Quantum mechanical continuum solvation models
This review on continuum solvation models has been preceded in Chemical Reviews by
others addressing the same subject. They are due to Tomasi and Persico1 (published in …
others addressing the same subject. They are due to Tomasi and Persico1 (published in …
Computational Modeling and Simulation of CO2 Capture by Aqueous Amines
We review the literature on the use of computational methods to study the reactions between
carbon dioxide and aqueous organic amines used to capture CO2 prior to storage, reuse, or …
carbon dioxide and aqueous organic amines used to capture CO2 prior to storage, reuse, or …
Investigation of the anionic polyacrylamide as a potential adsorbent of crystal violet dye from aqueous solution: equilibrium, kinetic, thermodynamic, DFT, MC and MD …
Hydrogels have been of great interest for the removal of hazardous chemicals and dyes from
aqueous media. This study deals with the application of anionic polyacrylamide hydrogels in …
aqueous media. This study deals with the application of anionic polyacrylamide hydrogels in …
Non-bonded force field model with advanced restrained electrostatic potential charges (RESP2)
The restrained electrostatic potential (RESP) approach is a highly regarded and widely used
method of assigning partial charges to molecules for simulations. RESP uses a quantum …
method of assigning partial charges to molecules for simulations. RESP uses a quantum …
A thermodynamic cycle‐based electrochemical windows database of 308 electrolyte solvents for rechargeable batteries
D Wang, T He, A Wang, K Guo… - Advanced Functional …, 2023 - Wiley Online Library
Rational design of wide electrochemical window (ECW) electrolytes to pair with high‐
voltage cathodes is an emerging trend to push the energy density limits of current …
voltage cathodes is an emerging trend to push the energy density limits of current …
Synthesis and performance of two ecofriendly epoxy resins as a highly efficient corrosion inhibition for carbon steel in 1 M HCl solution: DFT, RDF, FFV and MD …
An ecofriendly epoxy resins derivatives namely tetraglycidyl methyl-β-D-glucopyranoside
(GlP) and tetraglycidyl methyl-β-D-galactopyranoside (GaP) were synthesized and …
(GlP) and tetraglycidyl methyl-β-D-galactopyranoside (GaP) were synthesized and …
Cinnamoum tamala leaves extract highly efficient corrosion bio-inhibitor for low carbon steel: Applying computational and experimental studies
The soxhlet extraction method was used to prepare the extract of Cinnamoum tamala (C.
tamala). Corrosion resistance performance of C. tamala leaves extract for low carbon steel …
tamala). Corrosion resistance performance of C. tamala leaves extract for low carbon steel …
DFT and QTAIM investigations of the adsorption of chlormethine anticancer drug on the exterior surface of pristine and transition metal functionalized boron nitride …
The application of nanomaterials as drug delivery vehicles for a vast number of anticancer
drugs to reduce their severe adverse effects by transporting them into the targeted tumour …
drugs to reduce their severe adverse effects by transporting them into the targeted tumour …
Correlation between molecular structures and performance of corrosion inhibition of carbon steel by some imidazole analogs in HCl 1 M: Integrating practical and …
Two types of imidazole analogs, namely 1-((4RS, 5SR)-2, 4, 5-tris (4-methoxyphenyl)-4, 5-
dihydro-1 H-imidazol-1-yl) ethan-1-one (TOIE) and (4SR, 5RS)-2, 4, 5-tri (furan-2-yl)-4, 5 …
dihydro-1 H-imidazol-1-yl) ethan-1-one (TOIE) and (4SR, 5RS)-2, 4, 5-tri (furan-2-yl)-4, 5 …
Performance of two new epoxy resins as potential corrosion inhibitors for carbon steel in 1MHCl medium: Combining experimental and computational approaches
The novelty of the work is to investigate the application of two new epoxy resins namely as
hexaglycidyl N-phenylaminopropoxy-NNN-triphenyl propane-1.3-diamine (ERH) and …
hexaglycidyl N-phenylaminopropoxy-NNN-triphenyl propane-1.3-diamine (ERH) and …