico, Guillermo Ramírez, Ignacio Ema, David Zorrilla. jcc, 36(31):2350-2359, 2015. [doi]

2011

Intramolecular hydrogen bond energy and cooperative interactions in α-, β-, and γ-cyclodextrin conformersMilind M. Deshmukh, Libero J. Bartolotti, Shridhar R. Gadre. jcc, 32(14):2996-3004, 2011. [doi]

2010

Molecular tailoring approach in conjunction with MP2 and Ri-MP2 codes: A comparison with fragment molecular orbital methodAnuja P. Rahalkar, Michio Katouda, Shridhar R. Gadre, Shigeru Nagase. jcc, 31(13):2405-2418, 2010. [doi]

2009

WebMTA: A web-interface for ::::ab initio:::: geometry optimization of large molecules using molecular tailoring approachRitwik Kavathekar, Subodh Khire, V. Ganesh, Anuja P. Rahalkar, Shridhar R. Gadre. jcc, 30(7):1167-1173, 2009. [doi]

2008

WebProp: Web interface for ::::ab initio:::: calculation of molecular one-electron propertiesV. Ganesh, Ritwik Kavathekar, Anuja P. Rahalkar, Shridhar R. Gadre. jcc, 29(3):488-495, 2008. [doi]

2003

Ab initio quality one-electron properties of large molecules: Development and testing of molecular tailoring approachK. Babu, Shridhar R. Gadre. jcc, 24(4):484-495, 2003. [doi]

ForewordShridhar R. Gadre. jcc, 24(4):408, 2003. [doi]

1993

Development of a restricted Hartree - Fock program INDMOL on PARAM: A highly parallel computerRajendra N. Shirsat, Ajay C. Limaye, Shridhar R. Gadre. jcc, 14(4):445-451, 1993. [doi]

1991

Computation of Molecular Electrostatic Potential: an Efficient Algorithm and ParallelizationShridhar R. Gadre, Sangeeta Bapat, Indira Shrivastava. CANDC, 15(3):203-206, 1991. [doi]

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