Results 51 to 60 of about 2,237 (83)

Effect of Adhesion Layer at the Pt/TiO2 Interface on the Degradation Pathways of TiO2-Protected III-V Water-Splitting Photocathodes

ECS Meeting Abstracts, 2023
Photoelectrochemical (PEC) water splitting has been identified as a promising route towards the production of green hydrogen as a solar fuel to meet the global energy demands [1].
Diwakar Suresh Babu, Sven Schneider, R. van de krol   +2 more
semanticscholar   +1 more source

Toward Validated Quantum Mechanical Workflows Predicting pH-Dependent Properties: Benchmarking Protocols for Conformational Sampling, Model Solvent, Basis Set, Density Functional, and Empirical Corrections.

Journal of Physical Chemistry A
We present work toward validated quantum-mechanical workflows predicting pH-dependent properties of flexible molecules in solution. The present contribution validates a broad set of possible workflows against a focused set of pKa data.
Donatus A Agbaglo, Minh T N Ho, Michael J Frisch, Benjamin G. Janesko   +3 more
semanticscholar   +1 more source

Atomic-scale understanding of oxide growth and dissolution kinetics of Ni-Cr alloys

Nature Communications
Aqueous corrosion of metals is governed by formation and dissolution of a passivating, multi-component surface oxide. Unfortunately, a detailed atomistic description is challenging due to the compositional complexity and the need to consider multiple ...
P. Xiao, Christine A. Orme, S. R. Qiu, Tuan Anh Pham, Seongkoo Cho, Michael Bagge-Hansen, B. C. Wood   +6 more
semanticscholar   +1 more source

Multiscale Modeling of Mass Transport Effects on Oxygen Evolution Reaction Kinetics.

Journal of Chemical Theory and Computation
We develop a multiscale theoretical model integrating atomic-scale density functional theory (DFT), microkinetic simulations, and continuum transport models to elucidate the mass transport effects on the kinetics of the OER on IrO2 and RuO2 catalysts ...
Xuewei Hao, Xinnan Mao, Lu Wang, Youyong Li   +3 more
semanticscholar   +1 more source

Development of Europium-Doped Barium Fluorochloride Translucent Ceramic Scintillators

ECS Meeting Abstracts
In solid-state ionizing radiation detectors, there are two main types of approaches: direct conversion and indirect conversion. The former generally uses semiconductor detectors (e.g., Si photodiodes) that convert radiation directly into electronic ...
Shota Otake, Takumi Kato, D. Nakauchi, N. Kawaguchi, Takayuki Yanagida   +4 more
semanticscholar   +1 more source

Ultrafast manipulation of the weakly bound helium dimer

Nature Physics, 2020
M. Kunitski, Q. Guan, Holger Maschkiwitz, J. Hahnenbruch, S. Eckart, S. Zeller, A. Kalinin, M. Schöffler, L. Schmidt, T. Jahnke, D. Blume, R. Dörner   +11 more
semanticscholar   +1 more source

PHARAO flight model : Integration and "on ground" performances tests

International Conference on Foundations of Computer Science, 2014
F. Esnault, O. Grosjean, C. Delaroche, D. Massonnet, Philippe Chatard, Charles-Marie de Graeve, Sebastien Telllier, C. Stepien, L. Fonta, S. Julien, Emilie Leynia de la Jarrige, Claude Escandes, Phillipe Gase, A. Ratsimandresy, S. Beraud, Thomas Basquin, F. Buffe, P. Torresi, Philippe Lariviere, Bernard Vivian, B. Faure, T. Lévèque, D. Valat, F. Picard, S. Leon, C. Sirmain, J. Vega, N. Ladiette, B. Leger, F. Gonzalez, J. Granier, P. Guillemot, M. Saccoccio, D. Blonde, I. Zenone, C. Luitot, M. Chaubet, C. Salomon, M. Abgrall, D. Rovera, I. Morić, P. Laurent   +41 more
semanticscholar   +1 more source

Emerging exciton physics in transition metal dichalcogenide heterobilayers

Nature Reviews Materials, 2022
Emma C Regan, Yongxin Zeng, Long Zhang
exaly  

Electrochemical ion insertion from the atomic to the device scale

Nature Reviews Materials, 2021
Aditya Sood, Andrey D Poletayev, Daniel A Cogswell   +2 more
exaly  

Electron Impact Ionization of Helium [(e,2e) & (e,3e)] Investigated with Cold Target Recoil-Ion Momentum Spectroscopy

, 1999
E. Ertürk, L. Spielberger, M. Achler, L. Schmidt, R. Dörner, T. Weber, O. Jagutzki, V. Mergel, Kh. Khayyat, A. Lahmam-Bennani, H. Schmidt-Böcking   +10 more
semanticscholar   +1 more source