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Prediction of gaseous medium insulation strength based on electrostatic potential on real space function isosurface
ContextSF 6 is widely used in electrical equipment due to its chemical stability and insulation strength, but it is a strong greenhouse gas and its...
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Unveiling the gemcitabine drug complexation with cucurbit[n]urils (n = 6–8): a computational analysis
In this work, we have investigated the complex formation capability of gemcitabine drug with host cucurbit[n]urils, Q[ n ] ( n = 6, 7, and 8) using...
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On the aromaticity of substituted benzene
The aromaticity of substituted benzenes is calculated employing the nucleus-independent chemical shift (NICS), gauge including magnetically induced...
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Revisiting the energy treatment of the density of molecular crystals: an interrelation between intermolecular interaction energies and changes of molecular volume
An interrelation between the density and lattice energy of molecular crystals is analyzed based on the results of quantum chemical calculations of...
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Density functional theory investigation of the contributions of π-π stacking and hydrogen bonding with water to the supramolecular aggregation interactions of model asphaltene heterocyclic compounds
ContextA complex supramolecular process involving electrostatic and dispersion interactions and asphaltene aggregation is associated with detrimental...
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An Experimental and Theoretical Investigation of the Electrical and Electronic Properties of Si5P6O25 as a Proton Conductor
Proton conductors capable of operating at low temperatures have received a high demand. This paper is built on the exploration of the proton...
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Modeling the Interactionof F-gases on Ruthenium-Doped Boron Nitridenanotube
Fluorinated gases (F-gases) emission is one of the primaries, toxic, and largest pollutants released into the environment. In this work,...
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Hydrogen production and storage through adsorption and dissociation of H2O on pristine and functionalized SWCNT: a DFT approach
ContextAdsorption of 1 and 2 H 2 O molecules for hydrogen production and storage on the surface of pristine, carbamic acid and 2-amino...
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Nonlinear Optical Properties of Hybrid Materials of Neodymium Metal Doped Boron Nitride: Comprehensively Study via Silico-Technique
The optical and nonlinear optical (NLO) properties of pure boron nitride (BN) and neodymium (Nd) metal-doped BN compounds were investigated in this...
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Molecular insights into the complex formation between dodecamethylcucurbit[6]uril and phenylenediamine isomers
The complexation behavior of diprotonated phenylenediamine isomers with decamethylene cucurbit[6]uril (Me 12 Q[6]) in 1:1 and 1:2 stoichiometry was...
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Detection of hydroxymethanesulfonate (HMS) by transition metal-anchored fullerene nanoclusters
Herein, theoretical study on the adsorption and detection of hydroxymethanesulfonate ( HMS-CH 3 O 4 S ) gas onto the surfaces of transition metal...
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Novel fluorine-containing energetic materials: how potential are they? A computational study of detonation performance
ContextHigh-energy density materials (HEDMs) have emerged as a research focus due to their advantageous ultra-high detonation performance and better...
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Optimization of Main Functional Groups of High Efficiency Hydration Inhibitors in Shale Based on Quantum Mechanical Simulation
The hydration of clay minerals in shale is one of the main causes of borewall instability. Efficient shale hydration inhibitors require strong...
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On the adsorption of arsenic on single-walled carbon nanotube and Fe-doped single-walled carbon nanotube: a quantum chemical study
Due to mounting environmental and public health concerns about the toxicity of Arsenic (As) contamination, there is a strong drive to develop...
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Harnessing of non-covalent interaction in novel [Ni(en)3](2-chlorophenylacetate)2 second sphere complex: Synthesis, characterization, single crystal structural, DFT, and Hirshfeld surface analysis
Novel nickel(II) ethylenediamine compound, [Ni(en) 3 ](2-chlorophenylacetate) 2 , has been synthesized and characterized by spectroscopic techniques...
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Solutions
This chapter contains the solutions to the exercises of Chap. 9 .
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Weak Interactions
Non-covalent interactions dominate soft matter, and have been particularly difficult to model theoretically. Given their importance in supramolecular...
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Segmentation, 3D Reconstruction, and Analysis of PcG Proteins in Fluorescence Microscopy Images in Different Cell Culture Conditions
Polycomb-group (PcG) of proteins are evolutionarily conserved transcription factors necessary for the regulation of gene expression during the...
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Molecular and Electronic Structures of Biologically Relevant Alkali and Alkali Earth Metal Mandelate Complexes in Aqueous Solution: Insights from Density Functional Theory
AbstractThe optimized geometries of mandelate complexes of biologically important alkali (Na + , K + ) and alkali earth (Mg 2+ , Ca 2+ ) metal ions in...
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Probing the significance, nature, and energetics of weak hydrogen bonding in the crystal structure of a 1-chloro-4-methoxybenzene derivative through structural and computational modeling
Weak hydrogen bonds (WHBs) have been the focus of intense research in recent years, particularly in structural chemistry and molecular biology....
