Results 71 to 80 of about 16,263,301 (302)

First-principles study of optical, elastic anisotropic and thermodynamic properties of TiN under high temperature and high pressure

open access: yesCondensed Matter Physics, 2017
The optical, elastic anisotropic and thermodynamic properties of TiN in the NaCl (B1) structure are analyzed in detail in the temperature range from 0 to 2000 K and the pressure range from 0 to 20 GPa.
R. Yang, C. Zhu, Q. Wei, K. Xiao, Z. Du
doaj   +1 more source

Liver organoids: modelling complexity in homeostasis and disease

open access: yesFEBS Letters, EarlyView.
Studying liver in vitro has been challenging because simple 2D cell cultures fail to capture liver's cellular and architectural complexity. To bridge this gap, scientists increasingly use organoids, 3D liver models which better mimic liver composition and function. This review examines recent advances in liver organoid complexity and realism, discusses
Anna M. Dowbaj, Meritxell Huch
wiley   +1 more source

Electronic and Magnetic Properties of Ni-Doped Zinc-Blende ZnO: A First-Principles Study

open access: yesNanomaterials, 2018
The electronic structure, band structure, density of state, and magnetic properties of Ni-doped zinc-blende (ZB) ZnO are studied by using the first-principles method based on the spin-polarized density-functional theory.
Suqin Xue   +4 more
doaj   +1 more source

Machine learning prediction on intermetallic compounds with implemented virtual-center-atom structural descriptor

open access: yesScience and Technology of Advanced Materials: Methods, 2022
A virtual-center-atom (VCA) structural descriptor was proposed to construct machine learning potentials which can be applied in studying alloy materials.
Zhenwei Li, Junjie Wang
doaj   +1 more source

First-Principles-Based Insight into Electrochemical Reactivity in a Cobalt-Carbonate-Hydroxide Pseudocapacitor

open access: yes, 2023
Cobalt carbonate hydroxide (CCH) is a pseudocapacitive material with remarkably high capacitance and cycle stability. Previously, it was reported that CCH pseudocapacitive materials are orthorhombic in nature.
Takahiro Toma   +7 more
core   +1 more source

Synergistic perspectives—How single‐molecule biophysics complement biochemical understanding

open access: yesFEBS Letters, EarlyView.
In this review, we discuss how ensemble biochemistry and single‐molecule approaches are complementary, outline commonly used single‐molecule techniques, and illustrate their relevance through two representative case studies: chromatin organization by SMC complexes and pathway choice during DNA double‐strand break repair.
Sara De Bragança   +2 more
wiley   +1 more source

E_min: A First-Principles Thermochemical Descriptor for Predicting Molecular Synthesizability [PDF]

open access: yes
Predicting the synthesizability of a new molecule remains an unsolved challenge that chemists have long tackled with heuristic approaches. Here, we report a new method for predicting synthesizability using a simple, yet accurate thermochemical descriptor.
Hassan, Harb   +6 more
core   +1 more source

Translophagy—A potential link between autophagy impairment and translational errors

open access: yesFEBS Letters, EarlyView.
Neurodegenerative diseases are characterised by the accumulation of abnormal proteins and protein aggregates, but their origin often remains unknown. We propose that selective autophagy removes damaged protein‐making machinery, preventing errors during protein synthesis.
Mykola V. Korolchuk   +11 more
wiley   +1 more source

Structural and biochemical analysis of a B12 superbinder

open access: yesFEBS Letters, EarlyView.
BtuG proteins are vitamin B12 scavengers in Bacteroides thetaiotaomicron, a dominant human gut bacterium. We present crystal structures of three BtuG homologs bound to cobalamin and its precursor cobinamide, revealing picomolar binding affinities, among the highest known for any natural protein.
Jose M. Martinez Felices   +3 more
wiley   +1 more source

Nuclear radii from first principles

open access: yesFrontiers in Physics
With the combination of nuclear interactions from chiral effective field theory and various many-body techniques, one can perform systematically improvable ab initio calculations.
Takayuki Miyagi
doaj   +1 more source

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