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 ...
Experimental and theoretical investigation of hydrogen bonded complexes between glycolic acid and water
Title: Experimental and theoretical investigation of hydrogen bonded complexes between glycolic acid and water Authors: Krupa Justyna, Kosendiak Iwona, Wierzejewska ...
A comprehensive study of cytosine-ZnO interactions: Theoretical and Experimental Insights
This paper presents a comprehensive investigation of the adsorption of cytosine, a DNA base, on ZnO model clusters, specifically Zn2O2, Zn3O3, Zn4O4, Zn6O6, Zn8O8 ring (R) and cubic rocksalt. A densit...
