Results 101 to 110 of about 379,294 (295)

3T-VASP: fast ab-initio electrochemical reactor via multi-scale gradient energy minimization

Nature Communications
Ab-initio methods such as density functional theory (DFT) is useful for fundamental atomistic-level study and is widely used across many scientific fields, including for the discovery of electrochemical reaction byproducts. However, many DFT steps may be
Jonathan P. Mailoa, Xin Li, Shengyu Zhang   +2 more
doaj   +1 more source

Theory of Scanning Tunneling Microscopy

, 2014
This lecture has been given at the 45th Spring School: Computing Solids: Models, Ab-initio Methods and Supercomputing organized at the Forschungszentrum J\"ulich. The goal of this manuscript is to review the basics behind the theory accompanying Scanning
Lounis, Samir
core  

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

Scattering of light nuclei

EPJ Web of Conferences, 2010
The exact treatment of nuclei starting from the constituent nucleons and the fundamental interactions among them has been a long-standing goal in nuclear physics.
Roth R., Navrátil P., Quaglioni S.
doaj   +1 more source

Structural phase transitions in Ruddlesden-Popper phases of strontium titanate: {\em ab initio} and inhomogeneous Ginzburg-Landau approaches

, 2010
We present the first systematic {\em ab initio} study of anti-ferrodistortive (AFD) order in Ruddlesden-Popper (RP) phases of strontium titanate, Sr$_{1+n}$Ti$_n$O$_{3n+1}$, as a function of both compressive epitaxial strain and phase number $n$. We find
Arias, Tomás A., Lee, Jeehye
core   +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

SIMULATION OF ELECTRONIC AND MAGNETIC PROPERTIES OF LOW-DIMENSIONAL MATERIALS WITH USE OF FIRST PRINCIPLES METHODS

Доклады Белорусского государственного университета информатики и радиоэлектроники, 2019
The result of electronic and magnetic properties investigation of ZnO granular films and quasi-two-dimensional structures of TiS2 and TiSe2 were presented. Quantum-mechanical approach in software package VASP was used during the calculation procedure, in
M. S. Zelenina, O. A. Kozlova
doaj  

Bayesian optimization for the inverse scattering problem in quantum reaction dynamics

, 2018
We propose a machine-learning approach based on Bayesian optimization to build global potential energy surfaces (PES) for reactive molecular systems using feedback from quantum scattering calculations.
Guan, Y., Krems, R. V., Vargas-Hernández, R. A., Zhang, D. H.   +3 more
core   +1 more source

High Pressure Densification Investigation of Li3PS4 and Li6PS5Cl Solid Electrolytes using Combine X‐Ray Diffraction, X‐Ray Absorption Tomography and Ionic Measurement

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, Ove Korjus, Adrien Fauchier‐Magnan, Clément Albin, Sergio F. Mayer, Emmanuelle Suard, Thomas Hansen, Laura Henry, Nicolas Guignot, Vittoria Pischedda, Sylvie Le Floch, Claire Villevieille   +11 more
wiley   +1 more source

Ab initio path to heavy nuclei

Physics Letters B, 2014
We present the first ab initio calculations of nuclear ground states up into the domain of heavy nuclei, spanning the range from 16O to 132Sn, based on two- plus three-nucleon interactions derived within chiral effective field theory.
Sven Binder, Joachim Langhammer, Angelo Calci, Robert Roth   +3 more
doaj   +1 more source