Results 111 to 120 of about 40,239 (260)

Azafluorene derivatives as inhibitors of SARS CoV-2 RdRp: Synthesis, physicochemical, quantum chemical, modeling and molecular docking analysis. [PDF]

J Mol Struct, 2020
Venkateshan M, Muthu M, Suresh J, Ranjith Kumar R.   +3 more
europepmc   +1 more source

Quantum chemical modelling of the oxidation of myoglobin

, 2004
The electronic structure (charge distribution, bond indices) and the geometry (bond distances and angles) of the deoxyheme and the oxyheme with coordinated proximal histidine in their reduced and oxidized form were determined by the INDO method. The effect of the distal histidine (in the case of the oxyheme) and a water molecule (in the case of the ...
Ilkowska, E., Witko, M., Tokarz-Sobieraj, R., Stochel, Grażyna   +3 more
openaire   +1 more source

Dynamic Observation of Lacy Pattern Formation in a Bone Tissue Model Using Liquid Phase Scanning Transmission Electron Microscopy

Advanced Functional Materials, EarlyView.
Here, we establish a low‐dose liquid‐phase electron microscopy workflow for real‐time observation of biological processes in hydrated conditions. Beam damage is reduced by imaging only 20% of the pixels and reconstructing the complete image using an inpainting algorithm.
Luco Rutten, Avital Wagner, Rona Roverts, Luco Buise, Ben Joosten, Anat Akiva, Elena Macías‐Sánchez, Nico Sommerdijk   +7 more
wiley   +1 more source

Zeolite Heulandite Modified with N,N′-bis(3-Triethoxysilylpropyl)thiourea—Adsorption of Ni(II) and Cu(II) Ions: A Quantum Chemical Insight into the Mechanism

Molecules
A new sorption material (GS) was obtained by the modification of heulandite zeolite (G) with N,N′-bis-(3-triethoxysilylpropyl)thiocarbamide (S). The composition, structure, and surface morphology of the GS material were confirmed using elemental analysis,
Elena G. Filatova, Arailym M. Nalibayeva, Oksana V. Lebedeva, Sergey A. Beznosyuk, Andrey V. Ryabykh, Elizaveta N. Oborina, Yerlan N. Abdikalykov, Mirgul Zh. Turmukhanova, Igor B. Rozentsveig, Sergey N. Adamovich   +9 more
doaj   +1 more source

Unexpected Asymmetric Mn‐Sb Site Mixing and Reentrant Spin‐Glass State of MnSb2Te4

Advanced Functional Materials, EarlyView.
MnSb2Te4 is an intrinsic magnetic topological insulator. Its properties are extraordinarily sensitive to tiny defects, making structural studies essential for understanding how magnetism and topology work together. This work shows that Mn can be unevenly distributed within the crystal and how that disorder is linked to a newly reported spin‐glass state
Gustavo Chavez Ponce de Leon, Ahmad Dibajeh, Gert ten Brink, Majid Ahmadi, Suyang Sun, Wei Zhang, Bart Jan Kooi, George Palasantzas   +7 more
wiley   +1 more source

Nanoamphizymes: Self‐Assembled Amphiphilic Enzymatic Nanomaterials for High‐Performance Biocatalysis and Biosensing

Advanced Functional Materials, EarlyView.
An amphiphilic GOx nanoamphizyme was constructed by covalently introducing hydrophobic PPNI linkers onto GOx, enabling spontaneous self‐assembly into tunable nanoparticles. Mild crosslinking further stabilized the assemblies and enhanced catalytic performance and stability.
Yuan‐Hao Hsiao, Rajan Deepan Chakravarthy, Po‐Hsiang Chen, Abdelreheem Abdelfatah Saddik, Hsin‐Chieh Lin   +4 more
wiley   +1 more source

GeS as an Emerging OTS Material: Atomic Structure and Modeling of ON/OFF Switching

Advanced Functional Materials, EarlyView.
The structural puzzle of glassy GeS, an advanced memory‐selector material, has finally been disentangled, revealing a patchwork of mixed tetrahedral and trigonal species. Under a high electric field, over‐ and under‐coordinated Ge and S defects, together with three‐membered rings, form an interconnected network associated with localized and extended ...
Andrey Tverjanovich, Jörg C. Neuefeind, Chris J. Benmore, Daniele Fontanari, Anton Sokolov, Maxim Khomenko, Shinji Kohara, Aleksei Bytchkov, Takeshi Usuki, Maria Bokova, Mohammad Kassem, Pascal Masselin, Mariana Milochova, Eugene Bychkov   +13 more
wiley   +1 more source

Remote Activation of Wnt Signaling and Cell Proliferation by E‐Cadherin Magnetomechanical Stimulation

Advanced Functional Materials, EarlyView.
A pioneering magnetogenetic toolkit enables non‐invasive, precise spatiotemporal modulation of intracellular Wnt/β‐catenin signaling. Functionalized magnetic nanoparticles (MNPs@E/EC15) target cellular E‐cadherins to generate localized magnetomechanical forces under low‐intensity magnetic fields.
Christian Castro‐Hinojosa, Pablo Martínez‐Vicente, Lucía G. Recaredo, Susel Del Sol‐Fernández, Pilar Gomollón‐Zueco, Yilian Fernández‐Afonso, Raluca M. Fratila, María Moros   +7 more
wiley   +1 more source

Dirac Semimetallicity Enabled by Stripe Antiferromagnetism in Monolayer FeSe

Advanced Functional Materials, EarlyView.
In monolayer FeSe, stripe antiferromagnetic order selectively breaks mirror symmetry, enabling odd inter‐orbital hybridization between opposite‐parity Fe 3d states. This mechanism stabilizes symmetry‐protected Dirac nodes with nontrivial Wilson‐loop topology and edge states, accompanied by a strong orbital diamagnetic susceptibility as an experimental ...
Darius‐Alexandru Deaconu, Aneesh Agarwal, Sam Azadi, Rodion Vladimirovich Belosludov, Robert‐Jan Slager, Mohammad Saeed Bahramy   +5 more
wiley   +1 more source

Quantum Chemical Modeling of Pressure-Induced Spin Crossover in Octahedral Metal-Ligand Complexes. [PDF]

Chemphyschem, 2019
Stauch T, Chakraborty R, Head-Gordon M.
europepmc   +1 more source