Results 61 to 70 of about 149,392 (288)

Designing Vanadium‐Based Oxide Electrocatalysts for Water Splitting: Experimental and Mechanistic Insights with Machine Learning

Advanced Functional Materials, EarlyView.
This review establishes structure‐property‐mechanism relationships across six modification strategies for V‐based oxide water‐splitting electrocatalysts: lattice engineering, heteroatom doping, interface engineering, carbon‐based hybridization, morphology engineering, and surface reconstruction and pre‐catalyst design, where dissolution is reframed as ...
Youness El Issmaeli, Amina Lahrichi, Hoje Chun, Rafael Gómez‐Bombarelli, Bruno G. Pollet   +4 more
wiley   +1 more source

Deep Learning-Driven Molecular Generation and Electrochemical Property Prediction for Optimal Electrolyte Additive Design

Applied Sciences
Recently, generative models have rapidly advanced and are being applied to various domains beyond vision and large language models (LLMs). In the field of chemistry and molecular generation, deep learning-based models are increasingly utilized to reduce ...
Dongryun Yoon, Jaekyu Lee, Sangyub Lee
doaj   +1 more source

Oligoethylene Glycol Side‐Chain Engineering of Y6‐Derived Nonfullerene Acceptors for Thermally Induced Spontaneous Pseudo‐Planar Heterojunction Organic Photodetectors

Advanced Functional Materials, EarlyView.
OEG‐functionalized Y6‐derived acceptors induce thermally driven vertical phase separation, enabling pseudo‐planar heterojunction organic photodetectors. The resulting PM6:YTEG‐4F and PM6:YTEG‐4Cl organic photodetectors suppress dark current density by approximately 260‐fold and 210‐fold, respectively, while maintaining efficient photoresponse ...
Se Jeong Park, Sang Young Jeong, Yunji Eom, Yelim Kang, Yeonsu Choi, Seunghyun Rhee, Bo Ram Lee, Bong Joo Kang, Nam Joong Jeon, Jae Won Shim, Han Young Woo, Seo‐Jin Ko   +11 more
wiley   +1 more source

Speculative analysis on the electronic structure, IR assignments and molecular docking of N-{4-[(4-amino-3-phenyl-1H-pyrazolo[3,4-d]pyrimidin-1-yl)sulfonyl]phenyl}acetamide, an anti-amoebic agent

Heliyon, 2020
An exhaustive quantum mechanical calculations on a pharmaceutically critical molecule N-{4-[(4-amino-3-phenyl-1H-pyrazolo[3,4-d]pyrimidin-1-yl)sulfonyl]phenyl}acetamide have been investigated through the B3LYP/6-31G∗∗ Density Functional and HF/6-31G ...
Bindesh Kumar Shukla, Umesh Yadava
doaj   +1 more source

Electron‐Deficient Linkers Enhance H2O2 Electrosynthesis in Covalent Organic Frameworks

Advanced Functional Materials, EarlyView.
Linker π‐conjugation modulates the electronic state of the Ni–N4 centers and their interaction with the key *OOH intermediate while preserving the primary coordination motif. NiPc‐PTDA delivers an H2O2 selectivity of 92% and a production rate of 34.8 mol gcat−1 h−1, highlighting linker electronic properties as a molecular design parameter for NiPc ...
Houting Xie, Rui Guo, Zhen Liu, Yang Hu, Laichun Zhao, Omid Mazaheri, Bufeng Zhang, Shuaijun Pan   +7 more
wiley   +1 more source

Theoretical investigations on the geometric and electronic structures of polyacetylene molecule under the influence of external electric field

eXPRESS Polymer Letters, 2009
The geometric and electronic structures of all-trans polyacetylene (PA) molecule in neutral, cationic, and anionic states have been studied theoretically by density functional theory method at the B3LYP/6-31+G* level.
doaj   +1 more source

Note on a Topological Property of the HOMO-LUMO Separation

Zeitschrift für Naturforschung A, 1980
Abstract The effect of cycles on the HOMO-LUMO separation of alternant conjugated hydrocarbons is examined. A general topological regularity is established, namely that (4m + 2)- membered conjugated circuits increase and (4w)-membered conjugated circuits decrease the HOMO-LUMO separation. Möbius cyclcs exhibit an opposite effect.
openaire   +1 more source

Energy Level Modulation of HOMO, LUMO, and Band‐Gap in Conjugated Polymers for Organic Photovoltaic Applications [PDF]

, 2013
To devise a reliable strategy for achieving specific HOMO and LUMO energy level modulation via alternating donor‐acceptor monomer units, we investigate a series of conjugated polymers (CPs) in which the electron withdrawing power of the acceptor group is
Yutaka Ie, Elizabeth W. Coir, Bong‐Gi Kim, Chen, Chelsea, Hashemi, Hossein, Aso, Yoshio, Kim, Bong‐gi, Kieffer, John, Hossein Hashemi, Xiao Ma, Chelsea Chen, Green, Peter F., Yoshio Aso, Jinsang Kim, Kim, Jinsang, Coir, Elizabeth W., Peter F. Green, John Kieffer, Ie, Yutaka, Ma, Xiao   +19 more
core   +1 more source

Ground‐State Charge‐Transfer Doping in Donor–Acceptor Semiconducting Polymers

Advanced Functional Materials, EarlyView.
This work demonstrates controlled ground‐state charge‐transfer complex formation (GS‐CTC) and doping in a series of diketopyrrolopyrrole‐based donor–acceptor semiconducting polymers paired with a π‐conjugated penta‐t‐butylpentacyanopentabenzo[25]annulene “cyanostar” macrocycle. Complementary experimental techniques show how subtle molecular, electronic,
Tanner L. Smith, Akshay N. Shah, Tanya A. Balandin, Michel De Keersmaecker, Paramasivam Mahalingam, Debapriya Gupta, Siqi Yu, Eui Hyun Suh, Pushkar Dalal, Erin L. Ratcliff, Scott P. O. Danielsen, Tse Nga Ng, Amar H. Flood, Jason D. Azoulay   +13 more
wiley   +1 more source

Construction frontier molecular orbital prediction model with transfer learning for organic materials

npj Computational Materials
The frontier molecular orbitals of organic semiconductor materials play a crucial role in the performance of photoelectric devices, including organic photovoltaics (OPVs), organic light-emitting diodes (OLEDs), and organic photodetectors (OPDs).
Xinyu Peng, Jiaojiao Liang, Kuo Wang, Xiaojie Zhao, Zhiyan Peng, Zhennan Li, Jinhui Zeng, Zheng Lan, Min Lei, Di Huang   +9 more
doaj   +1 more source