Results 281 to 290 of about 518,651 (330)

Benchmark CCSD(T) and Density Functional Theory Calculations of Biologically Relevant Catecholic Systems. [PDF]

J Phys Chem B
Harle J, Cafiero M.
europepmc   +1 more source

Multifunctional Polyfluoride Ionogel‐Encapsulated Lithium Anodes for Durable and Safe Pouch Cells under Harsh Conditions

Advanced Functional Materials, EarlyView.
In this work, it is developed a multifunctional polyfluoride ionogel via in situ thermal polymerization to encapsulate lithium metal anodes, integrating flame‐retardant capability, hydrophobicity, dynamic self‐healing behavior, and high ionic conductivity.
Ting Li, Anjun Hu, Yuanjian Li, Borui Yang, Kun Li, Kai Chen, Jingyun Jiang, Fei Li, Zhi Wei Seh, Jian Wang, Jianping Long   +10 more
wiley   +1 more source

DFT-CES2: Quantum Mechanics Based Embedding for Mean-Field QM/MM of Solid-Liquid Interfaces. [PDF]

JACS Au
Jang T, Shin SJ, Lim HK, Goddard WA, Kim H.   +4 more
europepmc   +1 more source

Self‐Assembled Gallium Sulfide (GaS) Heterostructures Enabling Efficient Water Splitting and Selective Ammonia Sensing

Advanced Functional Materials, EarlyView.
Gallium sulfide (GaS) forms self‐assembled heterostructures with its native oxide, exhibiting high performance in water splitting and ultrasensitive and selective ammonia detection. Surface defects and controlled oxidation enhance catalytic activity and sensing response.
Danil W. Boukhvalov, Gianluca D'Olimpio, Tsotne Dadiani, Jyayasi Sharma, Ashraf Abdelrahman Assadig Elameen, Stefano Zenone, Marcin Rosmus, Bekir Gürbulak, Emir Çepni, Eduard Llobet, Elena Magnano, Federica Bondino, Songül Duman, Antonio Politano   +13 more
wiley   +1 more source

Performance of Density Functional Approximations in Calculations of Electronic Two-Photon Transition Strengths of Fluorescent Dyes. [PDF]

J Phys Chem A
Chołuj M.
europepmc   +1 more source

Flexibility and Dynamicity Enhances and Controls Supramolecular Self‐Assembly of Zinc(II) Metallogels

Advanced Functional Materials, EarlyView.
Zinc(II) coordination complexes with tunable aryloxy‐imine ligands exhibit controllable supramolecular self‐assembly into hierarchical fibrous structures. Coordination‐driven stacking, not π–π interactions, enables gelation, dynamic assembly/disassembly, and enhanced nanomechanical properties.
Merlin R. Stühler, Hesam Makki, Dorothee Silbernagl, Mathias Dimde, Kai Ludwig, Bengt E. Tegner, Christopher Greve, Konstantin Rausch, Eva M. Herzig, Anna Köhler, Alex J. Plajer   +10 more
wiley   +1 more source

Heterostructured Sn:SnO2 Nanodots for High‐Performance Li–S Batteries with Kinetics‐Enhanced Cathode and Dendrite‐Free Anode

Advanced Functional Materials, EarlyView.
Heterostructured Sn:SnO2 nanodots decorated on reduced graphene oxide can simultaneously enhance conversion kinetics and inhibit dendrite growth, enabling stable lithium–sulfur batteries. Abstract The practical application of lithium–sulfur batteries is limited by polysulfide shuttling and sluggish reaction kinetics at the cathode, as well as ...
Viet Phuong Nguyen, Duckjong Kim, Jiho Kang, Wonzee Jung, Suim Lim, Kanghoon Yim, Seung‐Mo Lee   +6 more
wiley   +1 more source

Automated Pynta-Based Curriculum for ML-Accelerated Calculation of Transition States. [PDF]

J Phys Chem C Nanomater Interfaces
Price T, Sivakumar S, Johnson MS, Zádor J, Kulkarni A.   +4 more
europepmc   +1 more source

Self‐Reinforcing Degradation of Solution‐Processed Small‐Molecule OLEDs: Excited‐States and Molecular Interactions as Key Triggers

Advanced Functional Materials, EarlyView.
Self‐reinforcing degradation in solution‐processed small‐molecule organic light‐emitting diodes (OLEDs) arises from charge accumulation and exciton‐polaron interactions, leading to molecular aggregation and efficiency loss. This study uncovers the fundamental mechanisms behind this degradation and introduces strategic material engineering approaches ...
Eonji Cha, Junwon Jeon, Hyeon Woo Kim, Han Uk Lee, Joo Yoon Woo, Jun‐Su Yeo, Hyuk Bin Kwon, Sung Beom Cho, Tae‐Hee Han   +8 more
wiley   +1 more source

Valence Bond Insights into the H-Abstraction Barrier in Cytochrome P450. [PDF]

Molecules
Zhang E, Hirao H.
europepmc   +1 more source