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MyJournals.org - Science - 'IJMS, Vol. 24, Pages 11797: Antioxidant Chimeric Molecules: Are Chemical Motifs Additive? The Case of a Selenium-Based Ligand' (International Journal of Molecular Sciences)

MyJournals.org - Science - 'IJMS, Vol. 24, Pages 11797: Antioxidant Chimeric Molecules: Are Chemical Motifs Additive? The Case of a Selenium-Based Ligand' (International Journal of Molecular Sciences)
myjournals.org - get the latest breaking news, showbiz & celebrity photos, sport news & rumours, viral videos and top stories from myjournals.org Daily Mail and Mail on Sunday newspapers.

Hydrogen Atom , Reactive Oxygen Species , Density Functional Theory , Hydrogen Atom Transfer , Radical Adduct Formation ,

S K Somaiya College Kickstarts National Seminar & Discussion Meeting on Simulations in Polymers, Materials, and Biomolecules

S K Somaiya College Kickstarts National Seminar & Discussion Meeting on Simulations in Polymers, Materials, and Biomolecules
indiaeducationdiary.in - get the latest breaking news, showbiz & celebrity photos, sport news & rumours, viral videos and top stories from indiaeducationdiary.in Daily Mail and Mail on Sunday newspapers.

New Delhi , Tamil Nadu , United States , Vn Rajashekharan Pillai , Somaiya Vidyavihar Ayurvihar , Mayur Yergeri , Monica Lodha , Shridharr Gadre , Vn Rajasekharan Pillai , Swapan Pati , Sourav Pal , Department Of Polymer Science , Ashoka University , Sk Somaiya College , Savitribai Phule Pune University , Density Functional Theory For Main Group Materials , American Chemical Society , National Seminar Discussion Meeting , Somaiya Vidyavihar University , Materials For Energy , Jawaharlal Centre For Advanced Scientific Research , Polymer Science , National Seminar , Discussion Meeting , Large Molecules , Density Functional Theory ,

Unlocking the potential of enantioselective catalysis: Advancements in pyrrolidinyl gold(I) complexes

Unlocking the potential of enantioselective catalysis: Advancements in pyrrolidinyl gold(I) complexes
phys.org - get the latest breaking news, showbiz & celebrity photos, sport news & rumours, viral videos and top stories from phys.org Daily Mail and Mail on Sunday newspapers.

Imma Escofet , Maria Besora , Giuseppe Zuccarello , Institute Of Chemical Research Catalonia , Chemical Research , Density Functional Theory , Enantioselective Catalysis , Pyrrolidinyl Gold , Chiral Binding Pocket ,

"Carbon nanotubes encapsulated transition metals for efficient hydrogen" by Y. Han, X. Mao et al.

Carbon materials are widely used in various industrial applications due to their outstanding stability and robustness in diverse structures, yet it remains a revolutionary and challenging task in activating low-cost carbon materials for efficient catalysis. Herein, inspired by the successful experimental synthesis, we for the first-time exploited carbon nanotubes (CNTs) encapsulated transition metal (TM) atoms (TM@CNTs) for hydrogen evolution reaction (HER) using density functional theory (DFT) calculations. The Gibbs free energy of the H–C bond on the pristine CNTs is too positive, which prevents the adsorption of H atoms. However, TM@CNTs (TM = Fe, Co, Ni) have superior HER activity than those widely recognized Pt and MoS2 catalysts, benefiting from disrupting the π conjugations and activating the stable sp2 hybridizations among carbon atoms in CNTs. A new set of metal-free catalytic surfaces with strong HER activity have been developed. Meanwhile, the HER activity of graphene nan ....

Carbon Nanotube , Charge Transfer , Density Functional Theory , Hydrogen Evolution Reaction , Transition Metal ,

"Guanidine-based biomimetic hydrides for carbon dioxide reduction" by Junbo Chen, Haibo Yu et al.

The feasibility of various bespoke guanidine-based compounds as biomimetic hydrides were assessed by Density Functional Theory (DFT). The results predicted that tricyclic pentanidine hydrides are viable candidates to reduce CO2 to HCOO− and be regenerated electrochemically, demonstrating a recyclable and sustainable method to achieve metal-free electrochemical reduction of CO2 ....

Density Functional Theory ,