Results 261 to 270 of about 663,798 (288)

Computational Chemistry: Abstracts 457-459

CHIMIA, 2006
doaj   +2 more sources

Retracted: Two Myricetin-Derived Flavonols from Morella rubra Leaves as Potent α-Glucosidase Inhibitors and Structure-Activity Relationship Study by Computational Chemistry. [PDF]

Oxid Med Cell Longev
Longevity OMAC.
europepmc   +1 more source

Photoswitching Conduction in Framework Materials

Advanced Functional Materials, EarlyView.
This mini‐review summarizes recent advances in state‐of‐the‐art proton and electron conduction in framework materials that can be remotely and reversibly switched on and off by light. It discusses the various photoswitching conduction mechanisms and the strategies employed to enhance photoswitched conductivity.
Helmy Pacheco Hernandez, Stefan Hecht, Wolfgang Wenzel, Lars Heinke, Mariana Kozlowska   +4 more
wiley   +1 more source

Teaching Computational Chemistry Using Computers

CHIMIA, 1995
Jacques Weber, Pierre-Yves Morgantini
doaj   +2 more sources

Tunable Coordination Number in Non‐Metal‐Introduced Copper Catalysts Enables High‐Performance Electrochemical CO2 Reduction to C2 Products

Advanced Functional Materials, EarlyView.
Copper catalysts introduced with different non‐metallic elements regulating the coordination number of Cu are prepared by magnetron sputtering. Reducing the Cu coordination number enhances C─C coupling and boosts C2+ product selectivity, by lowering the energy barrier for the *CO → *CHO conversion step. The optimized Si‐doped Cu catalyst achieves a C2+
Xiaoye Du, Bo Gao, Yixuan Yang, Young In Jo, Dan Qian, Chunhui Xiao, Shujiang Ding, Zhongxiao Song, Ki Tae Nam   +8 more
wiley   +1 more source

Mechanical Properties of Architected Polymer Lattice Materials: A Comparative Study of Additive Manufacturing and CAD Using FEM and µ‐CT

Advanced Functional Materials, EarlyView.
This study examines how pore shape and manufacturing‐induced deviations affect the mechanical properties of 3D‐printed lattice materials with constant porosity. Combining µ‐CT analysis, FEM, and compression testing, the authors show that structural imperfections reduce stiffness and strength, while bulk material inhomogeneities probably enhance ...
Oliver Walker, Thierry Roland, Damien Favier, Antoine Egele, Michael Heymann, Cosima Stubenrauch   +5 more
wiley   +1 more source

An Ultra‐Robust Memristor Based on Vertically Aligned Nanocomposite with Highly Defective Vertical Channels for Neuromorphic Computing

Advanced Functional Materials, EarlyView.
An ultra‐robust memristor based on SrTiO3‐CeO2 (S‐C) vertically aligned nanocomposite (VAN) achieving exceptional endurance of 1012 switching cycles via interface engineering. Artificial neural networks (ANNs) integrated with S‐C VAN memristors exhibit high training accuracy across multiple datasets.
Zedong Hu, Hongyi Dou, Jeremy B. Gan, Cun Li, Xuanyu Sheng, Juanjuan Lu, Abhijeet Choudhury, Jialong Huang, Yizhi Zhang, Zhongxia Shang, Ye Cao, Xinghang Zhang, Haiyan Wang   +12 more
wiley   +1 more source

Identification of SARS-CoV-2 Mpro inhibitors through deep reinforcement learning for de novo drug design and computational chemistry approaches. [PDF]

RSC Med Chem
Hazemann J, Kimmerlin T, Lange R, Mac Sweeney A, Bourquin G, Ritz D, Czodrowski P.   +6 more
europepmc   +1 more source

OpenChem: A Deep Learning Toolkit for Computational Chemistry and Drug Design

Maria Korshunova, Boris Ginsburg, Alexander Tropsha, Olexandr Isayev   +3 more
openalex   +1 more source

Session Computational Chemistry

CHIMIA
doaj