Results 231 to 240 of about 305,413 (295)

High Charge Carrier Mobility in Non‐Conjugated 3D Covalent Organic Frameworks

Advanced Materials, EarlyView.
A non‐conjugated 3D COF constructed via boronate ester linkages from tetraphenylene and pyrene‐based monomers is reported, which exhibits a high charge carrier mobility of 14 ± 1 cm2 V−1 s−1. ABSTRACT π‐Conjugation, π–π stacking, and long‐range order play a central role in determining charge transport efficiency in organic materials.
Joaquín Almarza, Karol Strutyński, Shuai Fu, Yifan Chen, Natalia M. Padial, Isabel del Barrio Gómez, Carlos Martí‐Gastaldo, Andrei N. Khlobystov, Mischa Bonn, Hai I. Wang, Manuel Melle‐Franco, Aurelio Mateo‐Alonso   +11 more
wiley   +1 more source

Revisiting the Mechanistic Pathway of Gas-Phase Reactions in InN MOVPE Through DFT Calculations. [PDF]

Molecules
He X, Xu N, Xue Y, Zhang H, Zuo R, Xu Q.
europepmc   +1 more source

One‐Dimensional Materials Supported in Two‐Dimensional Van der Waals Metal–Organic Frameworks with Optical Anisotropy Switching via Twist‐Engineering

Advanced Materials, EarlyView.
We introduce a molecular strategy to assemble one‐dimensional (1D) materials into two‐dimensional (2D) van der Waals metal–organic frameworks (MOFs). Crystals of [FeX(pzX)(bpy)] (X = Cl, F) form anisotropic 2D layers that can be mechanically exfoliated into thin sheets.
Eleni C. Mazarakioti, Carla Boix‐Constant, Iván Gómez‐Muñoz, Diego López‐Alcalá, Sergio Revuelta, Marco Ballabio, Vasileios Balos, José J. Baldoví, Enrique Cánovas, Josep Canet‐Ferrer, Guillermo Mínguez Espallargas, Samuel Mañas‐Valero, Eugenio Coronado   +12 more
wiley   +1 more source

Mechanisms of CO₂ Absorption in Amino Acid-Based Deep Eutectic Solvents: Insights from Molecular Dynamics and DFT Calculations. [PDF]

J Phys Chem B
Chi HY, Tsao HK, Sheng YJ.
europepmc   +1 more source

Evidence for Itinerant Ferromagnetic Flat Bands Producing Large Transverse Responses

Advanced Materials, EarlyView.
Itinerant ferromagnetic flat bands are demonstrated in GdCo5 with a high Curie temperature of 940K, a stacked honeycomb–kagome lattice, through angle‐resolved photoemission spectroscopy and magneto‐thermoelectric measurements. These topological flat bands generate large Berry curvaturte, producing gigantic anomalous Nernst effect with record‐high ...
Susumu Minami, Yangming Wang, Seigo Souma, Hiroto Nakamura, Akito Sakai, Takumi Osumi, Hang Su, Hikaru Watanabe, Shun'ichiro Kurosawa, Rikuto Oiwa, Daisuke Nishio‐Hamane, Kosuke Nakayama, Takuya Nomoto, Ryotaro Arita, Takafumi Sato, Satoru Nakatsuji   +15 more
wiley   +1 more source

Evidence for Methylaluminoxane (MAO) Molecular Structure and Reactivity from Ultrahigh Magnetic Field ²⁷Al MAS NMR Spectroscopy Combined with DFT Calculations. [PDF]

Angew Chem Int Ed Engl
Szeto K, Taoufik M, Fayon F, Gajan D, Zurek E, Autschbach J, Trébosc J, Delevoye L, Gauvin RM.   +8 more
europepmc   +1 more source

LEAD: Literature Enhanced Ab Initio Discovery of Nitride Dusting Layers for Enhanced Tunnel Magnetoresistance and Lower Resistance Magnetic Tunnel Junctions

Advanced Materials, EarlyView.
Magnetic tunnel junctions (MTJs) using MgO tunnel barriers face challenges of high resistance‐area product and low tunnel magnetoresistance (TMR). To discover alternative materials, Literature Enhanced Ab initio Discovery (LEAD) is developed. The LEAD‐predicted materials are theoretically evaluated, showing that MTJs with dusting of ScN or TiN on ...
Sabiq Islam, William S. Rogers, Chen‐Yu Hu, Ming‐Yuan Song, Xinyu Bao, Shehrin Sayed, Jean Anne C. Incorvia   +6 more
wiley   +1 more source

Synthesis, molecular docking, pharmacological evaluation, MD simulation, and DFT calculations of quinazolin-12-one derivatives as PDK1 inhibitors. [PDF]

Nanoscale Adv
Sadeghian Z, Bayat M, Gheidari D.
europepmc   +1 more source

Gapless Superconductivity From Extremely Dilute Magnetic Disorder in 2H‐NbSe2‐xSx

Advanced Materials, EarlyView.
We demonstrate that 2H‐NbSe2‐xSx hosts gapless superconductivity at unexpectedly low magnetic impurity concentrations. Combining STM, Bogoliubovde Gennes simulations, DFT, and quasiparticle interference, we comprehensively study the development of gapless behavior and show that SeS substitution reshapes the band structure, enhances nesting, and drives ...
Jose Antonio Moreno, Mercè Roig, Víctor Barrena, Edwin Herrera, Alberto M. Ruiz, Samuel Mañas‐Valero, Antón Fente, Anita Smeets, Jazmín Aragón, Yanina Fasano, Beilun Wu, Maria N. Gastiasoro, Eugenio Coronado, José J. Baldoví, Brian M. Andersen, Isabel Guillamón, Hermann Suderow   +16 more
wiley   +1 more source

Chemical Orderings in CuCo Nanoparticles: Topological Modeling Using DFT Calculations. [PDF]

Nanomaterials (Basel)
Neyman KM, Alemany P.
europepmc   +1 more source