Mechanistic Investigation of Methanol Aqueous-Phase Reforming via Water Dissociation over Pt and Pt–Mn Catalysts: A Density Functional Theory Insight
Catalytic conversion of oxygenated hydrocarbons via aqueous-phase reforming (APR) is a promising catalytic platform for hydrogen production and water remediation. Herein, we apply periodic density fun...
Characterization of the binding of the globular domains of the complement component C1q to phosphatidylserine
C1q, the key component of the classical pathway of the Complement system, is known for its vast functional activity including clearance of apoptotic cells. The binding of C1q to apoptotic blebs occurs...
H2-roaming dynamics in the formation of H+3 following two photon double ionization of ethanol and aminoethanol
Title: H2-roaming dynamics in the formation of H+3 following two photon double ionization of ethanol and aminoethanol Authors: Aaron Ngai, ...
Functionalization of zeolite-encapsulated Cu5 clusters as visible-light photoactive subnanomaterials
Title: Functionalization of zeolite-encapsulated Cu5 clusters as visible-light photoactive subnanomaterials Authors: Katarzyna M. Krupka, Lenard L. Carroll and María ...
Quantum-Chemical Investigations on the Structure and Stability of Mixed Trimers Containing HC3N in Combination with H2C2 and/or HCN Analyzed by QTAIM, NBO and SAPT Methods
The present work deals with the computational study of HC3N··HCN··H2C2-, (HC3N)2··H2C2-, and HC3N··(H2C2)2-mixed trimers. The different equilibrium structures of the different low-lying minima on the...
Unraveling the Role of Water in Isothermal Methanol Partial Oxidation to Methyl Formate on Gold: A Combined Experimental and Computational Study
Title: Unraveling the Role of Water in Isothermal Methanol Partial Oxidation to Methyl Formate on Gold: A Combined Experimental and ...
