In Silico High-Throughput Design and Prediction of Structural and Electronic Properties of Low-Dimensional Metal–Organic Frameworks
Zhang, Zeyu, Valente, Dylan S., Shi, Yuliang, Limbu, Dil K., Momeni, Mohammad R., Shakib, Farnaz A.
Published in ACS applied materials & interfaces (22.02.2023)
Published in ACS applied materials & interfaces (22.02.2023)
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Journal Article
Effects of Defects and Presence of Open-Metal Sites on the Structure and Dynamics of Water in Hydrophobic Zeolitic Imidazolate Frameworks
Shi, Yuliang, Limbu, Dil K., Zhang, Zeyu, Momeni, Mohammad R., Shakib, Farnaz A.
Published in Journal of chemical information and modeling (27.11.2023)
Published in Journal of chemical information and modeling (27.11.2023)
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Journal Article
Ab initio density-functional studies of 13-atom Cu and Ag clusters
Limbu, Dil K., Madueke, Michael U., Atta-Fynn, Raymond, Drabold, David A., Biswas, Parthapratim
Published in Journal of physics. Conference series (01.06.2019)
Published in Journal of physics. Conference series (01.06.2019)
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Journal Article
High throughput screening, crystal structure prediction, and carrier mobility calculations of organic molecular semiconductors as hole transport layer materials in perovskite solar cells
Md Omar Faruque, Akter, Suchona, Limbu, Dil K, Kilway, Kathleen, Peng, Zhonghua, Momeni, Mohammad R
Published in arXiv.org (12.07.2024)
Published in arXiv.org (12.07.2024)
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Journal Article
EC-MOF/Phase-I: A computationally ready database of electrically conductive metal-organic frameworks with high-throughput structural and electronic properties
Zhang, Zeyu, Valente, Dylan, Shi, Yuliang, Limbu, Dil K, Momeni, Mohammad R, Shakib, Farnaz A
Published in arXiv.org (31.10.2022)
Published in arXiv.org (31.10.2022)
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Journal Article
Structure of transition metal clusters: A force-biased Monte Carlo approach
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Journal Article
Disorder by design: A data-driven approach to amorphous semiconductors without total-energy functionals
Limbu, Dil K, Elliott, Stephen R, Atta-Fynn, Raymond, Biswas, Parthapratim
Published in arXiv.org (05.12.2019)
Published in arXiv.org (05.12.2019)
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Journal Article
({\it Ab \: initio}\) density-functional studies of 13-atom Cu and Ag clusters
Limbu, Dil K, Madueke, Michael U, Atta-Fynn, Raymond, Drabold, David A, Biswas, Parthapratim
Published in arXiv.org (02.09.2018)
Published in arXiv.org (02.09.2018)
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Journal Article