Results 161 to 170 of about 2,318,291 (294)

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

Spectrochemical, medicinal, and toxicological studies of moxifloxacin and its novel analogs: a quantum chemistry and drug discovery approach. [PDF]

RSC Adv
Al-Amin M, Mallik MRH, Rahman MS, Noman AA, Tithy SA, Samia O, Uzzaman M.   +6 more
europepmc   +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

ThermoPred: AI-Enhanced Quantum Chemistry Data Set and ML Toolkit for Thermochemical Properties of API-Like Compounds and Their Degradants. [PDF]

J Chem Inf Model
Santos DP, Dias-Silva JR, Júnior LHKQ, de Oliveira HCB.   +3 more
europepmc   +1 more source

Deep Neural Network Assisted Quantum Chemistry Calculations on Quantum Computers. [PDF]

ACS Omega, 2023
Ghosh K, Kumar S, Rajan NM, Yamijala SSRKC.   +3 more
europepmc   +1 more source

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

Quantum Chemistry Based Simulation of Enantioseparation on Cyclodextrin- and Polysaccharide-Based Chiral Stationary Phases. [PDF]

Chemistry
Nelles-Ziegler L, Plett C, Grimme S.
europepmc   +1 more source

Unprecedented Spin‐Lifetime of Itinerant Electrons in Natural Graphite Crystals

Advanced Functional Materials, EarlyView.
Graphite exhibits extraordinary spintronic potential, with electron spin lifetimes reaching 1,000 ns at room temperature ‐ over 100 times longer than graphene‐based devices. Magnetic resonance spectroscopy reveals strong anisotropy: out‐of‐plane spins live 50 times longer than their in‐plane counterparts.
Bence G. Márkus, Dávid Beke, Lili Vajtai, András Jánossy, László Forró, Ferenc Simon   +5 more
wiley   +1 more source

Advantages of two quantum programming platforms in quantum computing and quantum chemistry. [PDF]

J Cheminform
Wang PH, Wu WY, Lee CY, Hong JC, Tseng YJ.   +4 more
europepmc   +1 more source

Magnetic and Structural Response Tuned by Coexisting Mn Concentration‐Dependent Phases in MnBi2Te4 Thin Film Grown on GaAs(001) by Molecular Beam Epitaxy

Advanced Functional Materials, EarlyView.
The study explores structural and magnetic properties of one of the most recent topological quantum materials (MnBi2Te4). The Mn‐poor structure leads to stacking faults (quintuple layer ‐ QL of Bi2Te3 formation instead of a septuple layer ‐ SL of MnBi2Te4), resulting in a coexistence between weak antiferromagnetism and ferromagnetism.
Wesley F. Inoch, Sergio L. A. Mello, Gilberto Rodrigues‐Junior, Sukarno O. Ferreira, Marcelo M. Sant'Anna, Benjamin R. Salles, Mateus T. Souza, Sérgio L. Morelhão, Maybi F. Sampaio, Bráulio S. Archanjo, Leonarde N. Rodrigues   +10 more
wiley   +1 more source