Molecular Tailoring Approach for the Direct Estimation of Individual Noncovalent Interaction Energies in Molecular Systems

MB Ahirwar, SR Gadre… - The Journal of Physical …, 2024 - ACS Publications
The noncovalent interactions (NCIs) are omnipresent in chemistry, physics, and biology. The
study of such interactions offers insights into various physicochemical phenomena. Some …

Polymeric membranes functionalized with nanomaterials (MP@ NMs): A review of advances in pesticide removal

KA Sanoja-López, KA Quiroz-Suárez… - Environmental …, 2023 - Elsevier
The excessive contamination of drinking water sources by pesticides has a pernicious
impact on human health and the environment since only 0.1% of pesticides is utilized …

[HTML][HTML] Tailoring the physical properties of non-isocyanate polyurethanes by introducing secondary amino groups along their main chain

I Łukaszewska, S Lalik, A Bukowczan, M Marzec… - Journal of Molecular …, 2023 - Elsevier
A series of linear non-isocyanate polyhydroxyurethanes (NIPUs) were synthesized by
aminolysis of a PPO bis-cyclic carbonate with two diamines, one of which …

Unusually Large Hydrogen-Bond Cooperativity in Hydrogen Fluoride Clusters, (HF)n, n = 3 to 8, Revealed by the Molecular Tailoring Approach

D Patkar, MB Ahirwar, SR Gadre… - The Journal of Physical …, 2021 - ACS Publications
In this work, our recently proposed molecular tailoring approach (MTA)-based method is
employed for the evaluation of individual hydrogen-bond (HB) energies in linear (L) and …

Appraisal of individual hydrogen bond strengths and cooperativity in ammonia clusters via a molecular tailoring approach

MB Ahirwar, D Patkar, I Yadav… - Physical Chemistry …, 2021 - pubs.rsc.org
In this work, we propose and test a method, based on the molecular tailoring approach
(MTA), for the evaluation of individual hydrogen bond (HB) energies in ammonia (NH3) n …

Molecular tailoring approach for estimating individual intermolecular interaction energies in benzene clusters

MB Ahirwar, ND Gurav, SR Gadre… - The Journal of …, 2021 - ACS Publications
There is no general method available for the estimation of individual intermolecular
interaction energies in weakly bound molecular clusters, and such studies are limited only to …

Revealing the Reasons for Degeneration of Resonance-Assisted Hydrogen Bond on the Aromatic Platform: Calculations of Ortho-, Meta-, Para-Disubstituted Benzenes, and (Z) …

AV Afonin, D Rusinska-Roszak - Molecules, 2023 - mdpi.com
The energies of the O− H∙∙∙ O= C intramolecular hydrogen bonds were compared
quantitatively for the series of ortho-disubstituted benzenes and Z-isomers of olefins via a …

Hydration shell model for expeditious and reliable individual hydrogen bond energies in large water clusters

MB Ahirwar, ND Gurav, SR Gadre… - Physical Chemistry …, 2022 - pubs.rsc.org
Recently, we have developed and tested a method, based on the molecular tailoring
approach (MTA-based) to directly estimate the individual hydrogen bond (HB) energies in …

Assessment of hydrogen bond strengths and cooperativity in self-and cross-associating cyclic (HF) m (H 2 O) n (m+ n= 2 to 8) clusters

D Patkar, MB Ahirwar, SP Shrivastava… - New Journal of …, 2022 - pubs.rsc.org
In this work, we investigated the strengths of various self-and cross-associating hydrogen
bonds (HBs) in mixed hydrogen fluoride–water cyclic (HF) m (H2O) n (m+ n= 2 to 8) clusters …

A Tug of War between the Self‐and Cross‐associating Hydrogen Bonds in Neutral Ammonia‐Water Clusters: Energetic Insights by Molecular Tailoring Approach

D Patkar, M Bharati Ahirwar, MM Deshmukh - ChemPhysChem, 2022 - Wiley Online Library
In the present work, the energies of various types of individual HBs observed in neutral
(NH3) m (H2O) n,(m+ n= 2 to 7) clusters were estimated using the molecular tailoring …