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Subodh S. Khire
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Year
Structures, energetics and vibrational spectra of (H2O) 32 clusters: a journey from model potentials to correlated theory
N Sahu, SS Khire, SR Gadre
Molecular Physics 113 (19-20), 2970-2979, 2015
192015
MTASpec software for calculating the vibrational IR and Raman spectra of large molecules at ab initio level
SS Khire, N Sahu, SR Gadre
Computer Physics Communications 270, 108175, 2022
182022
WebMTA: A web‐interface for ab initio geometry optimization of large molecules using molecular tailoring approach
R Kavathekar, S Khire, V Ganesh, AP Rahalkar, SR Gadre
Journal of computational chemistry 30 (7), 1167-1173, 2009
162009
Harmonizing accuracy and efficiency: A pragmatic approach to fragmentation of large molecules
SS Khire, LJ Bartolotti, SR Gadre
The Journal of Chemical Physics 149 (6), 2018
152018
Ring-polymer instanton tunneling splittings of tropolone and isotopomers using a δ-machine learned ccsd (t) potential: Theory and experiment shake hands
A Nandi, G Laude, SS Khire, ND Gurav, C Qu, R Conte, Q Yu, S Li, ...
Journal of the American Chemical Society 145 (17), 9655-9664, 2023
132023
Pragmatic many-body approach for economic MP2 energy estimation of molecular clusters
SS Khire, SR Gadre
The Journal of Physical Chemistry A 123 (23), 5005-5011, 2019
122019
Enabling rapid and accurate construction of CCSD (T)-level potential energy surface of large molecules using molecular tailoring approach
SS Khire, ND Gurav, A Nandi, SR Gadre
The Journal of Physical Chemistry A 126 (8), 1458-1464, 2022
92022
Harnessing desktop computers for ab initio calculation of vibrational IR/Raman spectra of large molecules
SS Khire, N Sahu, SR Gadre
Journal of Chemical Sciences 130, 1-7, 2018
52018
Constructing Potential Energy Surface with Correlated Theory for Dipeptides Using Molecular Tailoring Approach
SS Khire, N Gattadahalli, ND Gurav, A Kumar, SR Gadre
ChemPhysChem 24 (10), e202200784, 2023
42023
Theoretical and experimental study of IR spectra of large phenol-acetylene clusters, Ph (Ac) n for 8≤ n≤ 12
EM Kabadi, SS Khire, SS Pingale, SR Gadre, T Chiba, A Fujji
Journal of the Indian Chemical Society 98 (8), 100100, 2021
42021
Combining fragmentation method and high-performance computing: Geometry optimization and vibrational spectra of proteins
N Sahu, SS Khire, SR Gadre
The Journal of Chemical Physics 159 (4), 2023
22023
REAlgo: Rapid and efficient algorithm for estimating MP2/CCSD energy gradients for large molecular clusters
SS Khire, T Nakajima, SR Gadre
The Journal of Chemical Physics 159 (18), 2023
12023
Cluster-in-Cluster Approach for Computing MP2-Level Vibrational Infrared Spectra of Large Molecular Clusters
SS Khire, T Nakajima, SR Gadre
The Journal of Physical Chemistry A 128 (18), 3703-3710, 2024
2024
Hydrogen bond energy estimation (H‐BEE) in large molecular clusters: A Python program for quantum chemical investigations
MB Ahirwar, SS Khire, SR Gadre, MM Deshmukh
Journal of Computational Chemistry 45 (5), 274-283, 2024
2024
Development and testing of an algorithm for efficient MP2/CCSD (T) energy estimation of molecular clusters with the 2–body approach
SS Khire, SR Gadre
Journal of Computational Chemistry 44 (3), 261-267, 2023
2023
Eleven years of Dr DS Kothari Postdoctoral Fellowship scheme of the University Grants Commission
RA Kale, SS Khire, SK Hode, DS Joag, SR Gadre
Current Science 118 (3), 352-355, 2020
2020
On the cation– interactions in 1,2-dihydro-1,2-azaborine
SD Yeole, SS Khire, CH Sarode, KD Patil
Journal of Chemical Sciences 130, 1-7, 2018
2018
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Articles 1–17