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RASPA: molecular simulation software for adsorption and diffusion in flexible nanoporous materials
Dubbeldam, David, Calero, Sofía, Ellis, Donald E., Snurr, Randall Q.
Published in Molecular simulation (22.01.2016)
Published in Molecular simulation (22.01.2016)
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Journal Article
COMPASS III: automated fitting workflows and extension to ionic liquids
Akkermans, Reinier L. C., Spenley, Neil A., Robertson, Struan H.
Published in Molecular simulation (03.05.2021)
Published in Molecular simulation (03.05.2021)
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Journal Article
Self-diffusion coefficient of bulk and confined water: a critical review of classical molecular simulation studies
Tsimpanogiannis, Ioannis N., Moultos, Othonas A., Franco, Luís F. M., Spera, Marcelle B. de M., Erdős, Máté, Economou, Ioannis G.
Published in Molecular simulation (24.03.2019)
Published in Molecular simulation (24.03.2019)
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Journal Article
On the inner workings of Monte Carlo codes
Dubbeldam, David, Torres-Knoop, Ariana, Walton, Krista S.
Published in Molecular simulation (01.12.2013)
Published in Molecular simulation (01.12.2013)
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Journal Article
Monte Carlo methods in Materials Studio
Akkermans, Reinier L.C., Spenley, Neil A., Robertson, Struan H.
Published in Molecular simulation (01.12.2013)
Published in Molecular simulation (01.12.2013)
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Journal Article
Molecular insights into the corrosion inhibition mechanism of omeprazole and tinidazole: a theoretical investigation
Kaya, Savaş, Lgaz, Hassane, Thakkur, Abhinay, Kumar, Ashish, Özbakır Işın, Dilara, Karakuş, Nihat, Ben Ahmed, Samia
Published in Molecular simulation (22.11.2023)
Published in Molecular simulation (22.11.2023)
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Journal Article
Molecular simulations of interfacial systems: challenges, applications and future perspectives
Lbadaoui-Darvas, Mária, Garberoglio, Giovanni, Karadima, Katerina S., Cordeiro, M. Natália D. S., Nenes, Athanasios, Takahama, Satoshi
Published in Molecular simulation (13.08.2023)
Published in Molecular simulation (13.08.2023)
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Journal Article
The role of molecular modelling and simulation in the discovery and deployment of metal-organic frameworks for gas storage and separation
Sturluson, Arni, Huynh, Melanie T., Kaija, Alec R., Laird, Caleb, Yoon, Sunghyun, Hou, Feier, Feng, Zhenxing, Wilmer, Christopher E., Colón, Yamil J., Chung, Yongchul G., Siderius, Daniel W., Simon, Cory M.
Published in Molecular simulation (2019)
Published in Molecular simulation (2019)
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Journal Article