Quantum chemical investigations on molecular clusters
A cluster is an aggregate of bound atoms or molecules, intermediate in size between a
molecule and a bulk solid. Clusters of a variety of molecules are receiving increasing …
molecule and a bulk solid. Clusters of a variety of molecules are receiving increasing …
Performance of M06, M06-2X, and M06-HF density functionals for conformationally flexible anionic clusters: M06 functionals perform better than B3LYP for a model …
We present a comparative assessment of the performance of the M06 suite of density
functionals (M06, M06-2X, and M06-HF) against an MP2 benchmark for calculating the …
functionals (M06, M06-2X, and M06-HF) against an MP2 benchmark for calculating the …
The σ and π holes. The halogen and tetrel bondings: their nature, importance and chemical, biological and medicinal implications
AM Montana - ChemistrySelect, 2017 - Wiley Online Library
The non‐covalent halogen bonding, or simply halogen bonding, is known since last century
and it was slightly explored by several scientists in the fifties. However, the scientific …
and it was slightly explored by several scientists in the fifties. However, the scientific …
Unravelling the Mechanism of the Asymmetric Hydrogenation of Acetophenone by [RuX2(diphosphine)(1,2-diamine)] Catalysts
The mechanism of catalytic hydrogenation of acetophenone by the chiral complex trans-
[RuCl2 {(S)-binap}{(S, S)-dpen}] and KO-t-C4H9 in propan-2-ol is revised on the basis of …
[RuCl2 {(S)-binap}{(S, S)-dpen}] and KO-t-C4H9 in propan-2-ol is revised on the basis of …
Defect-induced conductivity anisotropy in MoS monolayers
Various types of defects in MoS 2 monolayers and their influence on the electronic structure
and transport properties have been studied using the density-functional-based tight-binding …
and transport properties have been studied using the density-functional-based tight-binding …
Accurate and efficient quantum chemistry calculations for noncovalent interactions in many-body systems: The XSAPT family of methods
We present an overview of “XSAPT”, a family of quantum chemistry methods for noncovalent
interactions. These methods combine an efficient, iterative, monomer-based approach to …
interactions. These methods combine an efficient, iterative, monomer-based approach to …
Carbon dioxide hydrate growth dynamics and crystallography in pure and saline water
To develop the crucial concepts of clathrate hydrates toward the hydrate-based
technological implications, it is indispensable to comprehend their formation and growth …
technological implications, it is indispensable to comprehend their formation and growth …
Tuning the effective utilization of adsorption sites in La-MOFs via a steric hindrance effect towards enhanced As (III) removal
The adsorptive removal of highly toxic metal oxyanions such as arsenic from water remains
challenging, and metal–organic frameworks (MOFs) with structural diversity have been …
challenging, and metal–organic frameworks (MOFs) with structural diversity have been …
Comparison of DFT functionals for prediction of band gap of conjugated polymers and effect of HF exchange term percentage and basis set on the performance
H Arı, Z Büyükmumcu - Computational Materials Science, 2017 - Elsevier
The band gap of conjugated polymers is a decisive parameter for their usage in various
applications. That is why, the accurate prediction of band gap values is critical in theoretical …
applications. That is why, the accurate prediction of band gap values is critical in theoretical …
Hydrated Sodium Ion Clusters [Na+(H2O)n (n = 1–6)]: An ab initio Study on Structures and Non-covalent Interaction
Structural, thermodynamic, and vibrational characteristics of water clusters up to six water
molecules incorporating a single sodium ion [Na+ (H2O) n (n= 1–6)] are calculated using a …
molecules incorporating a single sodium ion [Na+ (H2O) n (n= 1–6)] are calculated using a …