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The CompTox Chemistry Dashboard: a community data resource for environmental chemistry
Williams, Antony J., Grulke, Christopher M., Edwards, Jeff, McEachran, Andrew D., Mansouri, Kamel, Baker, Nancy C., Patlewicz, Grace, Shah, Imran, Wambaugh, John F., Judson, Richard S., Richard, Ann M.
Published in Journal of cheminformatics (28.11.2017)
Published in Journal of cheminformatics (28.11.2017)
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Chemical dynamics in a radioactive platinum -cerium oxide-water mixture within a vibrating Riga channel subject to sudden pressure gradient onset
Das, Sanatan, Karmakar, Poly, Pal, Tilak Kumar, Sarkar, Soumitra, Ali, Asgar, Jana, Rabindra Nath
Published in Journal of mathematical chemistry (01.08.2024)
Published in Journal of mathematical chemistry (01.08.2024)
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Appraisal of improved salt selectivity in polyvinylidene difluoride membranes for water desalination: Methods, mechanism, and prospects: Appraisal of improved salt selectivity in polyvinylidene difluoride membranes for water
Ratnasari, Anisa, Soedjono, Eddy Setiadi, Tangahu, Bieby Voijant, Yuniarto, Adhi, Zainiyah, Isti Faizati, Hadibarata, Tony, Sharma, Sunny, Thakur, Samrendra Singh
Published in Monatshefte für Chemie (01.03.2025)
Published in Monatshefte für Chemie (01.03.2025)
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Evaluating frontier orbital energy and HOMO/LUMO gap with descriptors from density functional reactivity theory
Huang, Ying, Rong, Chunying, Zhang, Ruiqin, Liu, Shubin
Published in Journal of molecular modeling (01.01.2017)
Published in Journal of molecular modeling (01.01.2017)
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Quantum optimal control theory for a molecule interacting with a plasmonic nanoparticle
Rosa, Marta, Dall’Osto, Giulia, Cammi, Roberto, Corni, Stefano
Published in Theoretical chemistry accounts (01.08.2023)
Published in Theoretical chemistry accounts (01.08.2023)
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PubChem synonym filtering process using crowdsourcing
Kim, Sunghwan, Yu, Bo, Li, Qingliang, Bolton, Evan E.
Published in Journal of cheminformatics (16.06.2024)
Published in Journal of cheminformatics (16.06.2024)
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Chemical toxicity prediction based on semi-supervised learning and graph convolutional neural network
Chen, Jiarui, Si, Yain-Whar, Un, Chon-Wai, Siu, Shirley W. I.
Published in Journal of cheminformatics (27.11.2021)
Published in Journal of cheminformatics (27.11.2021)
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CIME4R: Exploring iterative, AI-guided chemical reaction optimization campaigns in their parameter space
Humer, Christina, Nicholls, Rachel, Heberle, Henry, Heckmann, Moritz, Pühringer, Michael, Wolf, Thomas, Lübbesmeyer, Maximilian, Heinrich, Julian, Hillenbrand, Julius, Volpin, Giulio, Streit, Marc
Published in Journal of cheminformatics (10.05.2024)
Published in Journal of cheminformatics (10.05.2024)
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Electronic structure and nonlinear optical properties of organic photovoltaic systems with potential applications on solar cell devices: a DFT approach
Guillén-López, Alfredo, Delesma, Cornelio, Amador-Bedolla, Carlos, Robles, Miguel, Muñiz, Jesús
Published in Theoretical chemistry accounts (01.06.2018)
Published in Theoretical chemistry accounts (01.06.2018)
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