Results 131 to 140 of about 101,057 (252)

Crystal Structure Prediction for Aprotic Ionic Liquids - Searching for the Unknown. [PDF]

Cryst Growth Des
Touš P, Day GM, Červinka C.
europepmc   +1 more source

Ferroelectricity in Antiferromagnetic Wurtzite Nitrides

Advanced Functional Materials, EarlyView.
We establish MnSiN2${\rm MnSiN}_2$ and MnGeN2${\rm MnGeN}_2$ as aristotypes of a new multiferroic wurtzite family that simultaneously exhibits ferroelectricity and antiferromagnetism with altermagnetic spin splitting. By strategically substituting alkaline‐earth metals, we predict new materials with coexisting switchable polarization, spin texture, and
Steven M. Baksa, Lin‐Ding Yuan, Stephen D. Wilson, James M. Rondinelli   +3 more
wiley   +1 more source

Efficient Crystal Structure Prediction for Structurally Related Molecules with Accurate and Transferable Tailor-Made Force Fields. [PDF]

J Chem Theory Comput, 2022
Mattei A, Hong RS, Dietrich H, Firaha D, Helfferich J, Liu YM, Sasikumar K, Abraham NS, Miglani Bhardwaj R, Neumann MA, Sheikh AY.   +10 more
europepmc   +1 more source

Polarizable Vanadium Dipoles Promote Water Dissociation on Vanadium‐Based Metal Organic Framework

Advanced Functional Materials, EarlyView.
The polarization of unpaired V 3d electrons weakens the H─O bond to improve water dissociation by the dual Vδ+:O─H and Pλ−:H─O coupling hydrogen bonds formation and relaxation. P@V‐MOF electrocatalyst shows low overpotentials (94 mV in acid, 178 mV in neutral, and 77 mV in alkaline solutions) with excellent stability for effective overall water ...
Xinjuan Liu, Jun Xu, Minmin Fan, Jingcheng Xu, Mengyuan Li, Yun Gong, Weiwei Yang, Lei Li, Yong Zhou, Deqiang Zhao, Yuhua Xue, Xingtao Xu, Chang Q. Sun, Liming Dai   +13 more
wiley   +1 more source

Deep learning generative model for conditional crystal structure prediction of sodium amide. [PDF]

NPJ Comput Mater
Guan R, Liu A, Song Y.
europepmc   +1 more source

Irradiation‐Induced Spin Bath Evolution and as‐Grown Hydrogen Defects in CVD Diamond Revealed by NV‐Based DEER Spectroscopy

Advanced Functional Materials, EarlyView.
Here, we provide the reader with the current state of the art in the fabrication of high‐T2‐coherence diamond, optimized through the use of double electron–electron resonance (DEER) spectroscopy. We reveal the main as well as yet unidentified spin defects, the reduction of which is essential for reducing the spin bath and fabricating materials for ...
Olga Rubinas, Jeroen Prooth, Michael Petrov, Remy Vandebosch, Emilie Bourgeois, David Chvátil, Milos Nesladek   +6 more
wiley   +1 more source

PNcsp+: A Periodic Number-Based Crystal Structure Prediction Method Enhanced by Machine Learning. [PDF]

J Chem Theory Comput
Oran C, Caputo R, Villars P, Tekin A.
europepmc   +1 more source

Crystal Structure Prediction for Benzene Using Basin-Hopping Global Optimization. [PDF]

J Phys Chem A, 2021
Banerjee A, Jasrasaria D, Niblett SP, Wales DJ.   +3 more
europepmc   +1 more source

Chemical State Detection and Charge Transfer in Complex Oxide Heterostructures via In Situ Auger Electron Spectroscopy

Advanced Functional Materials, EarlyView.
In situ Auger Electron Spectroscopy resolves oxidation states with high fidelity during the pulsed laser deposition of multivalent perovskite manganate and vanadate heterostructures. The chemical‐state signature is carried by the valence‐electron population of the transition‐metal cation, read out through the relative intensities of Auger fine ...
Harish Kumarasubramanian, Jayakanth Ravichandran   +1 more
wiley   +1 more source

Data-Driven Crystal Structure Prediction for Ternary Metal Chalcogenides. [PDF]

Chem Mater
Li T, Park H, Walsh A.
europepmc   +1 more source