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Comparing first-principles density functionals plus corrections for the lattice dynamics of YBa2Cu3O6
Ning, Jinliang, Lane, Christopher, Barbiellini, Bernardo, Markiewicz, Robert S., Bansil, Arun, Ruzsinszky, Adrienn, Perdew, John P., Sun, Jianwei
Published in The Journal of chemical physics (14.02.2024)
Published in The Journal of chemical physics (14.02.2024)
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Learning density functionals from noisy quantum data
Koridon, Emiel, Frohnert, Felix, Prehn, Eric, van Nieuwenburg, Evert, Tura, Jordi, Polla, Stefano
Published in Machine learning: science and technology (30.06.2025)
Published in Machine learning: science and technology (30.06.2025)
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Structural and Electronic Properties of Polyacetylene and Polyyne from Hybrid and Coulomb-Attenuated Density Functionals
Peach, Michael J. G, Tellgren, Erik I, Sałek, Paweł, Helgaker, Trygve, Tozer, David J
Published in The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory (22.11.2007)
Published in The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory (22.11.2007)
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Direct Ensemble Estimation of Density Functionals
Wisler, Alan, Moon, Kevin, Berisha, Visar
Published in 2018 IEEE International Conference on Acoustics, Speech and Signal Processing (ICASSP) (01.04.2018)
Published in 2018 IEEE International Conference on Acoustics, Speech and Signal Processing (ICASSP) (01.04.2018)
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The role of the long‐range exchange corrections in the description of electron delocalization in aromatic species
Szczepanik, Dariusz W., Solà, Miquel, Andrzejak, Marcin, Pawełek, Barbara, Dominikowska, Justyna, Kukułka, Mercedes, Dyduch, Karol, Krygowski, Tadeusz M., Szatylowicz, Halina
Published in Journal of computational chemistry (05.07.2017)
Published in Journal of computational chemistry (05.07.2017)
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Learning Density Functionals from Noisy Quantum Data
Koridon, Emiel, Frohnert, Felix, Prehn, Eric, van Nieuwenburg, Evert, Tura, Jordi, Polla, Stefano
Year of Publication 04.09.2024
Year of Publication 04.09.2024
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Optical Properties and Light-Induced Charge Transfer in Selected Aromatic C60 Fullerene Derivatives and in Their Bulk Heterojunctions with Poly(3-Hexylthiophene)
Krajewski, Maciej, Piotrowski, Piotr, Mech, Wojciech, Korona, Krzysztof P., Wojtkiewicz, Jacek, Pilch, Marek, Kaim, Andrzej, Drabińska, Aneta, Kamińska, Maria
Published in Materials (05.10.2022)
Published in Materials (05.10.2022)
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Isocyanide π-Hole Interactions Supported by Aurophilic Forces
Smirnov, Andrey S., Kinzhalov, Mikhail A., Gomila, Rosa M., Frontera, Antonio, Bokach, Nadezhda A., Kukushkin, Vadim Yu
Published in Crystals (Basel) (01.08.2023)
Published in Crystals (Basel) (01.08.2023)
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A DFT and TD-DFT Study of Two Hydralazine Derivatives for Organic Solar Cells and Nonlinear Optical Applications
Tamighang, Remi Nkeih, Ajifack, Dodo Lydie, Tasheh, Stanley Numbonui, Nkungli, Nyiang Kennet, Tsapi, Charly Tedjeuguim, Numbonui Ghogomu, Julius
Published in Journal of chemistry (08.12.2023)
Published in Journal of chemistry (08.12.2023)
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Electronic Structures of Radical-Pair-Forming Cofactors in a Heliobacterial Reaction Center
Kim, Yunmi, Alia, A., Kurle-Tucholski, Patrick, Wiebeler, Christian, Matysik, Jörg
Published in Molecules (Basel, Switzerland) (27.02.2024)
Published in Molecules (Basel, Switzerland) (27.02.2024)
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First Principles Investigation of the Effect of Vanadium Doping on Electronic Structure, Magnetic, and Optical Properties of Graphene–Boron Nitride Heterostructure
Shalisho, Berhanu Aymalo, Shanko, Markos Meskele, Hailemariam, Sintayehu Mekonnen
Published in Advances in condensed matter physics (01.01.2025)
Published in Advances in condensed matter physics (01.01.2025)
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Manifesting Epoxide and Hydroxyl Groups in XPS Spectra and Valence Band of Graphene Derivatives
Rabchinskii, Maxim K., Shnitov, Vladimir V., Brzhezinskaya, Maria, Baidakova, Marina V., Stolyarova, Dina Yu, Ryzhkov, Sergey A., Saveliev, Svyatoslav D., Shvidchenko, Alexander V., Nefedov, Denis Yu, Antonenko, Anastasiia O., Pavlov, Sergey V., Kislenko, Vitaliy A., Kislenko, Sergey A., Brunkov, Pavel N.
Published in Nanomaterials (Basel, Switzerland) (21.12.2022)
Published in Nanomaterials (Basel, Switzerland) (21.12.2022)
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Evolution of Irradiation Defects in W and W-Re Systems: A Density Functional Theory and Rate Theory Study
Xin, Tianyuan, Yang, Yiying, Wang, Yuexia, Wu, Lu, Pan, Rongjian, Xu, Qiu, Wu, Xiaoyong
Published in Metals (Basel ) (01.12.2023)
Published in Metals (Basel ) (01.12.2023)
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Eclipsed and Twisted Excimers of Pyrene and 2-Azapyrene: How Nitrogen Substitution Impacts Excimer Emission
Dai, Yasi, Rambaldi, Filippo, Negri, Fabrizia
Published in Molecules (Basel, Switzerland) (01.01.2024)
Published in Molecules (Basel, Switzerland) (01.01.2024)
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