Results 111 to 120 of about 174,741 (346)
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 +7 more
wiley +1 more source
Exploration for Two-Dimensional Electrides via Database Screening and Ab Initio Calculation
Physical Review X, 2014 Inspired by the recent demonstration that Ca_{2}N is a two-dimensional electride in which electrons near the Fermi level float between ionic layers, we have conducted a systematic search for 2D electrides by an approach combining crystal structure ...
Takeshi Inoshita +3 more
doaj +1 more source
Ab initio calculation for electronic structure and optical property of tungsten carbide in a TiCN-based cermet for solar thermal applications. [PDF]
Sci Rep, 2023 Hayakawa S +5 more
europepmc +1 more source
He-4 thermophysical properties: New ab initio calculations
Journal of Research of the National Institute of Standards and Technology, 2007 Since 2000, atomic physicists have reduced the uncertainty of the helium-helium "ab initio" potential; for example, from approximately 0.6 % to 0.1 % at 4 bohr, and from 0.8 % to 0.1 % at 5.6 bohr. These results led us to: (1) construct a new inter-atomic potential ϕ 07, (2) recalculate values of the second virial coefficient, the viscosity, and the ...
Hurly, John J., Mehl, James B.
openaire +2 more sources
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 +12 more
wiley +1 more source
Ab Initio Calculation of Surface Thermochemistry for Popular Solid Transition Metal-Based Species. [PDF]
ACS Omega, 2021 Arshad MF +4 more
europepmc +1 more source
Hybridization-related correction to the jellium model for fullerenes
, 2013 We introduce a new type of correction for a more accurate description of fullerenes within the spherically symmetric jellium model. This correction represents a pseudopotential which originates from the comparison between an accurate ab initio ...
A V Korol +13 more
core +1 more source
Advanced Functional Materials, EarlyView.We used multiple analytical techniques at the Psiché beamline, Synchrotron Soleil, and at D20 instrument in Institut Laue Langevin, to study the densification of thiophosphate solid electrolytes Li3PS4 and Li6PS5Cl. Our combined X‐ray diffraction, absorption tomography, absorption density, neutron power diffraction, and ionic conductivity analyses ...
Oskar Thompson +11 more
wiley +1 more source
Examination of permittivity for depolarization field of ferroelectric by ab initio calculation, suggesting hidden mechanisms. [PDF]
Sci Rep, 2021 Watanabe Y.
europepmc +1 more source
Sensitivities and correlations of nuclear structure observables emerging from chiral interactions
, 2016 Starting from a set of different two- and three-nucleon interactions from chiral effective field theory, we use the importance-truncated no-core shell model for ab initio calculations of excitation energies as well as electric quadrupole (E2) and ...
Calci, Angelo, Roth, Robert
core +1 more source