Results 251 to 260 of about 527,698 (329)

Spin-scaled double hybrids with long-range correction solve the TD-DFT overestimation problem in BODIPY dyes: benchmarking and experimental validation. [PDF]

RSC Adv
Sebastian S, Riley V, Wanniarachchi B, Ritchie C, Goerigk L.   +4 more
europepmc   +1 more source

Emergence of Local Magnetic Moment in Ternary TaWSe2 Single Crystal via Atomic Clustering

Advanced Functional Materials, EarlyView.
This study investigates local magnetic moments in ternary TaWSe2. Triangular Ta clusters with consistent shapes are identified through STM/S, and DFT calculations. These clusters induce localized strain, generating magnetic moments at the cluster corners. Magnetic measurements confirm a magnetic anomaly at ∼50 K.
Nguyen Huu Lam, Md Nurul Huda, Kisung Kang, Jae‐Hyeok Ko, Zheng Gai, Yeong Gwang Khim, Young Jun Chang, Youngsu Choi, Kwang‐Yong Choi, Ganbat Duvjir, Nguyen‐Hoang Dang, Aloysius Soon, Jewook Park, Jungdae Kim   +13 more
wiley   +1 more source

Quantitative Description of Strongly Correlated Materials by Combining Downfolding Techniques and Tensor Networks. [PDF]

J Chem Theory Comput
Vrancken D, Ganne S, Verraes D, Braeckevelt T, Devos L, Vanderstraeten L, Haegeman J, Van Speybroeck V.   +7 more
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

A grand canonical study of the potential dependence of nitrate adsorption and dissociation across metals and dilute alloys. [PDF]

Commun Chem
Sweeney DM, Tran B, Goldsmith BR.
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