Browsing by Subject "Molecules"
Now showing items 1-5 of 5
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Ab Initio Modeling of the ZnO-Cu(111) Interface
(American Chemical Society, 2021-12-31)The morphology at the catalytically active interfacial site of ZnO/Cu in the commercial ZnO/Cu/Al2O3 catalyst for CO2 hydrogenation to methanol is still an open question. In the present study, we employ ab initio density ... -
Adsorption and Activation of CO2on Small-Sized Cu-Zr Bimetallic Clusters
(American Chemical Society, 2021-03-17)Adsorption and activation of CO2 is a key step in any chemical reaction, which aims to convert it to other useful chemicals. Therefore, it is important to understand the factors that drive the activation process and also ... -
Gaussian field-based 3D-QSAR and molecular simulation studies to design potent pyrimidine-sulfonamide hybrids as selective BRAFV600E inhibitors
(Royal Society of Chemistry, 2022-10-21)The �RAS-RAF-MEK-ERK� pathway is an important signaling pathway in melanoma. BRAFV600E (70-90%) is the most common mutation in this pathway. BRAF inhibitors have four types of conformers: type I (?C-IN/DFG-IN), type II ... -
HeH+Collisions with H2: Rotationally Inelastic Cross Sections and Rate Coefficients from Quantum Dynamics at Interstellar Temperatures
(American Chemical Society, 2022-04-01)We report for the first time an accurate ab initio potential energy surface for the HeH+-H2system in four dimensions (4D) treating both diatomic species as rigid rotors. The computed ab initio potential energy point values ... -
Two-dimensional ?-PdX2 (X = S, Te) monolayers for efficient solar energy conversion applications
(Royal Society of Chemistry, 2022-02-09)The search for highly effective and environmentally safe photocatalysts for water splitting and photovoltaic solar cells is essential for renewable solar energy conversion and storage. Based on first-principle calculations, ...