Download full-text PDF

Source
http://dx.doi.org/10.1103/PhysRevLett.61.962DOI Listing

Publication Analysis

Top Keywords

quantum calculations
4
calculations electronic
4
electronic structure
4
structure many-atom
4
many-atom plasma
4
quantum
1
electronic
1
structure
1
many-atom
1
plasma
1

Similar Publications

A green facile method was developed to synthesize the carbon quantum dots from barberry, a native plant, as a new carbon source. The synthesis strategy is a simple one-step hydrothermal process without requiring hazardous chemical reagents. The spherical structure of b-CDs with an average particle size of 3.

View Article and Find Full Text PDF

Topology is being widely adopted to understand and to categorize quantum matter in modern physics. The nexus of topology orders, which engenders distinct quantum phases with benefits to both fundamental research and practical applications for future quantum devices, can be driven by topological phase transition through modulating intrinsic or extrinsic ordering parameters. The conjoined topology, however, is still elusive in experiments due to the lack of suitable material platforms.

View Article and Find Full Text PDF

In the current investigation, the efficiency inhibition of two newly synthesized bi-pyrazole derivatives, namely 2,3-bis[(bis((1 H-pyrazol-1-yl) methyl) amino)] pyridine (Tetra-Pz-Ortho) and 1,4-bis[(bis((1 H-pyrazol-1-yl) methyl) amino)] benzene (Tetra-Pz-Para) for corrosion of carbon steel (C&S) in 1 M HCl medium was evaluated. A Comparative study of inhibitor effect of Tetra-Pz-Ortho and Tetra-Pz-Para was conducted first using weight loss method and EIS (Electrochemical Impedance Spectroscopy) and PDP (Potentiodynamic Polarisation) techniques. Tetra-Pz-Ortho and Tetra-Pz-Para had a maximum inhibition efficacy of 97.

View Article and Find Full Text PDF

Accurate Dehydrogenation Enthalpies Dataset for Liquid Organic Hydrogen Carriers.

Sci Data

January 2025

Materials Science Division, Argonne National Laboratory, Lemont, IL, 60439, USA.

This contribution presents a comprehensive extension of the QM9 dataset (originally at 133 K molecules) with the calculation of G4MP2 enthalpies for 9,841 molecules, featuring up to nine heavy atoms. We present QM9-LOHC, a (de)hydrogenation dataset of 10,373 reactions, including a minimum of 5.5% weight hydrogen storage capacity in line with the Department of Energy standards for Liquid Organic Hydrogen Carriers (LOHC).

View Article and Find Full Text PDF

Lobopaucinoids A-Q, bioactive terpenoids from the soft coral Lobophytum pauciflorum collected in the South China Sea.

Phytochemistry

January 2025

Key Laboratory of Marine Drugs, Chinese Ministry of Education, School of Medicine and Pharmacy, Ocean University of China, Qingdao 266003, People's Republic of China; Laboratory for Marine Drugs and Bioproducts, Qingdao Marine Science and Technology Center, Qingdao, 266237, People's Republic of China. Electronic address:

Two undescribed rearranged diterpenoids, lobopaucinoids A and B (1 and 2), along with thirteen undescribed lobane-type diterpenoids lobopaucinoids C-O (3-15) including a C (11) and two C (12 and 13) undescribed norditerpenoids, were isolated from the soft coral Lobophytum pauciflorum Ehrenberg (Sarcophytidae family) collected from Xisha Islands of the South China Sea. Additionally, two undescribed prenyleudesmane-type diterpenoids, lobopaucinoids P and Q (16 and 17), as well as two known lobane diterpenoids (18 and 19), were also obtained. Their structures were elucidated based on comprehensive spectroscopic data, Mosher's method, Mo(OAc) or Rh(OCOCF)-induced circular dichroism experiment, quantum chemical calculations, and single-crystal X-ray diffraction and literature comparison.

View Article and Find Full Text PDF

Want AI Summaries of new PubMed Abstracts delivered to your In-box?

Enter search terms and have AI summaries delivered each week - change queries or unsubscribe any time!