Results 111 to 120 of about 31,740 (265)

Magnetic Models for Computational Thermodynamics

EPJ Web of Conferences, 2011
Korzhavyi P. A.
doaj   +1 more source

A Computational Thermodynamics-Assisted Development of Sn-Bi-In-Ga Quaternary Alloys as Low-Temperature Pb-Free Solders. [PDF]

Materials (Basel), 2019
Yang CH, Zhou S, Lin SK, Nishikawa H.
europepmc   +1 more source

Self‐Assembled Monolayers in p–i–n Perovskite Solar Cells: Molecular Design, Interfacial Engineering, and Machine Learning–Accelerated Material Discovery

Advanced Materials, EarlyView.
This review highlights the role of self‐assembled monolayers (SAMs) in perovskite solar cells, covering molecular engineering, multifunctional interface regulation, machine learning (ML) accelerated discovery, advanced device architectures, and pathways toward scalable fabrication and commercialization for high‐efficiency and stable single‐junction and
Asmat Ullah, Ying Luo, Stefaan De Wolf
wiley   +1 more source

Computational Modeling of the Thermodynamics of Non-Covalent Host–Guest Inclusion Complexes

ChemEngineering
Here, we present a general statistical-mechanical model able to reconstruct the temperature dependence of the thermodynamic properties of non-covalent host–guest inclusion complexes using a set of molecular dynamics simulations along an isobar.
Giulia Ciattaglia, Paolo Di Gianvincenzo, Sergio E. Moya, Isabelle Navizet, Marco D’Abramo   +4 more
doaj   +1 more source

Thermodynamic Limits to Molecular Doping in Conjugated Polymers: A Perspective on Phase Behavior and Miscibility

Advanced Materials, EarlyView.
Molecular doping of conjugated polymers is fundamentally constrained by thermodynamic phase behavior. This Perspective reframes doping efficiency and stability in terms of miscibility limits, binodals, and solvus boundaries, highlighting the role of effective interaction parameters and charge transfer.
Somayeh Kashani, Justin Neu, Sung‐Joo Kwon, Runqio Song, Zixuan Chen, Tajah Trapier, Paschalis Gkoupidenis, David Ginger, Wei You, Jasper J. Michels, Harald Ade   +10 more
wiley   +1 more source

Application of computational thermodynamics to the design of a Co-Ni-based γ'-strengthened superalloy. [PDF]

Metall Mater Trans A Phys Metall Mater Sci, 2017
Lass EA.
europepmc   +1 more source

Organic Materials of Tomorrow: Horizons of Artificial Intelligence

Advanced Materials, EarlyView.
This review examines machine learning techniques accelerating the discovery of organic semiconductors by linking molecular structure to properties. Key methods include graph neural networks, generative models, and active learning. Applications to organic photovoltaics demonstrate practical impact.
Harold Mena, J. Terence Blaskovits, Kun‐Han Lin, Denis Andrienko   +3 more
wiley   +1 more source

Path‐Decoupled Cation‐Eutaxy III–V van der Waals Memristive Semiconductors for Mitigating the Neuromorphic Accuracy‐Energy Trade‐off

Advanced Materials, EarlyView.
Path‐decoupled III–V van der Waals memtransistors spatially separate ionic and electronic transport to overcome the conventional trade‐off between accuracy and energy in neuromorphic hardware. Mobile K+ ions in the vdW gaps set a wide conductance window, Gmax/Gmin, while gate‐tunable hole conduction lowers programming energy, enabling reliable ...
Jihong Bae, Ji Hoon Han, Taeyoung Kim, Jongbum Won, Seokmin Park, Gyu Won Kim, Sungsoon Kim, Hong Choi, Taehoon Kim, Hong‐Sub Lee, Jae‐Hyun Lee, Young Jin Choi, Jinwoo Cheon, Wooyoung Shim   +13 more
wiley   +1 more source

“Smelltronics”—From Gas to Smell Sensing

Advanced Materials, EarlyView.
The emerging field of smelltronics, encompassing sensing technologies for complex volatile organic compounds, holds significant potential for extracting valuable chemical information. It facilitates the noninvasive, real‐time monitoring of humans, food, and the environment.
Takeshi Ono, Tsunaki Takahashi, Jiangyang Liu, Haruka Honda, Zeng Jing, Wataru Tanaka, Takuro Hosomi, Takeshi Yanagida   +7 more
wiley   +1 more source

High Pressure Models for Computational Thermodynamics

EPJ Web of Conferences, 2011
Jacobs M.H.G.
doaj   +1 more source