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Ahirwar, Mini Bharati, Deshmukh, Milind M. (2023) Two-Step ONIOM Method for the Accurate Estimation of Individual Hydrogen Bond Energy in Large Molecular Clusters. The Journal of Physical Chemistry A, 127 (5) 1219-1232 doi:10.1021/acs.jpca.2c08087

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Reference TypeJournal (article/letter/editorial)
TitleTwo-Step ONIOM Method for the Accurate Estimation of Individual Hydrogen Bond Energy in Large Molecular Clusters
JournalThe Journal of Physical Chemistry A
AuthorsAhirwar, Mini BharatiAuthor
Deshmukh, Milind M.Author
Year2023 (February 9)Volume127
Issue5
PublisherAmerican Chemical Society (ACS)
DOIdoi:10.1021/acs.jpca.2c08087Search in ResearchGate
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Mindat Ref. ID15708937Long-form Identifiermindat:1:5:15708937:2
GUID0
Full ReferenceAhirwar, Mini Bharati, Deshmukh, Milind M. (2023) Two-Step ONIOM Method for the Accurate Estimation of Individual Hydrogen Bond Energy in Large Molecular Clusters. The Journal of Physical Chemistry A, 127 (5) 1219-1232 doi:10.1021/acs.jpca.2c08087
Plain TextAhirwar, Mini Bharati, Deshmukh, Milind M. (2023) Two-Step ONIOM Method for the Accurate Estimation of Individual Hydrogen Bond Energy in Large Molecular Clusters. The Journal of Physical Chemistry A, 127 (5) 1219-1232 doi:10.1021/acs.jpca.2c08087
In(2023, February) The Journal of Physical Chemistry A Vol. 127 (5) American Chemical Society (ACS)

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Ahirwar, Mini Bharati, Gadre, Shridhar R., Deshmukh, Milind M. (2023) On the Short-Range Nature of Cooperativity in Hydrogen-Bonded Large Molecular Clusters. The Journal of Physical Chemistry A, 127 (20) 4394-4406 doi:10.1021/acs.jpca.3c00359
Ahirwar, Mini Bharati, Deshmukh, Milind M. (2023) Fragments‐in‐fragments method for efficient and reliable estimates of individual hydrogen bond energies in large molecular clusters. Journal of Computational Chemistry, 44 (23) 1861-1874 doi:10.1002/jcc.27133
Ahirwar, Mini Bharati, Gadre, Shridhar R., Deshmukh, Milind M. (2024) Molecular Tailoring Approach for the Direct Estimation of Individual Noncovalent Interaction Energies in Molecular Systems. The Journal of Physical Chemistry A, 128 (30). doi:10.1021/acs.jpca.4c01176
Ahirwar, Mini Bharati, Khire, Subodh S., Gadre, Shridhar R., Deshmukh, Milind M. (2024) Hydrogen bond energy estimation (H‐BEE) in large molecular clusters: A Python program for quantum chemical investigations. Journal of Computational Chemistry, 45 (5) 274-283 doi:10.1002/jcc.27237
Patkar, Deepak, Ahirwar, Mini Bharati, Gadre, Shridhar R., Deshmukh, Milind M. (2021) Unusually Large Hydrogen-Bond Cooperativity in Hydrogen Fluoride Clusters, (HF)n, n = 3 to 8, Revealed by the Molecular Tailoring Approach. The Journal of Physical Chemistry A, 125 (40) 8836-8845 doi:10.1021/acs.jpca.1c06478
Ahirwar, Mini Bharati, Gurav, Nalini D., Gadre, Shridhar R., Deshmukh, Milind M. (2021) Molecular Tailoring Approach for Estimating Individual Intermolecular Interaction Energies in Benzene Clusters. The Journal of Physical Chemistry A, 125 (28) 6131-6140 doi:10.1021/acs.jpca.1c03907
Dehariya, Bharti; Shivhare, Ayush; Ahirwar, Mini Bharati; Deshmukh, Milind M. (2025) Two‐Step Hybrid Method for the Energetics of Individual Noncovalent Interactions in Molecular Crystals. Journal of Computational Chemistry, 46 (20). doi:10.1002/jcc.70190
Ahirwar, Mini Bharati, Gadre, Shridhar R., Deshmukh, Milind M. (2020) Direct and Reliable Method for Estimating the Hydrogen Bond Energies and Cooperativity in Water Clusters, Wn, n = 3 to 8. The Journal of Physical Chemistry A, 124 (33) 6699-6706 doi:10.1021/acs.jpca.0c05631
Ahirwar, Mini Bharati, Gurav, Nalini D., Gadre, Shridhar R., Deshmukh, Milind M. (2022) Hydration shell model for expeditious and reliable individual hydrogen bond energies in large water clusters. Physical Chemistry Chemical Physics, 24 (25) 15462-15473 doi:10.1039/d2cp01663j
Ahirwar, Mini Bharati, Patkar, Deepak, Yadav, Itee, Deshmukh, Milind M. (2021) Appraisal of individual hydrogen bond strengths and cooperativity in ammonia clusters via a molecular tailoring approach. Physical Chemistry Chemical Physics, 23 (32) 17224-17231 doi:10.1039/d1cp02839a
Dehariya, Bharti, Ahirwar, Mini Bharati, Shivhare, Ayush, Deshmukh, Milind M. (2025) Appraisal of the Fragments‐In‐Fragments Method for the Energetics of Individual Hydrogen Bonds in Molecular Crystals. Journal of Computational Chemistry, 46 (1). doi:10.1002/jcc.70008
 
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