Results 111 to 120 of about 1,015,340 (312)

Analysis of the Distribution and Influencing Factors of Diffusion Coefficient Model Parameters Based on Molecular Dynamics Simulations

, 2023
Wenting Sun, Xia Chen, Lianying Wu, Yangdong Hu, Weitao Zhang   +4 more
openalex   +1 more source

Composition and Resulting Band Alignment at the TiO2/InP Heterointerface: A Fundamental Study Combining Photoemission Spectroscopy and Theory

Advanced Functional Materials, EarlyView.
The chemical composition and band alignment are systematically investigated at the TiO2/InP heterointerface. Thin TiO2 films are deposited by ALD on atomically ordered, P‐terminated p‐InP(100). By combining UPS, XPS, and ab initio molecular dynamics, the atomistic structure and electronic alignment are revealed.
Mohammad Amin Zare Pour, Muhammad Nawaz Qaisrani, Christian Höhn, Johannes Laurenz Wolf, Negin Mogharehabed, Jennifer Velazquez Rojas, Wolfram Jaegermann, Erich Runge, Roel van de Krol, Thomas Hannappel, Christian Dreßler, Agnieszka Paszuk   +11 more
wiley   +1 more source

Using Molecular Dynamics Simulations to Elucidate a Role for Bacterial Ceramides [PDF]

, 2021
Anushriya Subedy, Liam Sharp, Eric A. Klein, Grace Brannigan   +3 more
openalex   +1 more source

Z‐Scheme Water Splitting Systems Based on Solid‐State Electron Conductors

Advanced Functional Materials, EarlyView.
This review examines the latest advances in Z‐scheme overall water splitting (OWS) systems for solar hydrogen production. These systems consist of suspended or immobilized hydrogen evolution photocatalysts (HEPs) and oxygen evolution photocatalysts (OEPs).
Chen Gu, Takashi Hisatomi, Tsuyoshi Takata, Kazunari Domen   +3 more
wiley   +1 more source

Molecular dynamics simulation data of regulatory ACT domain dimer mutation (K42I) of human phenylalanine hydroxylase (PAH)

, 2020
Ge Yunhui, Vincent A. Voelz
openalex   +1 more source

A molecular dynamics simulation study of thermal conductivity of plumbene [PDF]

, 2023
Rafat Mohammadi, Behrad Karimi, John Kieffer, Daniel Hashemi   +3 more
openalex   +1 more source

Bimetallic Nanoparticles as Cocatalysts for Photocatalytic Hydrogen Production

Advanced Functional Materials, EarlyView.
Recent developments have introduced bimetallic nanoparticles as effective cocatalysts for photocatalytic systems. This review explores the rapidly expanding research on bimetallic cocatalysts for photocatalytic production of hydrogen, emphasizing the creation of carrier‐selective contacts, localized surface plasmon resonance effects, methodologies for ...
Yufen Chen, Asier Agrelo‐Lestón, Ignasi Burgués‐Ceballos, Jordi Llorca, Lluís Soler   +4 more
wiley   +1 more source

A molecular dynamics simulation: the effect of finite size on the thermal conductivity in a single crystal silicon [PDF]

, 2004
Qiheng Tang
openalex   +1 more source

Ladder‐Type Benzene‐Perylene Dyes with Efficient Laser Properties in the Near‐IR by Detracting/Activating Low/High Frequency Vibronic Modes

Advanced Functional Materials, EarlyView.
The NNR‐n series of oligomeric nanographenes delivers exceptional emission performance. This work shows that this performance is originated by their ladder‐type structure, which effectively deactivates low‐frequency vibronic modes. This deactivation neglects the main pathway for non‐emissive deactivation, even in the near‐infrared region. The potential
Marcos Díaz‐Fernández, Álex Farrando Pérez, Fernando Gordillo Gámez, Pedro G. Boj, José M. Villalvilla, José A. Quintana, Yanpei Wan, Daniel Aranda, José Manuel Marín‐Beloqui, Jishan Wu, Zebing Zeng, María A. Díaz‐García, Juan Casado   +12 more
wiley   +1 more source

Molecular dynamics simulation of zirconia melting

Open Physics, 2010
Davis Sergio, Belonoshko Anatoly, Rosengren Anders, Duin Adri, Johansson Börje   +4 more
doaj   +1 more source