Results 251 to 260 of about 422,052 (292)

Furan‐Substituted Phosphine‐Oxide as an Efficient Interfacial Modifier for Wide‐Bandgap Perovskite Solar Cells

Advanced Functional Materials, EarlyView.
We report phosphine‐oxide interlayers for wide‐bandgap perovskite solar cells, in which tuned P = O Lewis basicity enables selective passivation of buried NiOx/perovskite interfaces and introduces interfacial dipoles that strengthen the built‐in field.
JeeHee Hong, Juan Anthony Prayogo, Soobin Heo, Jae Sung Yun, Dong Ryeol Whang, Dong Wook Chang, Hui Joon Park   +6 more
wiley   +1 more source

Erratum: Polarized Molecular Orbital Chemistry. 2. The PMO Method

, 2012
Peng Zhang, Luke Fiedler, Hannah R. Leverentz, Donald G. Truhlar, Jiali Gao   +4 more
openalex   +2 more sources

Rate‐Adaptive Site Transformation Catalyst for Parallel Water Dissociation and Hydrogen Adsorption in Alkaline Hydrogen Evolution

Advanced Functional Materials, EarlyView.
This work presents a rate‐adaptive site transformation strategy in Ag‑ethylenediamine intercalated Co9S8, which not only enables parallel water dissociation and H* adsorption, but also allows the catalyst to provide more active sites under high demand, removing a major bottleneck. The catalyst achieves a record current density of 4.2 A cm−2@2.0 V, with
Yongqi Ye, Yuzhuo Jiang, Bin Tian, Derek Ho   +3 more
wiley   +1 more source

Prediction of Binding Pose and Affinity of Nelfinavir, a SARS-CoV-2 Main Protease Repositioned Drug, by Combining Docking, Molecular Dynamics, and Fragment Molecular Orbital Calculations. [PDF]

J Phys Chem B
Handa Y, Okuwaki K, Kawashima Y, Hatada R, Mochizuki Y, Komeiji Y, Tanaka S, Furuishi T, Yonemochi E, Honma T, Fukuzawa K.   +10 more
europepmc   +1 more source

Quantum-Chemical Design of Molecular Quantum-Dot Cellular Automata (QCA): A New Approach from Frontier Molecular Orbitals

, 2011
Ken Tokunaga
openalex   +2 more sources

Balancing Electrons to Break the Activity‐Selectivity Trade‐Off in H2O2 Electrosynthesis

Advanced Functional Materials, EarlyView.
Carrier‐concentration balancing in CuS is achieved by coupling cobalt dopants with cobalt vacancies, converting CuS from p‐ to n‐type to accelerate 2e− ORR while withdrawing excess carriers to optimize *OOH binding for H2O2 desorption. The catalyst reaches 8.14 mol g−1 h−1 with >84% selectivity in 1.0 M KOH and drives robust electro‐Fenton dye ...
Hangning Liu, Changhui Sun, Luyao Wang, Yuhang Cheng, Yi Xin, Xuyun Guo, Hui Li, Valeria Nicolosi, Yuhai Dou, Peng Li, Tianyi Ma, Jie Wang   +11 more
wiley   +1 more source

Regionally Localized Electrolyte Engineering via UV Crosslinking for Stable Ether–Carbonate Lithium Metal Batteries

Advanced Functional Materials, EarlyView.
This work introduces a regionally localized electrolyte (RLE) that spatially separates ether‐ and carbonate‐based functions to stabilize both Li metal and high‐voltage cathodes. An immobilized ether‐rich layer directs Li+ transport, activates LiNO3 locally, and forms a uniform LiF‐rich SEI, enabling lower overpotential, uniform deposition, and long ...
Eunbin Lim, Jeanie Pearl Dizon Suba, Jaegu Cho, Sukeun Yoon, Kuk Young Cho   +4 more
wiley   +1 more source

Critical Role of Polymer Gate Dielectrics on the Charge Carrier Transport in Perovskite Field‐Effect Transistors

Advanced Functional Materials, EarlyView.
Charge transport in 2D tin perovskite FETs is shown to be governed by dielectric interface behavior. Polar polymer dielectrics induce dipolar disorder that localizes carriers, whereas nonpolar polymers suppress trapping and enable superior charge transport, ensuring stable and reliable transistor operation. ABSTRACT Understanding the role of interfaces
Chongyao Li, Zhitian Ling, Pawel Czulkin, Paul W. M. Blom, Wojciech Pisula, Tomasz Marszalek   +5 more
wiley   +1 more source

Origin of ¹³C NMR chemical shifts elucidated based on molecular orbital theory: paramagnetic contributions from orbital-to-orbital transitions for the pre-α, α, β, α-X, β-X and ipso-X effects, along with effects from characteristic bonds and groups. [PDF]

RSC Adv
Nakanishi W, Hayashi S, Matsuzaki K.
europepmc   +1 more source