Results 181 to 190 of about 10,552,896 (248)

Comparative quantum-chemical investigation of 2-chloro-N-(4-methoxyphenyl)acetamide and 2-(4-methoxyphenylamino)-2-oxoethyl meth/acrylate: DFT, TD-DFT, and non-covalent interaction analyses. [PDF]

J Comput Aided Mol Des
Çankaya N, Kebiroğlu MH.
europepmc   +1 more source

Electrochemical Pathways for Nitrate Conversion to Ammonia: From Environmental Challenges to Ammonia Economy

Advanced Functional Materials, EarlyView.
This perspective presents recent advances in electrocatalytic nitrate reduction, focusing on reaction mechanisms, catalyst design, and electrolyzer configurations. Key challenges in selectivity, stability, and practical wastewater treatment are highlighted, while future directions for advancing sustainable ammonia synthesis and nitrate remediation are ...
Xintong Li, Yunpeng Zuo, Xiaoran Zhang, Jieqiong Shan, Kenneth Mei Yee Leung, Bin Liu, Peter Strasser, Adrian Fisher, Zonglong Zhu, Xin Wang   +9 more
wiley   +1 more source

Pressure‐Assisted Dimensional Transformation of 2D Hydrogenated Borophene into 0D Boron Quantum Dots

Advanced Functional Materials, EarlyView.
Hydrogenated borophene (HB) is transformed into distinct boron nanostructures through a solvent‐free thermal process. Under flowing nitrogen, hydrogen escape promotes reconstruction into B2O3 nanoplatelets, whereas hydrogen‐induced pressure under sealed conditions facilitates fragmentation into boron quantum dots.
Ozden Gunes Yildiz, Ramin Yazdaanpanah, Yongfeng Guo, Pouriya Naziri, Sachin Kulkarni, Martina Mercurio, Maria Cristina Larciprete, Ilaria Fratoddi, Paul Simon, Wan‐Lu Li, Koray Aydin, Umut Aydemir   +11 more
wiley   +1 more source

Controllable and Exceptionally Efficient Spin-Orbit Charge-Transfer Intersystem Crossing in Twisted π-Conjugated Perylene Bisimides for High-Performance Photochemical Applications. [PDF]

Angew Chem Int Ed Engl
Liang H, Li S, Zhou Z, Zhang R, Chen G, Mahmood Z, Zhang X, Yin Z, Ma DD, Chen WC, Huo Y, Liang G, Ji S.   +12 more
europepmc   +1 more source

Multistage, Self‐Sensing Artificial Muscles With Coordination From Liquid Crystal Elastomer‐Graphene Composite Fibers

Advanced Functional Materials, EarlyView.
Inspired by skeletal muscles’ precision and endurance, CoilLCE integrates a self‐sensing liquid crystal elastomer/graphene artificial muscle with an embedded Joule‐heating copper coil, enabling closed‐loop multistage actuation with programmable intermediate states (strain accuracy of 2%), and antagonistic coordination (32% total strain). These features
Ziyun Zhang, Xuelin Wu, Yinding Chi, Qingya Huang, Yaoye Hong, Antonio Proctor Martinez, Jingxian Wu, Bingzhi He, Cynthia Sung, Shu Yang   +9 more
wiley   +1 more source

The electron density topology and the characterization of atomic interactions in molecules and crystals

, 1996
Carlo Gatti
core  

A detailed DFT inspection on the trapping of aspirin from drinking water using B₁₂N₁₂ nanocage. [PDF]

Sci Rep
Khan H, Ali Q, Shah MH, Muhammad K, Shah A, AlAsmari AF, Alasmari F, Khan M.   +7 more
europepmc   +1 more source

Anisotropic Phonon Dynamics and Directional Transport in Actinide Van der Waals Semiconductor Uranium Triselenide

Advanced Functional Materials, EarlyView.
USe3 is introduced as an actinide van der Waals semiconductor that mirrors the quasi‐one‐dimensional physics of transition‐metal trichalcogenides. Polarization‐resolved Raman spectroscopy on exfoliated flakes maps strong in‐plane phonon anisotropy and strain‐tunable mode shifts.
Aljoscha Söll, Valentino Jadriško, Sourav Dey, Nassima Benchtaber, Kalyan Sarkar, Borna Radatović, Jan Luxa, Fedor Lipilin, Kseniia Mosina, Vojtěch Kundrát, Jakub Zalesak, Jana Vejpravová, Martin Žáček, Szymon J. Zelewski, Nikolas Antonatos, Christoph Gadermaier, José J. Baldoví, Zdeněk Sofer   +17 more
wiley   +1 more source

Modulating the Electronic Structure and Global Reactivity of Nitrogen/Boron Co-Doped Graphene Oxide: A Density Functional Theory Study for Enhanced Gas Sensing Applications. [PDF]

Molecules
Bakry AM, El-Sherif LS, Rezk H, Hassaballa S, Elhaes H, Ibrahim MA.   +5 more
europepmc   +1 more source

Melanin's Role in Balancing Mechanical Strength and Reproductive Output in Environmentally Stressed Fungal Spores

Advanced Functional Materials, EarlyView.
Melanin content directly controls fungal spore mechanical properties, with pigmented spores achieving rupture forces two orders of magnitude higher than hyaline spores. Environmental stress drives this quantity‐quality tradeoff; stressed species invest energy in melanin‐reinforced, mechanically superior thick‐walled, super‐hydrophobic spores, while ...
Atul Agrawal, Steven E. Naleway
wiley   +1 more source