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Mechanistic insights into the dehydrogenation of formaldehyde, formic acid and methanol using the Pt4 cluster as a promising catalyst
Tác giả: Thuy Thi Phan, Linh Thao Thi Dao, Ly Phương Thi Giang, Mo Thi Nguyen, Hue Minh Thi Nguyen
296    0
Journal of Molecular Graphics and Modelling
Quyển: 111     Trang: 108096
Đường link/DOI: https://doi.org/10.1016/j.jmgm.2021.108096
Năm xuất bản: 3/2022
Cùng tác giả
Nghiên cứu lý thuyết cơ chế phản ứng phân hủy trực tiếp Nitơ oxit (N2O) trên ion cluster Ag7+Nghiên cứu lý thuyết cơ chế phản ứng phân hủy gián tiếp oxit nito (N2O) bằng cacbon monoxit (CO) trên cluster Ag7Nghiên cứu lý thuyết cơ chế phản ứng giữa gốc propargyl với phân tử carbon monoxit (CO) bằng phương pháp phiềm hàm mật độNghiên cứu lý thuyết cấu trúc và tính chất của một số cluster lưỡng kim loại AgnM (n=1-9, M=Fe, Co, Ni).Nghiên cứu lý thuyết cluster SinMn2+ (n=1-10): cấu trúc, trạng thái bền và từ tính.Theoretical investigation of the mechanism of indirect decomposition of nitrous oxide (N2O) by hydrogen (H2) on Cu7 clusterAntioxidation of 2-phenylbenzofuran derivatives: structural-electronic effects and mechanismsNovel pH‑Sensitive Hydrogel Beads Based on Carrageenan and Fish Scale Collagen for Allopurinol Drug DeliveryTheoretical study of structures and properties of some silole compoundsQuinolone and isoquinolone alkaloids: the structural-electronic effects and the antioxidant mechanismsAntioxidative Capacities of Stilbenoid Suaveolensone A and Flavonoid Suaveolensone B: A Detailed analysis of Structural-Electronic Properties and MechanismsThe conversion of L-lysine into L-β-lysine: the role of 5′-deoxyadenosyl radical and water—a DFT studyThermodynamic study on antioxidative action of cynandione A: a DFT approachAntioxidative and α‑glucosidase inhibitory constituents of Polyscias guilfoylei: experimental and computational assessmentsAntioxidant of Trans-Resveratrol: A Comparison between OH and CH Groups Based on Thermodynamic ViewsBenzofuran–stilbene hybrid compounds: an antioxidant assessment – a DFT studyThe antioxidative potential of benzofuran-stilbene hybrid derivatives: a comparison between natural and synthetic compounds A theoretical investigation of the adsorption capacities of HCHO, HCOOH, CH3OH on M4 clusters (M = Au, Pd, Pt)Chapter 8 A Cluster Model for Interpretation of Surface-Enhanced Raman Scattering of Organic Compounds Interacting with Silver NanoparticlesNghiên cứu lý thuyết động học phản ứng giữa etanol với gốc tự do formylStudies on the antioxidant activity of apigenin, luteolin and nevadensin using DFTThermodynamic and Kinetic Studies on Antioxidant Capacity of Amentoflavone: A DFT (Density Functional Theory) Computational ApproachThe antioxidative potential of procyanidin B1: DFT (density functional theory) and docking approachesPotential for Aedes aegypti Larval Control and Environmental Friendliness of the Compounds Containing 2‑Methyl-3,4- dihydroquinazolin-4-one HeterocycleEffect of extended π-conjugation on photophysical characteristics of chalcone and cinnamylideneacetophenoneA comparative DFT study on antioxidative activity of 3- and 4- phenylcoumarins: an aspect of structure, electronics, mechanism, kinetics, and metal chelate relationsAntioxidative limonoids from Swietenia macrophylla fruits: Experimental, DFT (Density Functional Theory) approach, and docking studyEssential Oils from the Trunks and Leaves of Paramignya scandens (Griff.) Craib from Vietnam: Phytochemical Composition, In vitro α-Amylase and Tyrosinase Inhibitory Activities and In Silico Molecular Docking StudiesA theoretical study of the oxidation of benzene by manganese oxide clusters: formation of quinone intermediatesIn silico molecular docking, DFT, and toxicity studies of potential inhibitors derived from Millettia dielsiana against human inducible nitric oxide synthaseSynergistic effect of the heterojunction g-C3N4/Bi2MoO6/clinoptilolite to enhance the photocatalytic degradation of antibiotics in water in the presence of persulfate