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DeepMind feuds with Russian scientists over quantum AI research

Science is all well and fine, but what happens when Big Tech and the world of academia butt heads during the peer-review process? ....

South Korea , City Of , United Kingdom , Samarskaya Oblast , Pierre Hohenberg , Walter Kohn , Skolkovo Institute Of Science , Nobel Prize , Density Functional Theory , Skolkovo Institute ,

"Towards a computational understanding of water oxidation at graphene-b" by Richard N.L. Terrett, George Tsekouras et al.

The coordination of oxo-manganese clusters to edge-functionalised graphene (EFG) offers a potential route to advanced water oxidation electrodes with exceptional electrochemical surface area and electron transport properties. Prior work has demonstrated the feasibility of edge-coordination of a variety of oxo-manganese clusters to graphene sheets under a range of graphene-consistent ligand constraints (GCLCs) (Terrett, et al. 2021). Here, a broken-symmetry Density Functional Theory (DFT) and Quantum Theory of Atoms in Molecules (QTAIM) approach is employed to investigate the ability of one such cluster to support reactive intermediates of potential relevance to water oxidation. These calculations demonstrate that the cluster is capable of supporting a range of coordination geometries, radical states, and reactions of relevance to water oxidation. Particularly, coordination of Ca2+ and Sr2+ is shown to reduce the activation energy of dioxygen release from the cluster within a scenario o ....

Gclcs Terrett , Density Functional Theory , Quantum Theory , Climbing Image Nudged Elastic Band ,

"Intrinsic electrochemical activity of Ni in Ni3Sn4 anode accommodating" by Janghyuk Moon, Trung Dinh Hoang et al.

Fast interfacial kinetics derived from bicontinuous three-dimensional (3D) architecture is a strategic feature for achieving fast-charging lithium-ion batteries (LIBs). One of the main reasons is its large active surface and short diffusion path. Yet, understanding of unusual electrochemical properties still remain great challenge due to its complexity. In this study, we proposed a nickel–tin compound (Ni3Sn4) supported by 3D Nickel scaffolds as main frame because the Ni3Sn4 clearly offers a higher reversible capacity and stable cycling performance than bare tin (Sn). In order to verify the role of Ni, atomic-scale simulation based on density functional theory systematically addressed to the reaction mechanism and structural evolution of Ni3Sn4 during the lithiation process. Our findings are that Ni enables Ni3Sn4 to possess higher mechanical stability in terms of reactive flow stress, subsequently lead to improve Li storage capability. This study elucidates an understanding of the l ....

3d Structured Electrode , Density Functional Theory , Igh Capacity Anode , Nverse Opal Structure , Lithium Ion Batteries , I Sn 3 4 ,

Protein Energy-Loss Measurements in Warm Dense Carbon

In an article recently published in the open-access journal Nature Communications, researchers discussed the low-velocity proton stopping experiments in warm dense carbon. ....

Surbhi Jain , Surbhi Jainmay , Susha Cheriyedath , Nature Communications , Image Credit , Density Functional Theory ,

Finding superconductivity in nickelates

Finding superconductivity in nickelates
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United States , Serdar Ogut , Michaelr Norman , Antia Botana , Victor Pardo , Julia Mundy , Warrene Pickett , Texas Advanced Computing Center , Arizona State University , National Science Foundation , Julia Mundy At Harvard University , Division Of Materials Research , Argonne National Labs , Brookhaven National Laboratory , Sloan Research , Arizona State , Harvard University , Nature Materials , Program Director , Materials Research , National Science , Kwan Woo Lee , Density Functional Theory , Golden Age ,