Results 231 to 240 of about 2,372,774 (365)

A Redox-Active Hydrogen Bond Acceptor Enables Ligand Exchange in a Zinc Complex. [PDF]

Inorg Chem
Gilchrist CN, Zeller M, Kiernicki JJ.
europepmc   +1 more source

Achieving Chemical Accuracy in Cyclodextrin Host–Guest Binding via Integrative Atomistic Modelling

Advanced Science, EarlyView.
A generalizable computational framework is presented that overcomes long‐standing challenges in modelling cyclodextrin host‐guest binding by integrating host‐specific force‐field refinement, equilibrium enhanced sampling, nonequilibrium alchemical switching, convolution sampling of independent works, rigorous finite‐size corrections, and QM‐based ...
Xiaohui Wang, Linqiong Qiu, Hongyu Wang, Wenting Tang, Jiayang Leng, John Z. H. Zhang, Piero Procacci, Zhaoxi Sun   +7 more
wiley   +1 more source

JOYCE3.0: A General Protocol for the Specific Parametrization of Accurate Intramolecular Quantum Mechanically Derived Force Fields

Samuele Giannini, P. M. Martinez, Abderrahmane Semmeq, J. Gálvez, Anna Piras, Alessandro Landi, Daniele Padula, J. G. Vilhena, Javier Cerezo, Giacomo Prampolini   +9 more
openalex   +2 more sources

Analysis of two intramolecular proton transfer processes in terms of the reaction force

, 2004
Alejandro Toro‐Labbé, Soledad Gutiérrez‐Oliva, Monica C. Concha, Jane S. Murray, Peter Politzer   +4 more
openalex   +2 more sources

Enzyme‐Inspired Hydrogen‐Bonded Organic Frameworks for Synergistic Capture, Detection, and Degradation of Nerve Agent Simulants

Advanced Science, EarlyView.
FDU‐HOF‐5, an enzyme‐inspired hydrogen‐bonded framework, enables targeted capture, real‐time visual alert, and detoxification of nerve agent simulants through biomimetic sites and multivalent interactions. Integrable into protective gear, it pioneers on‐site threat monitoring strategies for persistent neurotoxic hazards, advancing smart, responsive ...
Jiabao Liu, Guanglai Mo, Xiangyu Gao, Yingjia Deng, Yijin Wang, Qingyu Niu, Yujie Lei, Bin Fei, Joanne Yip, Zhaozhen Zhang, Jie Wu, Yunbo Bi, Kaikai Ma, Zhiqiang Li, Peng Li   +14 more
wiley   +1 more source

Site- and conformer-specific reaction dynamics of glycine with the hydroxyl radical. [PDF]

Commun Chem
Gruber B, Czakó G.
europepmc   +1 more source

High‐Performance Ambipolar Organic Electrochemical Transistors Based on Diketopyrrolopyrrole‐Dialkoxybithiazole Conjugated Polymers for Single‐component Inverters

Advanced Science, EarlyView.
Two donor‐acceptor conjugated polymers, incorporating diketopyrrolopyrrole (DPP) and dialkoxybithiazole (2Tz) units with ethylene glycol (EG) side chains, exhibit relatively balanced ambipolar organic electrochemical transistor (OECT) performance. This ambipolarity enables the realization of single‐component complementary inverters capable of ternary ...
Jiazheng Li, Zhi Li, Jiayu Huang, Jingjing Su, Peijie Xu, Siwen Wang, Ping Zhang, Yuchuan Tian, Tao Pan, Junyang Liu, Junyu Li, Gang Ye, Ryan C. Chiechi, Yanxi Zhang, Wenjing Hong   +14 more
wiley   +1 more source

Nanogels with volume phase transition for biomedical applications. [PDF]

Nat Commun
Li Z, Yang X, Li Z.
europepmc   +1 more source

Methylation‐Induced Permanent Charge Polarization in Covalent Organic Frameworks for Visible Light‐Driven Water Decontamination and Disinfection

Advanced Science, EarlyView.
A targeted in situ methylation strategy is developed to engineer cationic centers in a quinoline‐linked COF (NQ‐COFS1‐Me), creating a strong built‐in electric field, which effectively suppresses excitonic effects and promotes charge separation. The optimized material demonstrates powerful photocatalytic ROS generation for rapid bacterial inactivation ...
Xuewen Peng, Huaji Pang, Niu Feng, Dekang Huang, Chunpeng Jiao, Jingbin Zeng, Yonggang Xiang, Yiping Chen   +7 more
wiley   +1 more source

Proline-Free Local Turn via N-Oxidation: Crystallographic and Solution Evidence for a Six-Membered N-O⋯H-N Ring. [PDF]

Molecules
Zheng R, Zhao W, Yuan S, Wang T, Lu W, Meng Q, Yang L, Sun D.   +7 more
europepmc   +1 more source