Results 171 to 180 of about 93,451 (264)

Photophysical behaviour, solvatochromism, and silver nanoparticle-induced superquenching of (E, E)-2,5-Bis(3,4,5-trimethoxystyryl) pyrazine with DFT calculations. [PDF]

Sci Rep
Okba EA, Hanafi YM, Fayed TA, Sakr MAS, El-Daly SA.   +4 more
europepmc   +1 more source

Two‐Dimensional Materials as a Multiproperty Sensing Platform

Advanced Functional Materials, EarlyView.
Various sensing modalities enabled and/or enhanced by two‐dimensional (2D) materials are reviewed. The domains considered for sensing include: 1) optoelectronics, 2) quantum defects, 3) scanning probe microscopy, 4) nanomechanics, and 5) bio‐ and chemosensing.
Dipankar Jana, Shubhrasish Mukherjee, Dmitrii Litvinov, Magdalena Grzeszczyk, Sergey Grebenchuk, Makars Šiškins, Virgil Gavriliuc, Yihang Ouyang, Changyi Chen, Yuxuan Ye, Meng Yiming, Maciej Koperski   +11 more
wiley   +1 more source

The Air Stability of Sodium Layered Oxide NaTMO₂ (100) Surface Investigated via DFT Calculations. [PDF]

Nanomaterials (Basel)
Li H, Xue Q, Li S, Wang X, Hou Y, Sun C, Wang C, Sheng G, Sheng P, Bai H, Xu L, Qian Y.   +11 more
europepmc   +1 more source

Emergent Magnetic Structures at the 2D Limit of the Altermagnet MnTe

Advanced Functional Materials, EarlyView.
Renewed interest in MnTe has emerged due to its intriguing altermagnetism, a newly identified form of magnetism distinct from conventional ferro‐, antiferro‐, or paramagnetism. By combining magnetic X‐ray absorption spectroscopy, scanning tunnelling microscopy, and first‐principles theory, this study reveals that thinning MnTe to the 2D limit ...
Marc G. Cuxart, Roberto Robles, Beatriz Muñiz Cano, Pierluigi Gargiani, Clara Rebanal, Iolanda Di Bernardo, Alireza Amiri, Fabián Calleja, Manuela Garnica, Miguel A. Valbuena, Amadeo L. Vázquez de Parga   +10 more
wiley   +1 more source

Visualization of the local dipole moment at the Si(111) surface using DFT calculations. [PDF]

Sci Rep
Sumiyoshi A, Yamasue K, Cho Y, Nakamura J.   +3 more
europepmc   +1 more source

Dft and Dft-D3 Calculations of Hcooh Adsorption and Decomposition on Perfect and Defective Au(110) Surfaces

Cedric Clarfeler BOUNGOU, G. B. Bouka-Pivoteau, Christian Achille Mbakou-Mbodo, B.R. Malonda-Boungou   +3 more
openalex   +1 more source

Dual‐Phased Molybdenum Carbides Confined in MOF‐Derived Carbon Nanoframes Enhance Capacitive Desalination

Advanced Functional Materials, EarlyView.
Dual‐phase MoC/Mo2C/CoNC nanoframes are synthesized via a MOF‐on‐MOF strategy, demonstrating a large salt adsorption capacity, a low energy consumption, and an excellent cycling stability. In situ/ex situ characterizations and DFT calculations reveal that the MoC/Mo2C dual phase transition facilitates Na+ adsorption/desorption, while interface‐induced ...
Feifei Pang, Bohan Liu, Jingyu Wu, Qian Yang, Zhichang Xiao, Ningzhao Shang, Xiaoxian Zhao, Yusuke Yamauchi, Shuaihua Zhang   +8 more
wiley   +1 more source

Microwaved schiff base dialdehyde cellulose-chitosan hydrogels for sustained drug release with DFT calculations. [PDF]

BMC Chem
Tohamy HS.
europepmc   +1 more source

Hydrogen‐Bond‐Rich Supramolecular Multiblock Copolymers Facilitate Rapid Zn2+ Migration in Quasi‐Solid‐State Zinc‐Ion Batteries

Advanced Functional Materials, EarlyView.
The disordered growth of dendrites, corrosion, parasitic side reactions, slow de‐solvation kinetics, and inherent safety risks significantly hinder the practical deployment of conventional liquid electrolyte zinc‐ion batteries. In contrast, the novel PU‐EG+DMPA‐Zn polyurethane quasi‐solid‐state electrolyte, enriched with abundant polar functional ...
Ruiqi Liu, Changding Wang, Fu Wan, Kaida Hu, Da Yang, Yaoyang Xia, Wenwei Yin, Yupeng Lin, Yuejiao Chen, Shuhui Sun, Weigen Chen   +10 more
wiley   +1 more source

Anharmonic Vibrational States of Double-Well Potentials in the Solid State from DFT Calculations. [PDF]

J Chem Theory Comput
Mitoli D, Petrov M, Maul J, Stoll WB, Ruggiero MT, Erba A.   +5 more
europepmc   +1 more source