Results 201 to 210 of about 4,874,213 (359)

Molecular Orbital Tuning of Pentacene-Based Organic Semiconductors through N-Ethynylation of Dihydrodiazapentacene. [PDF]

J Am Chem Soc
Zhang L, Zhao Y, Li J, Fu Y, Peng B, Yang J, Lu X, Miao Q.   +7 more
europepmc   +1 more source

Temperature dependent surface relaxation for Al(110) and Mg(10-10)\n studied by orbital free ab initio molecular dynamics [PDF]

, 2006
Luis E. Gonzalez, David J. González
openalex   +1 more source

On the σ, π and δ hole interactions: a molecular orbital overview

, 2018
V. Angarov, S. Kozuch
semanticscholar   +1 more source

Harmonizing the Pyrene and Ether Groups in Covalent Triazine Polymers for Highly Effective H2O2 Photosynthesis via One‐Step Two‐Electron Oxygen Reduction

Advanced Functional Materials, EarlyView.
The pyrene and ether groups are incorporated into the covalent triazine polymer (CTP) structure. The synergistic effect of the two functional groups endows CTP with better electron transfer, light absorption, and oxygen activation properties. An impressive apparent quantum yield (13.2% @420 nm) and a remarkable solar‐to‐chemical conversion efficiency ...
Chong Wang, Jinliang Lv, Yichun Lu, Hanfeng Ye, Xuan Zhang, Leonardo Cancellara, Nadezda Tarakina, Jiande Lin, Xin Gao, Oleksandr Savateev, Jiajia Cheng   +10 more
wiley   +1 more source

Investigation of the resonance‐assisted hydrogen bond in model β‐diketones through localized molecular orbital analysis of the spin–spin coupling constants related to the O–H · · · O hydrogen bond [PDF]

, 2014
M. Natalia C. Zarycz, Patricio F. Provasi   +1 more
openalex   +1 more source

Stabilizing Cationic Palladium Single‐Atom Sites on Heteroatom‐Doped Carbon for Selective Hydrogen Peroxide Electrosynthesis

Advanced Functional Materials, EarlyView.
In this research, it is demonstrated that dual nitrogen and sulfur doping in hollow carbon spheres creates a tunable coordination environment that stabilizes cationic Pd single atoms as robust organometallic complexes, enabling high selectivity and stability for electrochemical hydrogen peroxide production under harsh acidic and peroxide‐rich ...
Guilherme V. Fortunato, Alexander Gunnarson, Hannaneh Hosseini, Xiangyu You, Pallabi Bhuyan, Ji Sik Choi, Hyo Sang Jeon, Xingshen Zhao, Julio C. Lourenço, Sumin Lim, Huize Wang, Ana Guilherme Buzanich, Martin Radtke, Paul Paciok, Marcos R.V. Lanza, Ferdi Schüth, Marc Ledendecker   +16 more
wiley   +1 more source

Frontier molecular orbital weighted model based networks for revealing organic delayed fluorescence efficiency. [PDF]

Light Sci Appl
He Z, Bi H, Liang B, Li Z, Zhang H, Wang Y.   +5 more
europepmc   +1 more source

Insights into the Chemical Bonding in Microhydrated Protons from Molecular Orbital and Population Analysis Methods

, 2020
Anant Babu Marahatta
openalex   +2 more sources

Ultrahigh‐Yield, Multifunctional, and High‐Performance Organic Memory for Seamless In‐Sensor Computing Operation

Advanced Functional Materials, EarlyView.
Molecular engineering of a nonconjugated radical polymer enables a significant enhancement of the glass transition temperature. The amorphous nature and tunability of the polymer, arising from its nonconjugated backbone, facilitates the fabrication of organic memristive devices with an exceptionally high yield (>95%), as well as substantial ...
Daeun Kim, Jaehyoung Ko, Namju Kim, Quynh H. Nguyen, Hoyeon Lee, Joohwan Eo, Seongeon Jin, Ji Eon Kwon, Seung‐Yeol Jeon, Youngdo Jeong, Dongseok Kwon, Sung Gap Im, Sanghan Lee, Byung Chul Jang, Yongho Joo   +14 more
wiley   +1 more source

Author Correction: Accurate molecular recognition from the lowest unoccupied molecular orbital. [PDF]

Sci Rep
Zhou X, Yang S, Han C.
europepmc   +1 more source