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General framework for E(3)-equivariant neural network representation of density functional theory Hamiltonian
Gong, Xiaoxun, Li, He, Zou, Nianlong, Xu, Runzhang, Duan, Wenhui, Xu, Yong
Published in Nature communications (18.05.2023)
Published in Nature communications (18.05.2023)
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Assessing the source of error in the Thomas–Fermi–von Weizsäcker density functional
Thapa, Bishal, Jing, Xin, Pask, John E., Suryanarayana, Phanish, Mazin, Igor I.
Published in The Journal of chemical physics (07.06.2023)
Published in The Journal of chemical physics (07.06.2023)
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Density Functional Theory Estimate of Halide Perovskite Band Gap: When Spin Orbit Coupling Helps
Das, Tilak, Di Liberto, Giovanni, Pacchioni, Gianfranco
Published in Journal of physical chemistry. C (03.02.2022)
Published in Journal of physical chemistry. C (03.02.2022)
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Density functional theory of doped superfluid liquid helium and nanodroplets
Ancilotto, Francesco, Barranco, Manuel, Coppens, François, Eloranta, Jussi, Halberstadt, Nadine, Hernando, Alberto, Mateo, David, Pi, Martí
Published in International reviews in physical chemistry (02.10.2017)
Published in International reviews in physical chemistry (02.10.2017)
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Seven useful questions in density functional theory
Crisostomo, Steven, Pederson, Ryan, Kozlowski, John, Kalita, Bhupalee, Cancio, Antonio C., Datchev, Kiril, Wasserman, Adam, Song, Suhwan, Burke, Kieron
Published in Letters in mathematical physics (09.04.2023)
Published in Letters in mathematical physics (09.04.2023)
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Examination of l‑Glutamic Acid Polymorphs by Solid-State Density Functional Theory and Terahertz Spectroscopy
Ruggiero, Michael T, Sibik, Juraj, Zeitler, J. Axel, Korter, Timothy M
Published in The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory (29.09.2016)
Published in The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory (29.09.2016)
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Landscape of DNA methylation on the X chromosome reflects CpG density, functional chromatin state and X-chromosome inactivation
Cotton, Allison M., Price, E. Magda, Jones, Meaghan J., Balaton, Bradley P., Kobor, Michael S., Brown, Carolyn J.
Published in Human molecular genetics (15.03.2015)
Published in Human molecular genetics (15.03.2015)
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A Density Functional Theory Study Evaluating the Cooperative and Synergic Effects Between (RuO2)4 and (Fe2O3)2 Clusters in Mixed (RuO2)4–(Fe2O3)2 System on the Dissociation of Water
Loghmani, Nazanin, Farrokhpour, Hossein, Hadadzadeh, Hassan, Mosallaei, Hamta
Published in Journal of physical chemistry. C (23.01.2025)
Published in Journal of physical chemistry. C (23.01.2025)
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Alkaline earth metal substitutional doped C20: a density functional study
Olatinwo, Bukunmi Sunday, Tang, Chunmei, Wang, Yuanyuan, Zhou, Xiaofeng
Published in Molecular physics (17.01.2025)
Published in Molecular physics (17.01.2025)
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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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General framework for fluctuating dynamic density functional theory
Durán-Olivencia, Miguel A, Yatsyshin, Peter, Goddard, Benjamin D, Kalliadasis, Serafim
Published in New journal of physics (07.12.2017)
Published in New journal of physics (07.12.2017)
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