Results 121 to 130 of about 146,521 (310)

FALCON: fast active learning for machine learning potentials in atomistic and ab initio molecular dynamics simulations

npj Computational Materials
Machine Learning (ML) potentials can be used for the construction of potential energy surfaces (PES) to avoid computationally expensive ab initio methods. However, many such applications still require a significant number of first-principles calculations
Noah Felis, Wilke Dononelli
doaj   +1 more source

Printed Integrated Logic Circuits Based on Chitosan‐Gated Organic Transistors for Future Edible Systems

Advanced Functional Materials, EarlyView.
Edible electronics needs integrated logic circuits for computation and control. This work presents a potentially edible printed chitosan‐gated transistor with a design optimized for integration in circuits. Its implementation in integrated logic gates and circuits operating at low voltage (0.7 V) is demonstrated, as well as the compatibility with an ...
Giulia Coco, Valerio Francesco Annese, Valerio Galli, Ilaria Penna, Debora Russo, Marina Veronesi, Rita Scarpelli, Stefania Sabella, Mario Caironi   +8 more
wiley   +1 more source

Theoretical Descriptors of Electrides

, 2018
This document is the unedited Author's version of a Submitted Work that was subsequently accepted for publication in the Journal of Physical Chemistry, copyright © American Chemical Society after peer review.
Johnson, Erin, Stephen G. Dale, Erin R. Johnson, Dale, Stephen   +3 more
core   +1 more source

Trapping the Transition State in a [2,3]-Sigmatropic Rearrangement by Applying Pressure

ACS Omega, 2022
Sourabh Kumar, Rahel Weiß, Felix Zeller, Tim Neudecker   +3 more
doaj   +1 more source

Prediction of Atmospheric Ozone Concentrations with a Temperature-Modulated Gas Sensor Array

Proceedings
Ozone is one of the most important pollutant gases. The excellent sensitivity and low limit of detection of gas sensors based on Semiconducting Metal Oxides (SMOXs) make them ideal candidates to accurately monitor outdoor air quality.
Arne Kobald, Udo Weimar, Nicolae Bârsan
doaj   +1 more source

Hot‐Film and Calorimetric Methods With Transient Heating for Measurement of High Biofluid Flow Rate

Advanced Functional Materials, EarlyView.
Accurate measurement of biofluid flow rate is vital for clinical diagnostics. We propose a transient heating strategy using short thermal pulses and peak temperature tracking to enhance the flow sensitivity of the hot‐Film and calorimetric methods. Simulations show how optimal heating time maximizes sensitivity across flow rates.
Yuanting Wei, Shupeng Li, Kyung Rok Pyun, Tianyu Yang, Bosung Kim, Haotian Yang, John A. Rogers, Yonggang Huang, Haohui Zhang   +8 more
wiley   +1 more source

XVII Mexican Meeting on Theoretical Physical Chemistry

, 2018
The RMFQT meeting is a long standing tradition within the Mexican Comp.Chem. community; a tradition that is now transcending our borders as more and more foreign students and researchers take part of this party, for it is a festive occasion indeed. This was the first time the RMFQT was held at a private institute, The Monterrey Institute of Technology.
openaire   +1 more source

DNA‐Templated 2D Heterostructures as Phototriggered Dynamic Nanohybrids: From Releasing Molecular Loads to Controlling Enzyme Biocatalytic Function

Advanced Functional Materials, EarlyView.
DNA strands are employed both as dynamic linkers and nanoscale templates for the integration of Ag2S nanoparticles on MoS2, which in turn imparted photothermal responsiveness; this feature permits the selective cargo (fluorophore, quantum dots or an enzyme) release from the MoS2 surface in response to local heat induced by light irradiation.
Kai Chen, Haosen Miao, Weiying Hong, Matteo Palma   +3 more
wiley   +1 more source

Exploring Curvature Effects in Direct‐Written 3D Curved Hollow Magnetic Nanoshells

Advanced Functional Materials, EarlyView.
Fabricated by a hybrid FEBID/CVD method, 3D PtC/Co3Fe core–shell heterostructures with engineered curvature and shell thickness exhibit complex reversal modes with axially symmetric N'eel‐type domain walls. XMCD‐PEEM combined with full‐scale micromagnetic simulations reveal how curvature and thickness govern the domain wall energy landscape and shape ...
Oleksii M. Volkov, Fabrizio Porrati, Florian Kronast, Riccardo Hertel, Pavlo Makushko, Olha Bezsmertna, Alexander Kuprava, Mohamad‐Assaad Mawass, Sven Barth, Michael Huth, Denys Makarov   +10 more
wiley   +1 more source

Identification of (−)(E)-N-[2(S)-Hydroxy-2-(4-hydroxyphenyl) ethyl]ferulamide, a Natural Product Isolated from Croton Pullei: Theoretical and Experimental Analysis

, 2011
Ferulic acid (FA) and its derivatives (FADs) are known for a variety of biological activities, such as photo-protective agent, antioxidant, antiatherogenic and antiplasmodial activities.
Davi do S.B. Brasil, Silvana de O. Silva, José Rogério A. Silva, Lourivaldo S. Santos, Rosana N.S. Peixoto, Cláudio N. Alves, Giselle M.S.P. Guilhon   +6 more
core   +1 more source