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Subodh Khire

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2020 – today

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2024
[j4]
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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
[j3]
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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
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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)

2000 – 2009

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2009
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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)

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