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 …
study of such interactions offers insights into various physicochemical phenomena. Some …
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 …
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
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 …
(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 …
been the subject of immense interest. To get insight into these properties, the knowledge of …
Hydrogen bond energy estimation (H‐BEE) in large molecular clusters: A Python program for quantum chemical investigations
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 …
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 …
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 …
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
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 …
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 …
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 …
physicochemical properties of molecular clusters. Such a variation mainly arises due to the …
Supersonic jet chirped pulse microwave spectroscopy of ring-like methanol: water pentamers
EM Mastin, SE Dutton, GA Blake - Physical Chemistry Chemical …, 2023 - pubs.rsc.org
The potential energy surfaces of pure methanol and mixed methanol–water pentamers have
been explored using chirped pulse Fourier-transform microwave spectroscopy aided by ab …
been explored using chirped pulse Fourier-transform microwave spectroscopy aided by ab …