Results 161 to 170 of about 633,406 (289)

Mechanistic Basis of Cholesterol Binding and Transfer in NPC2: Insights From Molecular Dynamics Simulations. [PDF]

Chembiochem
Patel S, Elghobashi-Meinhardt N.
europepmc   +1 more source

High Entropy Wide‐Bandgap Borates with Broadband Luminescence and Large Nonlinear Optical properties

Advanced Functional Materials, EarlyView.
High‐entropy rare‐earth borates exhibit excellent nonlinear optical and broadband luminescence properties arising from multi‐component doping, chemical disorder, increased configurational entropy, and increased lattice and electronic anharmonicity. This formulation enabled us to obtain a large, environmentally stable single crystal with 3X higher laser‐
Saugata Sarker, Yu Wang, Yongwen Sun, Caeli Benyacko, Saeed S.I. Almishal, Tao Zhou, Zhiyu Zhang, Jadupati Nag, Himirkanti Sarkar, Jeffrey Shallenberger, Hemant Yennawar, Yang Yang, Jon‐Paul Maria, Zhiqiang Mao, Venkatraman Gopalan   +14 more
wiley   +1 more source

Special Issue "Role of Molecular Dynamics Simulations and Related Methods in Drug Discovery". [PDF]

Int J Mol Sci
Liu H.
europepmc   +1 more source

From Food to Power: Hydrogel Thermoelectrics for Ingestible Electronics

Advanced Functional Materials, EarlyView.
We introduce a fully edible thermoelectric–electrochromic platform that harvests heat from food and converts it into a visible color change. N‐type and p‐type hydrogel thermoelectric generators connected in series power anthocyanin‐based electrochromic displays, demonstrating the feasibility of safe, biodegradable, ingestible systems for on‐food ...
Antonia Georgopoulou, Bokeon Kwak, Dario Floreano, Esther Amstad   +3 more
wiley   +1 more source

Temperature-Dependent Active-Site Rearrangements of PETaseSM14: Insights from Molecular Dynamics Simulations. [PDF]

Int J Mol Sci
Nam KH.
europepmc   +1 more source

Facet‐Engineered S‐Scheme Heterostructure With Enhanced Active Sites for Efficient Photocatalytic Degradation of Organic Contaminants

Advanced Functional Materials, EarlyView.
The facet‐engineered ZnO/Zn3In2S6 heterostructure, dominated by {001} plane coupling, exposes abundant unsaturated Zn sites with elongated Zn─O bonds, directing photoexcited charge carriers along an S‐scheme pathway and suppressing recombination. Enhanced interfacial Zn adsorption toward bisphenol A and methylene blue further synergistically promotes ...
Yang Yang, Zisheng Du, Hongyuan Yang, Debabrata Bagchi, Ruotao Yang, Prashanth W. Menezes, Sugang Meng   +6 more
wiley   +1 more source

Molecular dynamics simulations of EXAFS in germanium

Open Physics, 2011
Timoshenko Janis, Kuzmin Alexei, Purans Juris   +2 more
doaj   +1 more source

Thermal Decomposition Mechanism of β‑HMX under Irradiation Damage Based on Molecular Dynamics Simulations. [PDF]

ACS Omega
Liu R, Li WY, Guo WX, Yun XY, Wang YL, Qin WW, Wang T.   +6 more
europepmc   +1 more source

Localized High‐Concentration Electrolyte with Water‐Miscible Diluent Enables Stable Zinc Deposition and Long‐Life Aqueous Zinc Metal Batteries

Advanced Functional Materials, EarlyView.
A diisopropyl ether (DIPE)‐based, localized, high‐concentration electrolyte is developed to stabilize both electrodes in aqueous zinc batteries. By reducing water activity and promoting anion‐rich zinc‐ion solvation, it builds robust interphases at both the cathode and anode, ensuring uniform deposition, suppressed corrosion, and highly reversible ...
Yuxuan Wu, Ziwei Zhao, Yue Fei, Hao Zhang, Ge Li   +4 more
wiley   +1 more source

Silicate Rings in Woody Biomass Ash Melts Based on Molecular Dynamics Simulations. [PDF]

ACS Omega
Ma C.
europepmc   +1 more source