Results 191 to 200 of about 259,778 (317)

¹H-¹H Interatomic Distances in Paracetamol-Based Structures Unveiled by Double-Quantum NMR and DFT Calculations. [PDF]

Molecules
Balodis M, Stevensson B, Majhi D, Nguyen TM, Hareendran C, Edén M.   +5 more
europepmc   +1 more source

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

A Deep Neural Network Potential Study on the Mechanical and Thermophysical Properties of β‑HMX Molecular Crystal. [PDF]

ACS Omega
Wei J, Dong Y, Zhang T, Liu H, Long Y, Li Y, Chen J.   +6 more
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

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

Multiscale Modeling of the RESET Sweep in a Single-Layer MoS₂ Atomristor Using Density Functional Theory. [PDF]

ACS Omega
Turfanda A, Gagliardi A.
europepmc   +1 more source

Sub‐Nanometer Curvature Unlocks Quantum Orbital Flexoelectricity in Graphene

Advanced Materials, EarlyView.
In self‐assembled, reproducible, large‐area, quasi‐pristine graphene nanowrinkles, extreme curvature forces out‐of‐plane π‐electrons toward hybridization, driving a transition from classical to quantum orbital flexoelectricity. As curvature approaches the fundamental physical limit set by the C─C bond length, the resulting polarization increases by ...
Sathvik Ajay Iyengar, James G. McHugh, Jonathan P. Salvage, Robert Vajtai, Venkataramana Gadhamshetty, Alan B. Dalton, Manoj Tripathi, Pulickel M. Ajayan, Vincent Meunier   +8 more
wiley   +1 more source

Density functional theory calculations, vibration spectral analysis and molecular docking of the antimicrobial agent 6-(1,3-benzodioxol-5-ylmethyl)-5-ethyl-2-{[2-(morpholin-4-yl)ethyl] sulfanyl}pyrimidin-4(3H)-one

Open Chemistry, 2018
Almutairi Maha S., Soumya S., Al-Wabli Reem I., Joe I. Hubert, Attia Mohamed I.   +4 more
doaj   +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

Navigating polymorph generation and distilled-potential development via entropy-symmetry landscapes for metal plasticity mechanisms. [PDF]

Nat Commun
Li Z, Liu T, Wan X, Zhao S, Zhang Z, Zhou E, Yu W, Zuo Y, Robertson J, Liu S, Guo Y.   +10 more
europepmc   +1 more source