Perspective on Theoretical Modeling of Soft Molecular Machines and Devices: A Fusion of Data-Driven Approaches with Traditional Computational Chemistry Algorithms. [PDF]
ChemistryOpenZazza C +3 more
europepmc +1 more source
Band Alignment in In‐Oxo Metal Porphyrin SURMOF Heterojunctions
Advanced Functional Materials, EarlyView.Porphyrin core metalation in indium‑oxo SURMOFs enables systematic tuning of band edge positions without altering the crystal structure. First‑principles calculations reveal type‑I and type‑II heterostructures as well as multi‑junction energy cascades, establishing a modular strategy for exciton funneling and charge separation in optoelectronic ...
Puja Singhvi, Nina Vankova, Thomas Heine
wiley +1 more source
Deepmol: an automated machine and deep learning framework for computational chemistry. [PDF]
J CheminformCorreia J, Capela J, Rocha M.
europepmc +1 more source
Exploring the Cocrystal Landscape of Posaconazole by Combining High-Throughput Screening Experimentation with Computational Chemistry. [PDF]
Cryst Growth Des, 2023 Guidetti M +4 more
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Advanced Functional Materials, EarlyView.A previously unreported coordination motif stabilising single Fe atoms by indigo chelation and pyridyl coordination on Au(111) has been revealed. By using planar tritopic pyridyl linkers (TPyB), extended 2D porous networks of indigo3(TPyB)2Fe6 form. These networks can be crystalline or vitreous and offer an environment where individual coordination ...
Hongxiang Xu +9 more
wiley +1 more source
Target screening and optimization of candidate compounds for breast cancer treatment using bioinformatics and computational chemistry approaches. [PDF]
Front PharmacolXu J, Li X, Jia Y.
europepmc +1 more source
Definition of the Acceptor Substrate Binding Specificity in Plant Xyloglucan Endotransglycosylases Using Computational Chemistry. [PDF]
Int J Mol Sci, 2022 Stratilová B +3 more
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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 +4 more
wiley +1 more source