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 …
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 …
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
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 …
Appraisal of the Fragments‐In‐Fragments Method for the Energetics of Individual Hydrogen Bonds in Molecular Crystals
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 …
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
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 …
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 …
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
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
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 …
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 …
combine the hot exciton and AIE mechanisms. The results show that the AIE effect is verified …