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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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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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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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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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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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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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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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Assessment of the “6-31+G + LANL2DZ” Mixed Basis Set Coupled with Density Functional Theory Methods and the Effective Core Potential: Prediction of Heats of Formation and Ionization Potentials for First-Row-Transition-Metal Complexes
Yang, Yue, Weaver, Michael N, Merz, Kenneth M
Published in The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory (10.09.2009)
Published in The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory (10.09.2009)
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On the aqueous solvation of AsO(OH)3vs. As(OH)3. Born–Oppenheimer molecular dynamics density functional theory cluster studies
Ramírez-Solís, A, Amaro-Estrada, J I, León-Pimentel, C I, Hernández-Cobos, J, Garrido-Hoyos, S E, Saint-Martin, H
Published in Physical chemistry chemical physics : PCCP (01.01.2018)
Published in Physical chemistry chemical physics : PCCP (01.01.2018)
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