نتائج البحث

Explainable Data-driven Modeling of Adsorption Energy in Heterogeneous Catalysis

• Authors : Vinchurkar, Tirtha; Ock, Janghoon; Farimani, Amir Barati

Subjects: Computer Science - Machine Learning; Physics - Chemical Physics

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Ab initio calculation of the nonequilibrium adsorption energy

• Authors : Lee, Juho; Yeo, Hyeonwoo; Lee, Ryong-Gyu

Subjects: Condensed Matter - Materials Science; Condensed Matter - Mesoscale and Nanoscale Physics

• Source: npj Comput. Mater. 10, 60 (2024)

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Local environment-based machine learning for molecular adsorption energy prediction

• Authors : Li, Yifan; Wu, Yihan; Han, Yuhang

Subjects: Condensed Matter - Materials Science

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Revealing the correlation between adsorption energy and activation energy to predict the catalytic activity of metal oxides for HMX using DFT

• Authors : Xiurong Yang; Chi Zhang; Wujing Jin

Subjects: Density functional theory; HMX; Metal oxides

• Source: Defence Technology, Vol 31, Iss , Pp 262-270 (2024)

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Sensitivity and Adsorption Energy Analysis of B and Ga Doped Graphene/Silicene for HCl Gas Sensing.

• Authors : Mohammed, Zainab Jassim¹ ; Al Shareefi, Nidhal Mohammed O.¹

• Source: Journal of Composite & Advanced Materials / Revue des Composites et des Matériaux Avancés. Apr2024, Vol. 34 Issue 2, p215-220. 6p.

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First Principle Study of the Relationship between Electronic Properties and Adsorption Energy: Xanthate Adsorption on Pyrite and Arsenopyrite.

• Authors : Cui, Qiang^1,2 (AUTHOR) ; Liu, Chongjun² (AUTHOR) ; Gao, Zehui² (AUTHOR)

• Source: Minerals (2075-163X). Aug2024, Vol. 14 Issue 8, p749. 12p.

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Fast evaluation of the adsorption energy of organic molecules on metals via graph neural networks

• Authors : Pablo-García, Sergio; Morandi, Santiago; Vargas-Hernández, Rodrigo A.

• Source: Omvänd design av molekyler och reaktioner Nature Computational Science. 3(5):433-442

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AdsorbML: A Leap in Efficiency for Adsorption Energy Calculations using Generalizable Machine Learning Potentials

• Authors : Lan, Janice; Palizhati, Aini; Shuaibi, Muhammed

Subjects: Condensed Matter - Materials Science; Computer Science - Machine Learning

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Surface Wettability Analysis from Adsorption Energy and Surface Electrical Charge.

• Authors : Zhang, Chen^1,2,3 (AUTHOR) ; Wang, Xuming² (AUTHOR) ; Li, Lixia³ (AUTHOR)

• Source: Minerals (2075-163X). Jun2024, Vol. 14 Issue 6, p628. 12p.

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Applicability of the d‑Band Model to Predict the Influence of Elastic Strains on the Adsorption Energy of Different Adsorbates onto Pt and PtO2 Surfaces

• Authors : Carmen Martínez-Alonso; Javier LLorca

Subjects: Chemistry; QD1-999

• Source: ACS Omega, Vol 9, Iss 27, Pp 29884-29895 (2024)

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