Results 171 to 180 of about 68,348 (275)

Revisiting Target‐Aware de novo Molecular Generation with TarPass: Between Rational Design and Texas Sharpshooter

Advanced Science, EarlyView.
TarPass provides a rigorous benchmark for target‐aware de novo molecular generation by jointly evaluating protein‐ligand interactions, molecular plausibility, and drug‐likeness on 18 well‐studied targets. Results show that current models often fail to consistently surpass random baseline in target‐specific enrichment, while post hoc multi‐tier virtual ...
Rui Qin, Zijie Chen, Yurong Li, Meijing Fang, Longji Shen, Yilong Su, Odin Zhang, Qinghan Wang, Qun Su, Jike Wang, Tingjun Hou, Yu Kang   +11 more
wiley   +1 more source

Thermoelectric Gating Organic Electrochemical Transistors Enabled by Printable Ionogels With n‐p Convertible Thermopower

Advanced Science, EarlyView.
A type of thermoelectric ionogels with convertible n‐p thermopowers are demonstrated with Seebeck coefficients ranging from ‐3.61 to +9.74 mV K−1. Thus, thermoelectric gating organic electrochemical transistor is achieved by employing ionogel as thermoelectric modules and ionic dielectrics simultaneously, paving the road to self‐powered, highly ...
Xingyu Hu, Xinwen Yan, Ling Huang, Xiaohang Zhang, Xuan Cao, Cong Zhang, Qingqing Sun, Hanyu Jia, Xuying Liu   +8 more
wiley   +1 more source

Fluxional Halogen Bonds Versus Interlayer Stacking - Theory Meets Experiment. [PDF]

Chemistry
Gao CY, Schmidt A, Wang R, Strohmann C, Englert U, Li SD.   +5 more
europepmc   +1 more source

Overcoming Perovskite Corrosion and De-Doping Through Chemical Binding of Halogen Bonds Toward Efficient and Stable Perovskite Solar Cells. [PDF]

Nanomicro Lett, 2022
Ren G, Han W, Zhang Q, Li Z, Deng Y, Liu C, Guo W.   +6 more
europepmc   +1 more source

Decoupling Intrinsic Molecular Efficacy From Platform Effects: An Interpretable Machine Learning Framework for Unbiased Perovskite Passivator Discovery

Advanced Science, EarlyView.
This study establishes an interpretable machine learning framework that disentangles the intrinsic molecular efficacy of passivators from experimental platform effects—enabling unbiased, high‐throughput discovery of effective perovskite surface modifiers.
Jing Zhang, Ziyuan Li, Shan Gao, Zhen Zhu, Jing Wang, Xiangmei Duan   +5 more
wiley   +1 more source

Halogen bonds between ligands and proteins: Can we use them in validation? [PDF]

Protein Sci
de Vries I, Tsiompanaki G, Perrakis A, Joosten RP.   +3 more
europepmc   +1 more source

A Designed, Highly Efficient Pyrrolysyl-tRNA Synthetase Mutant Binds o-Chlorophenylalanine Using Two Halogen Bonds. [PDF]

J Mol Biol, 2022
Vatansever EC, Yang KS, Geng ZZ, Qiao Y, Li P, Xu S, Liu WR.   +6 more
europepmc   +1 more source

Atroposelective Construction of Axially Chiral Tetraarylethenes Via NHC‐Catalyzed Desymmetrization

Advanced Science, EarlyView.
We report the first NHC‐catalyzed atroposelective synthesis of axially chiral TAEs via oxidative desymmetrization of prochiral TAE dialdehydes. This catalytic strategy operates under mild conditions and accommodates a broad range of phenolic and nitrogen nucleophiles, delivering diverse axially chiral TAEs in good yields and up to 99% ee.
Yang‐Ze Zheng, Ting‐Rui Luan, Ming‐Hao Song, Zhaofeng Sun, Chuan‐Jun Lu, Long‐Long Xi, Ren‐Rong Liu   +6 more
wiley   +1 more source

Halogen Bonds under Electric Field with Quantum Accuracy and Relativistic Basis Sets. [PDF]

J Phys Chem A
Ottanà G, Mastronardo S, Eminger P, Mráziková K, Trusso S, Saija F, Ferus M, Monsù Scolaro L, Xie J, Tommasini M, Cassone G.   +10 more
europepmc   +1 more source

Twisted MoS2 Bilayers as Functional Elements in Memtransistors: Hysteresis, Optical Signatures, and Photocurrent Kinetics

Advanced Electronic Materials, EarlyView.
ABSTRACT Layered 2D materials are considered as promising for memristive applications due to their ultimate vertical scalability compared to conventional semiconductor films and pronounced hysteresis properties. Bias‐resolved Raman and Photoluminescence mapping is used to quantify strain from phonon shifts and carrier density from the exciton‐trion ...
Vladislav Kurtash, Ilya Eliseyev, Valery Davydov, Heiko O. Jacobs, Jörg Pezoldt   +4 more
wiley   +1 more source