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 …

Molecular tailoring approach as tool for revealing resonance‐assisted hydrogen bond: Case study of Z‐pyrrolylenones with the NH⋯OС intramolecular hydrogen …

AV Afonin, D Rusinska‐Roszak - Journal of Computational …, 2022 - Wiley Online Library
Both the experimental and calculated data reveal that a strong N H⋯ O С intramolecular
hydrogen bond closing the seven‐membered quasi‐cycle is formed in the Z‐isomers of …

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 …

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 …

Two-Step ONIOM Method for the Accurate Estimation of Individual Hydrogen Bond Energy in Large Molecular Clusters

MB Ahirwar, MM Deshmukh - The Journal of Physical Chemistry A, 2023 - ACS Publications
The study of molecular clusters to understand the properties of condensed systems has
been the subject of immense interest. To get insight into these properties, the knowledge of …

Energetic Ordering of Hydrogen Bond Strengths in Methanol‐Water Clusters: Insights via Molecular Tailoring Approach

D Patkar, MB Ahirwar, MM Deshmukh - ChemPhysChem, 2022 - Wiley Online Library
In this work, we examine the strength of various types of individual hydrogen bond (HB) in
mixed methanol‐water MnWm,(n+ m= 2 to 7) clusters, with an aim to understand the relative …

Hydrogen bond energy estimation (H‐BEE) in large molecular clusters: A Python program for quantum chemical investigations

MB Ahirwar, SS Khire, SR Gadre… - Journal of …, 2024 - Wiley Online Library
A procedure, derived from the fragmentation‐based molecular tailoring approach (MTA), has
been proposed and extensively applied by Deshmukh and Gadre for directly estimating the …

Interplay of Hydrogen, Pnicogen, and Chalcogen Bonding in X(H2O)n=1–5 (X = NO, NO+, and NO) Complexes: Energetics Insights via a Molecular Tailoring …

TM Ismail, D Patkar, PK Sajith… - The Journal of Physical …, 2023 - ACS Publications
Nitric oxide (NO) and its redox congeners (NO+ and NO–), designated as X, play vital roles
in various atmospheric and biological events. Understanding the interaction between X and …

Hydrogen bond strengths in microhydrated clusters of HNO and HONO: energetic insights via a molecular tailoring approach

TM Ismail, D Patkar, PK Sajith… - New Journal of …, 2024 - pubs.rsc.org
The strengths of various types of individual hydrogen bonds (HBs) present in microhydrated
clusters of HNO and HONO, ie, HNO (H2O) n and HONO (H2O) n (n= 1–4), were examined …

Fragments‐in‐fragments method for efficient and reliable estimates of individual hydrogen bond energies in large molecular clusters

MB Ahirwar, MM Deshmukh - Journal of Computational …, 2023 - Wiley Online Library
The knowledge of individual hydrogen bond (HB) strength in molecular clusters is
indispensable to get insights into the bulk properties of condensed systems. Recently, we …