Results 41 to 50 of about 1,719 (142)

Accelerating Discovery of Organic Molecular Crystals via Materials Informatics and Autonomous Experiments

Advanced Intelligent Discovery, EarlyView.
Materials informatics and autonomous experimentation are transforming the discovery of organic molecular crystals. This review presents an integrated molecule–crystal–function–optimization workflow combining machine learning, crystal structure prediction, and Bayesian optimization with robotic platforms.
Takuya Taniguchi, Kazuki Ishizaki, Ryo Fukasawa   +2 more
wiley   +1 more source

Comprehensive DFT Analysis of FeSi and RhSi: Structural Stability, Electronic Contrast and Transport‐Optical Responses

Advanced Physics Research, EarlyView.
This comprehensive density functional theory analysis investigates the structural, electronic, optical, mechanical, and thermoelectric properties of FeSi, c‐RhSi, and o‐RhSi. Results reveal distinct electronic and optical contrasts among the materials.
Md Farhan Hassan, Shaher Azad, Md Salim Hossain, Suptajoy Barua, Md Kamruzzaman   +4 more
wiley   +1 more source

Angular-dependent interatomic potential for tantalum [PDF]

, 2006
A new angular-dependent semi-empirical interatomic potential suitable for atomistic simulations of plastic deformation, fracture and related processes in body-centered cubic Ta has been constructed by fitting to experimental properties and a first ...
Y. Mishin, A. Y. Lozovoi
core  

Semi-Empirical Tight-Binding Parameters for Total Energy Calculation in Zinc [PDF]

, 1997
The semi-empirical tight-binding method is used to build up an interatomic potential in zinc. Using relaxed structures, the parameters are fitted to the lattice parameters, the elastic constants and the vacancy formation energy.
A. Hairie, G. Nouet, A. Bere, E. Paumier
core   +1 more source

First‐Principles Study of Structural, Mechanical, Electronic, Thermodynamical, and Optical Properties of XGaO2 (X = Rb and Cs): Unlocking Its Green Energy Potential

Advanced Physics Research, EarlyView.
This study employs density functional theory (DFT) to investigate the structural, mechanical, electronic, optical, and thermodynamic properties of RbGaO2 and CsGaO2. The calculated band structures and band‐edge positions indicate semiconducting behavior and favorable alignment for photocatalytic dye degradation and hydrogen evolution, highlighting ...
Md. Zuel Rana, Md. Saiful Islam, Jahid Hasan, Abdul Barik, Mahamud Hasan Reedoy, Afroza Khatun, Md. Abde Mannaf, Ehesanul Hoq, Neelufar Panna, M. S. Alam   +9 more
wiley   +1 more source

[Non-empirical interatomic potentials for transition metals] [PDF]

, 1993
The report is divided into the following sections: potential-energy functions for d-band metals, potential-energy functions for aluminides and quasicrystals, electronic structure of complex structures and quasicrystals, potential-energy functions in ...

core   +1 more source

Machine Learning Paradigm for Advanced Battery Electrolyte Development

Carbon Energy, EarlyView.
Electrolyte materials determine ion transport kinetics within the bulk and interphases, ultimately influencing the performance of battery systems. As data‐driven paradigms increasingly reshape materials discovery, this review provides an application‐oriented exploration of the intersection between machine learning and electrolyte science. By evaluating
Chang Su, Mengfan Pei, Keyu Chen, Xigao Jian, Fangyuan Hu   +4 more
wiley   +1 more source

Beyond Activity: The Unified Framework of the Sabatier Principle to Guide Rational Design of Durable and Active Electrocatalysts

Carbon Energy, EarlyView.
In this review, a unified framework of the Sabatier principle is applied to a diverse range of catalytic and electrocatalytic systems for advanced clean energy technologies, with a particular focus on the oxygen reduction reaction (ORR). This approach will guide the design and development of highly active and stable catalysts for fuel cells ...
Wanying Zhang, Quan Zhou, Xuanxuan Bi, Luo Luo, Yunxiang Cheng, Rongyue Wang, Zhongwei Chen   +6 more
wiley   +1 more source

Machine learning based interatomic potential for amorphous carbon [PDF]

, 2017
We introduce a Gaussian approximation potential (GAP) for atomistic simulations of liquid and amorphous elemental carbon. Based on a machine learning representation of the density-functional theory (DFT) potential-energy surface, such interatomic ...
Volker L. Deringer, Gábor Csányi
core   +4 more sources

Supramolecular Host‐Guest Complexation Dynamics by Cost‐Efficient Electronic Structure Methods

Chemistry – A European Journal, EarlyView.
We present a cost‐effective multilevel workflow for the kinetic profiling of host–guest systems, illustrated with cucurbit[6]uril and alkylammonium cations. The method combines rapid docking and reaction path searches at the semi‐empirical level, with refinement of the results using modern density functional theory, accurately reproducing experiment ...
Thomas Gasevic, Christoph Plett, Lukas Wittmann, Iago Neira, Carlos Peinador, Marcos D. García, Andreas Hansen   +6 more
wiley   +1 more source