Results 181 to 190 of about 422,052 (292)

Harnessing the Orientation of Columnar Discotic Liquid Crystals for Narrowband Blue Emission with Enhanced Out‐Coupling Efficiency Toward Improvement of SP‐OLEDs Performance

Advanced Functional Materials, EarlyView.
Solution‐processed OLEDs containing discotic liquid‐crystalline MR‐TADF emitters are reported. Supramolecular self‐assembly induces homeotropic columnar alignment, enforcing preferential horizontal orientation of the emitter transition dipole moment in spin‐coated films, which leads to an enhancement in the device light outcoupling efficiency while ...
Joydip De, Abhishek Kumar Gupta, Džiugas Litvinas, Francisco Tenopala‐Carmona, Matthias Lehmann, Malte C. Gather, Eli Zysman‐Colman   +6 more
wiley   +1 more source

Specific interactions between fluorinated vitamin-D₃ derivatives and vitamin-D receptor: molecular mechanics and ab initio fragment molecular orbital calculations. [PDF]

J Mol Model
Yuguchi M, Takenaka S, Nakatani C, Nagura Y, Sabishiro H, Chimura N, Kittaka A, Takimoto-Kamimura M, Kurita N.   +8 more
europepmc   +1 more source

Extension of the PDDG/PM3 Semiempirical Molecular Orbital Method to Sulfur, Silicon, and Phosphorus

, 2005
Ivan Tubert‐Brohman, Cristiano R. W. Guimarães, William L. Jorgensen   +2 more
openalex   +2 more sources

Frontier Advances of Emerging High‐Entropy Anodes in Alkali Metal‐Ion Batteries

Advanced Functional Materials, EarlyView.
Recent advances in microscopic morphology control of high‐entropy anode materials for alkali metal‐ion batteries. Abstract With the growing demand for sustainable energy, portable energy storage systems have become increasingly critical. Among them, the development of rechargeable batteries is primarily driven by breakthroughs in electrode materials ...
Liang Du, Kaidi Zhang, Liang Wang, Di Zhao, Mengqing Hu, Mingli Li, Ming Zhou, Zhenzhen Wu, Mengyang Dong, Bo Fu, Porun Liu, Yun Wang, Hongxia Wang, Yuantong Gu, Lei Zhang   +14 more
wiley   +1 more source

Graph Convolutional Neural Network-Enabled Frontier Molecular Orbital Prediction: A Case Study with Neurotransmitters and Antidepressants. [PDF]

J Chem Inf Model
Monsia R, Gundry SC, Mohr ML, Smith MA, Bhattacharyya S, Hati S.   +5 more
europepmc   +1 more source

The observation of a Pb–Li bond; synthesis, structure and model molecular orbital (MO) calculations on the monomeric Ph₃Pb–Li·(pmdeta) complex [pmdeta =(Me₂NCH₂CH₂)₂NMe]

, 1992
David R. Armstrong, Matthew G. Davidson, David Moncrieff, Dietmar Stalke, Dominic S. Wright   +4 more
openalex   +2 more sources

Comment on Unified treatment for two-center one-electron molecular integrals over Slater-type orbitals with integer and noninteger principal quantum numbers [PDF]

, 2005
I. I. Guseinov
openalex   +1 more source

Nanothermometry in Living Cells: Physical Limits, Conceptual and Material Challenges

Advanced Functional Materials, EarlyView.
Heat and temperature are fundamental to life. When nanothermometers began probing regions as small as a living cell, they triggered controversial claims of large intracellular temperature gradients. We review physical constraints energy‐conservation, entropy production, thermodynamic fluctuations, and molecular dynamics.
Taras Plakhotnik
wiley   +1 more source

Parity-forbidden superatomic molecular orbital interaction and aurophilicity induced H─Au bonding in H@Au₂₀. [PDF]

Sci Adv
Wan C, Yang X, Gong Z, Li R, Shi Y, Teo BK, Wang Z.   +6 more
europepmc   +1 more source

Revolutions in Chemistry: Assessment of Six 20th Century Candidates (The Instrumental Revolution; Hückel Molecular Orbital Theory; Hückel's 4<i>n</i> + 2 Rule; the Woodward-Hoffmann Rules; Quantum Chemistry; and Retrosynthetic Analysis). [PDF]

JACS Au, 2023
Seeman JI.
europepmc   +1 more source