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 …

Quantum chemical analysis of noncovalent bonds within crystals. Concepts and concerns

S Scheiner - CrystEngComm, 2023 - pubs.rsc.org
While it may seem straightforward to enlist quantum chemical calculations to evaluate the
energy of a particular atom-to-atom noncovalent bond within the context of a crystal …

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 …

Appraisal of the Fragments‐In‐Fragments Method for the Energetics of Individual Hydrogen Bonds in Molecular Crystals

B Dehariya, MB Ahirwar, A Shivhare… - Journal of …, 2025 - Wiley Online Library
We report a direct application of the molecular tailoring approach‐based (MTA‐based)
method to calculate the individual hydrogen bond (HB) energy in molecular crystal. For this …

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 …

IPPP–CLOPPA Analysis of the Hydrogen Bonds of the Adenine–Thymine Base Pair. Is C–H··· O the Third Hydrogen Bond?

CG Giribet - The Journal of Physical Chemistry A, 2024 - ACS Publications
The IPPP–CLOPPA method is applied to investigate the feasibility of the C–H··· O moiety as
a third hydrogen bond in the adenine–thymine base pair, and the role of this intermolecular …

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 …

On the Short-Range Nature of Cooperativity in Hydrogen-Bonded Large Molecular Clusters

MB Ahirwar, SR Gadre… - The Journal of Physical …, 2023 - ACS Publications
The variation in the hydrogen bond (HB) strength has considerable consequences on the
physicochemical properties of molecular clusters. Such a variation mainly arises due to the …

Theoretical study of the solid-state effect on red hot excitons combined with aggregation induced emission molecule

M Xv, Y Liang, Y Chi, Y Pan, B Yang - Chemical Physics, 2023 - Elsevier
In this study, we have theoretically investigated the solid-state effects of three molecules that
combine the hot exciton and AIE mechanisms. The results show that the AIE effect is verified …