Results 81 to 90 of about 12,151 (297)

Influence of Pyrazine Ring Doping on the 15N and 11B NMR and Electronic Structure Parameters in Zigzag Boron Nitride Nanotube: A DFT Study

open access: yesJournal of Chemistry, 2013
Density functional theory (DFT) calculations have been performed to investigate the properties of the electronic structures of pyrazine-doped boron nitride nanotubes (PD-BNNTs).
Sattar Arshadi   +3 more
doaj   +1 more source

Weakly‐Coordinating Non‐Fluorinated Diluents for Local High‐Concentration Electrolytes in Advanced Lithium Metal Batteries

open access: yesAdvanced Materials, EarlyView.
This perspective critically evaluates non‐fluorinated diluents in local high‐concentration electrolytes, categorizing their solvation behavior, interfacial mechanisms, and sustainability potential to guide future electrolyte design for lithium metal batteries.
Yin Cui   +8 more
wiley   +1 more source

Investigation of solvent effect and NMR shielding tensors of p53 tumor-suppressor gene in drug design

open access: yesInternational Journal of Nanomedicine, 2011
S Irani1, M Monajjemi2, B Honarparvar2, SM Atyabi3, M Sadeghizadeh41Department of Biology, 2Department of Chemistry, 3Department of Medical Engineering, Science and Research Branch, Islamic Azad University, Tehran, Iran; 4Department of Genetics, School ...
S Irani   +3 more
doaj  

Nuclear mass and size corrections to the magnetic shielding

open access: yesPhysical Review A, 2023
We derive finite nuclear mass and finite nuclear size corrections to the magnetic shielding in light ions. These corrections are important for the accurate determination of nuclear magnetic moments. We correct several previous formulas for the nuclear mass corrections and present improved results for the magnetic shielding in $^1$H, $^3$He$^+$, and $^3$
openaire   +2 more sources

Exploiting periodic first-principles calculations in NMR spectroscopy of disordered solids

open access: yes, 2013
Much of the information contained within solid-state nuclear magnetic resonance (NMR) spectra remains unexploited because of the challenges in obtaining high-resolution spectra and the difficulty in assigning those spectra.
Ashbrook, Sharon Elizabeth   +1 more
core   +1 more source

Double‐Transition‐Metal MXenes: Multimetallic 2D Platforms for Next‐Generation Biomedicine

open access: yesAdvanced Materials, EarlyView.
The present work explores recent progress in double‐transition‐metal MXenes and focuses on their potential as multifunctional biomedical nanoplatforms whose tunable optical, electronic, mechanical, and surface properties enable imaging, theranostics, antimicrobial activity, biosensing, tissue engineering, and drug delivery.
Parsa Namakiaraghi   +2 more
wiley   +1 more source

PROTECTION FROM COSMIC RADIATION IN LONG-TERM MANNED SPACEFLIGHTS

open access: yesAnnales Kinesiologiae, 2015
Current space programs are shifting toward planetary exploration, and in particular towards human missions to the moon and Mars. Space radiation, comprised of energetic protons and heavy nuclei, has been shown to produce distinct biological damage ...
Marco Durante
doaj  

Advances in Magnesium‐Based Thermoelectrics: A Critical Review

open access: yesAdvanced Materials, EarlyView.
Magnesium‐based thermoelectric materials have emerged as promising candidates for low‐to‐mid‐temperature energy conversion due to their abundance, low cost, and competitive performance. This review summarizes recent advances in Mg3X2, MgAgSb, and Mg2X systems, covering transport mechanisms, fabrication strategies, stability challenges, and device ...
Li‐Min Zhang   +5 more
wiley   +1 more source

PROTECTION FROM COSMIC RADIATION IN LONG-TERM MANNED SPACEFLIGHTS

open access: yesAnnales Kinesiologiae, 2012
Current space programs are shifting toward planetary exploration, and in particular towards human missions to the moon and Mars. Space radiation, comprised of energetic protons and heavy nuclei, has been shown to produce distinct biological damage ...
Marco Durante
doaj  

Calculation of nuclear magnetic shielding constants using variation-perturbation method with moderate size basis sets [PDF]

open access: yes, 2001
Within a framework of variation-perturbation formalism of Karplus-Kolker, an algorithm and a program for the nuclear magnetic shielding calculations with ground-state wave functions were developed. The calculations of nuclear magnetic shielding σ in some
Aminova R., Mushkin V.
core  

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