Results 111 to 120 of about 11,273 (240)

Key contemporary considerations for halogens in drug discovery. [PDF]

Future Med Chem
Ali S, Zhou J.
europepmc   +1 more source

Ligand‐Induced Electronic Response Enables Predictive QM/MM Simulations

Advanced Science, EarlyView.
Quantum mechanics/molecular mechanics (QM/MM) simulations are powerful tools for modeling complex molecular systems; however, their predictability has been constrained by the ambiguous definition of the QM region. An electronically informed protocol is introduced that defines QM regions by quantifying guest‐induced orbital shifts and charge ...
Nichika Ozawa, Nahoko Kuroki, Hirotoshi Mori   +2 more
wiley   +1 more source

Critical Limitations in Cryogenic Laser Cooling of Solids: Symmetry‐Related Fluorescence Trapping and Condensation‐Induced Parasitic Heating

Advanced Science, EarlyView.
This study uncovers two overlooked bottlenecks in cryogenic laser cooling of solids: symmetry‐driven fluorescence trapping and water vapor condensation. We demonstrate that breaking sample symmetry enhances fluorescence escape, while condensation dominates parasitic heating below 135 K.
Biao Zhong, Jiayi Zhang, Haodong Yang, Lianzhong Deng, Mauro Tonelli, Ercang Luo   +5 more
wiley   +1 more source

Impact of Single Halogen Atom Substitutions on Antiviral Profile of Inhibitors Targeting SARS-CoV‑2 Main Protease. [PDF]

ACS Omega
Bulut H, Higashi-Kuwata N, Ogata-Aoki H, Hayashi H, Takamune N, Kishimoto N, Das D, Li M, Wlodawer A, Misumi S, Tamamura H, Mitsuya H.   +11 more
europepmc   +1 more source

High‐Resolution Multispectral Photovoltaic Imagers from Visible to Short‐Wave Infrared

Advanced Science, EarlyView.
We demonstrate a monolithic quad‐spectral imager that seamlessly integrates visible and short‐wave infrared detection on a single chip. Through direct photopatterning of an all‐polymer bulk heterojunction and colloidal quantum dots, the device achieves high‐resolution (640 × 512) imaging across 350–2400 nm, enabling multispectral capture for ...
Wanqing Li, Cheng Bi, Min He, Xiaolong Zheng, Yuning Luo, Yimei Tan, Chenxi Liu, Salihuojia Talanti, Yanfei Liu, Ge Mu, Qun Hao, Kangkang Weng, Xin Tang   +12 more
wiley   +1 more source

Reactivity umpolung of the cycloheptatriene core in hexa(methoxycarbonyl)cycloheptatriene. [PDF]

Beilstein J Org Chem
Platonov DN, Belyy AY, Salikov RF, Erokhin KS, Tomilov YV.   +4 more
europepmc   +1 more source

Unsupervised Hierarchical Symbolic Regression for Interpretable Property Modeling in Complex Multi‐Variable Systems

Advanced Science, EarlyView.
UHSR translates complex chemical behavior into clear and explainable equations. Applied to thin‐layer chromatography, it automatically uncovers the mathematical rules linking a molecule's structure to its polarity. This approach matches the accuracy of advanced AI while providing interpretable results, earning greater trust from chemists. The method is
Siyu Lou, Chengchun Liu, Dongxiao Zhang, Yuntian Chen, Fanyang Mo   +4 more
wiley   +1 more source

Which halogen to choose? Comparing the effects of chlorine and fluorine as bioisosteric substituents in drug design. [PDF]

Chem Sci
Summerfield CJE, Pattison G.
europepmc   +1 more source

Regioisomeric Effects on Enhancing p‐Type Characteristics of Self‐Assembled Molecules in Inverted Perovskite Solar Cells

Advanced Science, EarlyView.
Regioisomeric effects are a critical design parameter in self‐assembled monolyaer (SAM) engineering, underscoring their importance for optimizing buried interface properties and advancing the performance and stability of inverted perovskite solar cells.
Myeong‐Ho Hong, Sanwan Liu, Seong Chan Cho, Seung‐Joo Chang, Sang Uck Lee, Nam‐Gyu Park   +5 more
wiley   +1 more source

Planar hexacoordinate chlorine. [PDF]

Chem Sci
Cheng YX, Bai LX, Martínez-Villarino F, Guo JC, Merino G.   +4 more
europepmc   +1 more source