Results 91 to 100 of about 140,419 (292)
Advanced Materials, Volume 37, Issue 13, April 2, 2025.A single object with dual properties – degradable and non‐degradable – is fabricated in a single print simply by switching the printing colors. The advanced multi‐material printing is enabled by the combination of a fully wavelength‐orthogonal photoresin and a monochromatic tunable laser printer, paving the way for precise multi‐material ...
Xingyu Wu +5 more
wiley +1 more source
Clathrate Structure of Fullerite C60 [PDF]
arXiv, 2021 Investigations of clathrate structures have gained a new impetus with the recent discovery of room-temperature superconductivity in metal hydrides. Here we report the finding, through density functional theory calculations, of a clathrate phase in the fullerite C60 system.
arxiv
Advanced Materials, EarlyView.This review examines the critical role of neighboring active motifs in heterogeneous catalysts, emphasizing how their synergistic cooperativity can be rationally designed to modulate catalytic properties. The discussion centers on the modulation of electronic and geometric structures, categorizing the catalytic systems into metal‐acid (Brønsted/Lewis ...
Peng Yuan +2 more
wiley +1 more source
Photo-induced reactions from efficient molecular dynamics with electronic transitions using the FIREBALL local-orbital density functional theory formalism [PDF]
, 2014 The computational simulation of photo-induced processes in large molecular systems is a very challenging problem. Here, we present a detailed description of our implementation of a molecular dynamics with electronic transitions algorithm within the local-orbital density functional theory code Fireball, suitable for the computational study of these ...
arxiv +1 more source
Exploring endoperoxides as a new entry for the synthesis of branched azasugars
Beilstein Journal of Organic Chemistry, 2017 A new class of nitrogen-containing endoperoxides were synthesised by a photochemical [4 + 2]-cycloaddition between a diene and singlet oxygen. The endoperoxides were dihydroxylated and protected to provide a series of endoperoxide building blocks for ...
Svenja Domeyer +3 more
doaj +1 more source
Computational study of a model system of enzyme-mediated [4+2] cycloaddition reaction. [PDF]
PLoS ONE, 2015 A possible mechanistic pathway related to an enzyme-catalyzed [4+2] cycloaddition reaction was studied by theoretical calculations at density functional (B3LYP, O3LYP, M062X) and semiempirical levels (PM6-DH2, PM6) performed on a model system.
Evgeniy G Gordeev, Valentine P Ananikov
doaj +1 more source
A Photonastic Prototissue Capable of Photo‐Mechano‐Chemical Transduction
Advanced Materials, EarlyView.Mimicking energy transduction in prototissue assemblies remains a challenge of bottom‐up synthetic biology. In this work, prototissues integrating protocells with photothermal gold nanoparticle proto‐organelles and a thermoresponsive polymeric proto‐cortex are developed.
Agostino Galanti +7 more
wiley +1 more source
Machine learning-guided computational screening of new bio-orthogonal click reactions [PDF]
arXiv, 2022 Bio-orthogonal click chemistry has become an indispensable part of the biochemist's toolbox. Despite the wide variety of applications that have been developed in recent years, only a limited number of bio-orthogonal click reactions have been discovered so far, most of them based on (substituted) azides. In this work, we present a computational workflow
arxiv
Nature Communications, 2022 There is great interest in methods for catalytic enantioselective construction of axially chiral compounds found in natural products. Here, the authors develop a cycloaddition strategy for atroposelective construction of indole-based biaryls via chiral ...
Hui Yang +8 more
doaj +1 more source
Adjusting Cell‐Surface Interactions Through a Covalent Immobilization of Biomolecules
Advanced Materials Interfaces, EarlyView.This review presents an overview of current and emerging immobilization techniques coupled with an in‐depth investigation of the underlying mechanisms governing the activity and stability of covalently immobilized biomolecules. The aim of this study is to serve as a guide for the development of long‐lasting biomedical coatings with versatile biological
Sara Shakibania +2 more
wiley +1 more source