Results 181 to 190 of about 628,558 (285)

Effect of Solvents on Lignin-Surface Interactions via Molecular Dynamics Simulations. [PDF]

J Phys Chem B
Rajbangshi J, Sener C, Van Lehn RC.
europepmc   +1 more source

High‐Yield Synthesis of Fe‐NC Electrocatalysts Using Mg2+ Templating and Schiff‐Base Porous Organic Polymers

Advanced Functional Materials, EarlyView.
Fe─NC porous oxygen reduction electrocatalysts are prepared employing a 2,4,6‐Triaminopyrimidine‐based porous organic polymer, a Mg2+ Lewis acid, and a low‐temperature cation exchange protocol. Using the polymer precursor achieves high pyrolysis yields and results in atomically dispersed FeNx sites. The resulting catalysts feature hierarchical porosity
Eliot Petitdemange, Jinjie Zhu, Angus Pedersen, Joseph Parker, S. Esmael Balaghi, Shaohua Li, Silvia Favero, José Ignacio Martínez, Sarah Haigh, Maria‐Magdalena Titirici, Anna Fischer, Jesús Barrio   +11 more
wiley   +1 more source

CCD2MD: A Suite of Packages for Preparing Co-Folded Outputs for Molecular Dynamics Simulations. [PDF]

J Chem Inf Model
Blow KE, Parrag M, Stansfeld PJ.
europepmc   +1 more source

Three‐dimensional Antimony Sulfide Based Flat Optics

Advanced Functional Materials, EarlyView.
This work presents the development of a grayscale electron beam lithography (g‐EBL) method for fabricating antimony trisulfide (Sb2S3) nanostructures with customizable 3D profiles. The refractive index of g‐EBL patterned Sb2S3 is determined based on the synergy of genetic algorithm and transfer matrix method.
Wei Wang, Uwe Hübner, Anne Gärtner, Tao Chen, Joseph Köbel, Franka Jahn, Daniel Repp, Abhrodeep Dey, Henrik Schneidwind, Andrea Dellith, Jan Dellith, Torsten Wieduwilt, Matthias Zeisberger, Tanveer Ahmed Shaik, Astrid Bingel, Markus A. Schmidt, Jer‐Shing Huang, Ulf Peschel, Volker Deckert   +18 more
wiley   +1 more source

Locally ordered junctions govern diffusion in triglycerides: insights from molecular dynamics simulations. [PDF]

RSC Adv
Kitamura Y, Yasuda Y, Metoki J, Tsujino S, Yoshimura K, Watanabe T, Fujimoto K.   +6 more
europepmc   +1 more source

‘Oxygen Bound to Magnesium’ as High Voltage Redox Center Causes Sloping of the Potential Profile in Mg‐Doped Layered Oxides for Na‐Ion Batteries

Advanced Functional Materials, EarlyView.
Na‐ion batteries ‐ Impact of doping on the oxygen redox: The sloping potential of NaMg0.1Ni0.4Mn0.5O2 above 4.0 V is caused by a new redox center (arising from the ‘O bound to Mg’), having a higher potential but being more irreversible compared to the ‘O bound to Ni’.
Yongchun Li, Konstantin Köster, Katherine A. Mazzio, Yanan Sun, Annica I. Freytag, Deniz Wong, Christian Schulz, Götz Schuck, Volodymyr Baran, Alba San Jose Mendez, Marcin Zając, Payam Kaghazchi, Philipp Adelhelm   +12 more
wiley   +1 more source

Molecular Dynamics Simulation [PDF]

, 2008
openaire   +2 more sources

Coarse-Grained Molecular Dynamics Simulations of Lipid Nanodroplets and Endosomal Membranes: Focusing on the Fusion Mechanisms. [PDF]

Int J Mol Sci
Go YJ, Jadamba E, Shin H.
europepmc   +1 more source

Generating Cell Surface Nucleated Hydrogels with an Artificial Membrane‐Binding Transglutaminase

Advanced Functional Materials, EarlyView.
Cell‐based therapies require advanced strategies to enhance cell delivery and bioactivity. Cell membrane engineering offers an avenue to impart new functions to delivered cells to boost their viability and function. Here, an artificial membrane‐binding transglutaminase is generated and biophysically characterized.
Rosalia Cuahtecontzi Delint, Tao Li, Kapil D. Patel, Will H. Zhang, Ben M. Carter, Graham J. Day, Adam W. Perriman   +6 more
wiley   +1 more source

Atomically Revealing Bulk Point Defect Dynamics in Hydrogen‐Driven γ‐Fe2O3 → Fe3O4 → FeO Transformation

Advanced Functional Materials, EarlyView.
In situ TEM uncovers the atomic‐scale mechanisms underlying hydrogen‐driven γ‐Fe2O3→Fe3O4→FeO reduction. In γ‐Fe2O3, oxygen vacancies cluster around intrinsic Fe vacancies, leading to nanopore formation, whereas in Fe3O4, vacancy aggregation is suppressed, preserving a dense structure.
Yupeng Wu, Dongxiang Wu, Wenhui Zhu, Xiaobo Chen, Zhikang Zhou, Zhilu Liang, Shuonan Ye, Meng Li, Xiao Tong, Kim Kisslinger, Sooyeon Hwang, Dmitri Zakharov, Renu Sharma, Judith C. Yang, Guangwen Zhou   +14 more
wiley   +1 more source