Molecular Tailoring Approach for the Direct Estimation of Individual Noncovalent Interaction Energies in Molecular Systems
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 …
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 …
On the hydrophobic hydration, solvation and interface: A thought essay (I)
H Ni - Journal of Molecular Liquids, 2022 - Elsevier
This essay covers aspects concerning with the hydrophobic hydration of apolar gas (H 2,
He, Ne, N 2, O 2, Ar, CH 4, C 2 H 6, C 3 H 8, nC 4 H 10 and iC 4 H 10), solubilities in water …
He, Ne, N 2, O 2, Ar, CH 4, C 2 H 6, C 3 H 8, nC 4 H 10 and iC 4 H 10), solubilities in water …
Two-Step ONIOM Method for the Accurate Estimation of Individual Hydrogen Bond Energy in Large Molecular Clusters
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 …
REAlgo: Rapid and efficient algorithm for estimating MP2/CCSD energy gradients for large molecular clusters
This work reports the development of an algorithm for rapid and efficient evaluation of
energy gradients for large molecular clusters employing correlated methods viz. second …
energy gradients for large molecular clusters employing correlated methods viz. second …
On the synergetic effects of cyclic cooperativity in water clusters
The present study delves into the question of how the strength of a hydrogen bond (HB)
common to two or more cyclic HB networks is influenced by the cooperativity contributions …
common to two or more cyclic HB networks is influenced by the cooperativity contributions …
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 …