Results 81 to 90 of about 205,731 (294)

Engineering Strategies for Stable and Long‐Life Alkaline Zinc‐Based Flow Batteries

Advanced Functional Materials, EarlyView.
Alkaline zinc‐based flow batteries face persistent challenges from unstable zinc deposition, including dendrite growth, passivation, corrosion, and hydrogen evolution, which severely limit cycling stability. Current research addresses these issues through coordinated electrode structuring, electrolyte regulation, and membrane design to control zinc ...
Yuran Bai, Xiaoyu Huo, Xin Long, Enkang Fu, Xusong Gong, Lei Wei, Liang An   +6 more
wiley   +1 more source

Two-Dimensional Materials from Data Filtering and Ab Initio Calculations

Physical Review X, 2013
Progress in materials science depends on the ability to discover new materials and to obtain and understand their properties. This has recently become particularly apparent for compounds with reduced dimensionality, which often display unexpected ...
S. Lebègue, T. Björkman, M. Klintenberg, R. M. Nieminen, O. Eriksson   +4 more
doaj   +1 more source

Omnipolar Magnetic Field Detection by Superlattice‐Based Hall Sensor

Advanced Functional Materials, EarlyView.
Magnetic‐field‐induced electronic switching is demonstrated in unit‐cell‐engineered La0.7Sr0.3MnO3–BiFeO3 superlattices. Distinct substrate terminations modify magnetic and transport properties. Hall resistance measurements show omnipolar, hysteretic anomalous Hall switching above the Curie temperature, arising from Fe─Mn interfacial exchange, enabling
Mark Huijben, Nicolas Gauquelin, Arno Annys, Zhaoliang Liao, Jo Verbeeck, Guus Rijnders, Gertjan Koster   +6 more
wiley   +1 more source

Evaluation of the two-photon exchange diagrams for the $(1s)^2 2p_{3/2}$ electron configuration in Li-like ions

, 2003
We present ab initio calculations of the complete gauge-invariant set of two-photon exchange graphs for the $(1s)^2 2p_{3/2}$ electron configuration in Li-like ions.
A. N. Artemyev, A.N. Artemyev, D. Feili, G. Plunien, G. Soff, I. Lindgren, J. Sapirstein, M. M. Sysak, M.M. Sysak, O.Yu. Andreev, O.Yu. Andreev, P. Beiersdorfer, P. Bosselmann, P.J. Mohr, S.A. Blundell, T. Beier, V. A. Yerokhin, V. M. Shabaev, V.A. Yerokhin, V.A. Yerokhin, V.A. Yerokhin, V.M. Shabaev, V.M. Shabaev, V.M. Shabaev, V.M. Shabaev, W.R. Johnson   +25 more
core   +1 more source

Inducing Ferromagnetism by Structural Engineering in a Strongly Spin‐Orbit Coupled Oxide

Advanced Functional Materials, EarlyView.
ABSTRACT Magnetic materials with strong spin‐orbit coupling (SOC) are essential for the advancement of spin‐orbitronic devices, as they enable efficient spin‐charge conversion, complex magnetic structures, spin‐valley physics, topological phases and other exotic phenomena.
Ji Soo Lim, Carmine Autieri, Merit Spring, Martin Kamp, Amar Fakhredine, Pavel Potapov, Daniel Wolf, Sergii Pylypenko, Axel Lubk, Johannes Schultz, Nicolas Perez, Börge Mehlhorn, Louis Veyrat, Mario Cuoco, Fadi Choueikan, Philippe Ohresser, Bernd Büchner, Giorgio Sangiovanni, Ralph Claessen, Michael Sing   +19 more
wiley   +1 more source

Engineering Hydrogen‐Down Water Configurations for Ampere‐Level Electrochemical CO2 Reduction to Formate

Advanced Functional Materials, EarlyView.
Electrochemical CO2 reduction (ECR) to formate is a promising route for sustainable chemical production. Herein, we report the synthesis catalysed byBi‐HfO2@C. The AIMD simulations, DFT calculations, and in situ SEIRAS measurements show that the modification of HfO2 on the Bi surface steers the interfacial water to adopt a favorable hydrogen‐down (OH2↓)
Xiao‐Dong Guo, Shao‐Qing Liu, Jia‐Yi Wu, Qi‐Rui Wen, Xiaoxiao Wei, Shu‐Wen Wu, Xian‐Zhu Fu, Jing‐Li Luo   +7 more
wiley   +1 more source

Revealing the Hidden Role of Cd in p‐Type Mg3Sb2: Enhanced Thermoelectric Performance by Grain Boundary Segregation Engineering

Advanced Functional Materials, EarlyView.
The hidden role of Cd segregation at grain boundaries is revealed in p‐type Mg3Sb2 by atom probe tomography and other advanced characterizations. Grain boundary Cd enrichment suppresses the SbMg+ hole‐killer formation and lowers potential barriers, enhancing electrical conductivity.
Zhou Li, Deming Dong, Xiaoyu Yang, Jun Qian, Mengruizhe Kong, Han Wan, Ni Ma, Wei Bai, Pengfei Nan, Binghui Ge, Jiming Song, G. Jeffrey Snyder, Yuan Yu   +12 more
wiley   +1 more source

STUDY ON THE CONFORMATIONS OF p-(NITRO)METHOXYCALIX[4]ARENE AND p-(tert-BUTYL)METHOXYCALIX[4]ARENE USING HIGH LEVEL AB INITIO METHOD

Indonesian Journal of Chemistry, 2010
Ab initio calculations have been performed in order to investigate the conformational characteristics of p-(nitro)methoxycalix[4]arene and p-(tert-butyl)methoxycalix[4]arene.
Hanggara Sudrajat, Danis Sriwijaya, Herman Siagian, Ria Armunanto   +3 more
doaj   +1 more source

Exciton-plasmon states in nanoscale materials: breakdown of the Tamm-Dancoff approximation

, 2008
Within the Tamm-Dancoff approximation ab initio approaches describe excitons as packets of electron-hole pairs propagating only forward in time. However, we show that in nanoscale materials excitons and plasmons hybridize, creating exciton--plasmon ...
Arnaud B., Bai Z., Benedict L. X., Chang E., Del Puerto M., den Hertog H. J., Deslippe J., Gonze X., Gonze X., Hirata S., Kramberger C., Marini A., Mostafazadeh A., Mostafazadeh A., Murakami Y., Olevano V., Onida G., O’Connell M. J., Runge E., Salpeter E. E., Spataru C. D., Spataru C. D., Wirtz L., Zimmermann R.   +23 more
core   +1 more source

ab initio calculations

, 2019
Citation: 'ab initio calculations' in the IUPAC Compendium of Chemical Terminology, 3rd ed.; International Union of Pure and Applied Chemistry; 2006. Online version 3.0.1, 2019. 10.1351/goldbook.AT06946 • License: The IUPAC Gold Book is licensed under Creative Commons Attribution-ShareAlike CC BY-SA 4.0 International for individual terms.
openaire   +1 more source