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Ground-state properties of the narrowest zigzag graphene nanoribbon from quantum Monte Carlo and comparison with density functional theory.

Autor: Meena, Raghavendra, Li, Guanna, Casula, Michele

Publikováno v: Journal of Chemical Physics; 2/28/2022, Vol. 156 Issue 8, p1-12, 12p

Toward the Rational Design of More Efficient Mo 2 C Catalysts for Hydrodeoxygenation-Mechanism and Descriptor Identification.

Autor: Meena R; Biobased Chemistry and Technology, Wageningen University, Bornse Weilanden 9, 6708 WG Wageningen, The Netherlands.; Laboratory of Organic Chemistry, Wageningen University, Stippeneng 4, 6708 WE Wageningen, The Netherlands., Bitter JH; Biobased Chemistry and Technology, Wageningen University, Bornse Weilanden 9, 6708 WG Wageningen, The Netherlands., Zuilhof H; Laboratory of Organic Chemistry, Wageningen University, Stippeneng 4, 6708 WE Wageningen, The Netherlands.; School of Pharmaceutical Sciences and Technology, Tianjin University, 92 Weijin Road, Tianjin 300072, People's Republic of China., Li G; Biobased Chemistry and Technology, Wageningen University, Bornse Weilanden 9, 6708 WG Wageningen, The Netherlands.; Laboratory of Organic Chemistry, Wageningen University, Stippeneng 4, 6708 WE Wageningen, The Netherlands.

Publikováno v: ACS catalysis [ACS Catal] 2023 Oct 05; Vol. 13 (20), pp. 13446-13455. Date of Electronic Publication: 2023 Oct 05 (Print Publication: 2023).