Results 131 to 140 of about 4,029 (181)

Methodological Frameworks for Computational Electrocatalysis: From Theory to Practice. [PDF]

Small Methods
Re Fiorentin M, Bianchi MG, Christiansen MAH, Ciotti A, Risplendi F, Wang W, Jónsson EÖ, Jónsson H, Cicero G.   +8 more
europepmc   +1 more source

Beyond Electrostatics: Anion‐π+ Orbital Hybridization Underpins High‐Performance Chloride Storage in Poly(arylamine) Organic Cathodes

Advanced Science, EarlyView.
The fundamental nature of anion storage in p‐type organic cathodes is elucidated using rigid poly(arylamine) frameworks. This study reveals a hybrid covalent‐ionic mechanism for anion‐π+ interactions, driven by synergistic orbital hybridization and electrostatic attraction.
Tiantian She, Jiena Weng, Jie Wang, Qiao Xi, Yangyang Zhang, Zijie Zhang, Zongqiong Lin, Wei Huang   +7 more
wiley   +1 more source

Chloride Binding in Trimeric Coiled Coils: Free Energy and Structural Determinants from Molecular Simulations. [PDF]

J Chem Inf Model
Nifosì R, Bellucci L.
europepmc   +1 more source

Construction of Sabatier Volcanoes for CO2 Hydrogenation to C1‐2 Oxygenates Using Data‐Efficient Machine Learning

Advanced Science, EarlyView.
A new data‐efficient framework combining DFT calculations, a neural network model, and automated graph analysis of catalytic reaction networks is proposed and applied to CO2 hydrogenation on transition metal nanoparticles. The analysis shows how efficient C2 oxygenate production requires a balance between CHx formation, C–C coupling, protonation, and ...
Mikhail V. Polynski, Sergey M. Kozlov
wiley   +1 more source

Roles of Hydration in Protein-Ligand Binding: Passive or Active Participant? [PDF]

J Phys Chem A
Evans KA, Sun HM, Powers M, Lantz C, Laganowsky A, Rye H, Russell DH.   +6 more
europepmc   +1 more source

Molecular Engineering Mediated Interfacial Assembly as an Artificial Extracellular Matrix Remolds Bacteria With Enhanced Abiotic Resilience

Advanced Science, EarlyView.
A biomimetic artificial extracellular matrix is assembled directly on Pseudomonas fluorescens by co‐assembling amyloid‐like lysozyme and alginate at the cell surface. This conformal nanocoating acts as both a hydration buffer and a physiological priming layer, markedly enhancing desiccation tolerance, seed adhesion, storage stability, and biocontrol ...
Yuanyuan Wang, Zili Jia, Yang Li, Qitao Wang, Shuai Hou, Lei Liu   +5 more
wiley   +1 more source

First-Principles Thermodynamics of Hydrogen Absorption in Binary C15 Laves Phases. [PDF]

Chem Mater
Paetsch CA, Natarajan AR.
europepmc   +1 more source

Supercritical CO2‐Induced Porous MXene Films for Electromagnetic Interference Shielding and Infrared Stealth

Advanced Science, EarlyView.
The phase transition of supercritical CO2 induces the foaming of dense MXene film without compromise inherent structure of MXene nanosheet. The foamed porous MXene film manifests remarkable EMI shielding and infrared thermal camouflage performances. Moreover, the foaming strategy is broadly adaptable and can be extended to other two‐dimensional films ...
Hui Zhao, Shuai Li, Jiabei He, Tong Gao, Jingfeng Wang, Dongxiao Kan, Wangtu Huo, Lixin Chen   +7 more
wiley   +1 more source

Characterization of binding kinetics and intracellular signaling of new psychoactive substances targeting cannabinoid receptor using transition-based reweighting method. [PDF]

Elife
Dutta S, Shukla D.
europepmc   +1 more source

Closed‐Loop Radiative Cooling Mulch Upcycled From Agricultural Residues for Efficient Soil Heat–Water Stress Mitigation

Advanced Science, EarlyView.
Conventional passive radiative cooling films rely on costly feedstocks and energy‐intensive fabrication, with poor end‐of‐life compatibility in agriculture. To address this challenge, a sustainable radiative cooling mulch (SRCM) is developed from waste maize leaves via spontaneous hydrogen‐bond self‐assembly.
Hao Li, Dong Lv, Yang Fu, Cancheng Jiang, Wenqi Wang, Ze Li, Lin Liang, Jiayu Du, Jie Tan, Yihao Zhu, Wenjie Liu, Lamfeddal Kouisni, Kaixin Lin, Chi Yan Tso   +13 more
wiley   +1 more source