Results 241 to 250 of about 422,052 (292)

The Fragmentation Mechanisms in CH3X Interpreted by Using the Molecular Orbital Method

, 1974
Shigeru Ikuta, Kenji Yoshihara, Takanobu Shiokawa   +2 more
openalex   +2 more sources

Single‐ and Dual‐Atom Configurations in Atomically Dispersed Catalysts for Lithium–Sulfur Batteries

Advanced Functional Materials, EarlyView.
Single‐atom and dual‐atom‐based atomically dispersed catalysts (ADCs) effectively address the shuttle effect and sluggish redox kinetics in Li–S batteries. With nearly 100% atomic utilization and tunable coordination environments, ADCs enhance LiPSs adsorption, lower conversion barriers, and accelerate sulfur redox reactions.
Haoyang Xu, Zhenfeng Li, Yue Fei, Ali Mohammadi, Ge Li   +4 more
wiley   +1 more source

Monofluorinated Analogues of Polybrominated Diphenyl Ethers as Analytical Standards:  Synthesis, NMR, and GC-MS Characterization and Molecular Orbital Studies

, 2006
G. Luthe, P.E.G. Leonards, Gaby S. Reijerink, Huling Liu, Jon Eigill Johansen, Larry W. Robertson   +5 more
openalex   +2 more sources

Interfacial Modulation for High‐Efficiency Large‐Area Organic Photovoltaics and Perovskite‐Organic Tandem Solar Modules

Advanced Functional Materials, EarlyView.
Self‐assembled monolayers (SAMs) are promising hole‐transporting materials for organic photovoltaics (OPVs), but suffer from self‐aggregation and poor large‐area uniformity. We find that interfacial modification using nicotinic hydrazide can eliminate the residual SAM aggregates by forming energetically favorable complexes, yielding uniform SAM.
Seongwon Yoon, Kangsik Cho, Sungmin Park, Kyeongmin Kim, Hyungju Ahn, Junhyeong Kim, Ahyeon Jin, Uijoon Lee, Yoon Hee Jang, Yongseok Jun, Hae Jung Son   +10 more
wiley   +1 more source

pπ-Molecular Orbitals of Conjugated Linear Polyene Molecules as Molecular Orbital Functional Groups in the Design of Near-infrared Dyes

, 2002
Jerry Ray Dias, Gamil A. Guirgis
openalex   +1 more source

THE INFLUENCE OF STERIC AND ORBITAL INTEREACTIONS ON MOLECULAR STRUCTURE IN N-SUBSTITUTED PIPERIDINES

, 2016

openalex   +1 more source

Temperature‐Robust Interphase Enables Carboxylate‐Ester Electrolyte for Stabilizing High‐Voltage Sodium Batteries

Advanced Functional Materials, EarlyView.
A synergistic electrolyte engineering strategy of employing ethyl acetate (EA) with vinylene carbonate (VC) as multifunctional additives is initially pioneered, making various as‐prepared high‐voltage wide‐temperature sodium batteries work well via the formation of a gradient and temperature‐robust interphase.
Huihua Li, Shuaijie Chang, Hongxu Qu, Jian Wang, Fanglin Wu, Minghua Chen, Huang Zhang   +6 more
wiley   +1 more source

Investigation of Halogen Substitution Effects in π‐Conjugated Organic Ligands of Chiral Hybrid Perovskites on Their Chiroptical Activity

Advanced Functional Materials, EarlyView.
The role of novel thiophene‐based ligands with halogen substitutions in enhancing the chiroptical and optoelectronic properties of 2D chiral HOIPs has been investigated. By tailoring ligand design, enhanced CD and CPL properties are achieved, with improved CPL discrimination in photodetectors.
Boesung Kwon, Doyeong Yeo, In‐Chul Hwang, In Hwan Jung, Joon Hak Oh   +4 more
wiley   +1 more source

Binding Free Energy Calculation Based on the Fragment Molecular Orbital Method and Its Application in Designing Novel SHP-2 Allosteric Inhibitors. [PDF]

Int J Mol Sci
Yuan Z, Chen X, Fan S, Chang L, Chu L, Zhang Y, Wang J, Li S, Xie J, Hu J, Miao R, Zhu L, Zhao Z, Li H, Li S.   +14 more
europepmc   +1 more source

Libraries of Extremely Localized Molecular Orbitals. 2. Comparison with the Pseudoatoms Transferability

, 2016
Benjamin Meyer, Benoît Guillot, Manuel F. Ruiz‐López, Christian Jelsch, Alessandro Genoni   +4 more
openalex   +2 more sources