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 …
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 …
Quantum Mechanical Versus Polarizable Embedding Schemes: A Study of the Xray Absorption Spectra of Aqueous Ammonia and Ammonium
SD Folkestad, AC Paul… - Journal of Chemical …, 2024 - ACS Publications
The X-ray absorption spectra of aqueous ammonia and ammonium are computed using a
combination of coupled cluster singles and doubles (CCSD) with different quantum …
combination of coupled cluster singles and doubles (CCSD) with different quantum …
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 …
X-ray Absorption Spectra for Aqueous Ammonia and Ammonium: Quantum Mechanical versus Molecular Mechanical Embedding Schemes
The X-ray absorption (XA) spectra of aqueous ammonia and ammonium are computed
using a combination of coupled cluster singles and doubles (CCSD) with different quantum …
using a combination of coupled cluster singles and doubles (CCSD) with different quantum …