Výsledky vyhledávání - "BOLDYREV, ALEXANDER"

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Two-dimensional bimetal-embedded expanded phthalocyanine monolayers: a class of multifunctional materials with fascinating properties

Autor: Long, De-Bing, Tkachenko, Nikolay V., Feng, Qingqing, Li, Xingxing, Boldyrev, Alexander I., Yang, Jinlong, Yang, Li-Ming

The expanded phthalocyanine (EPc) single-layer sheets with double transition metals (labeled as TM2EPc, TM = Sc-Zn) are predicted to be a new class of two-dimensional (2D) metal-organic materials with a series of favorable functional properties by me

Externí odkaz: http://arxiv.org/abs/2307.05237

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Quantum Davidson Algorithm for Excited States

Autor: Tkachenko, Nikolay V., Cincio, Lukasz, Boldyrev, Alexander I., Tretiak, Sergei, Dub, Pavel A., Zhang, Yu

Excited state properties play a pivotal role in various chemical and physical phenomena, such as charge separation and light emission. However, the primary focus of most existing quantum algorithms has been the ground state, as seen in quantum phase

Externí odkaz: http://arxiv.org/abs/2204.10741

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Novel Strongly Correlated Europium Superhydrides

Autor: Semenok, Dmitrii V., Zhou, Di, Kvashnin, Alexander G., Huang, Xiaoli, Galasso, Michele, Kruglov, Ivan A., Ivanova, Anna G., Gavrilyuk, Alexander G., Chen, Wuhao, Tkachenko, Nikolay V., Boldyrev, Alexander I., Troyan, Ivan, Oganov, Artem R., Cui, Tian

Publikováno v: J. Phys. Chem. Lett. 2021, 12, XXX, 32-40

We conducted a joint experimental-theoretical investigation of the high-pressure chemistry of europium polyhydrides at pressures of 86-130 GPa. We discovered several novel magnetic Eu superhydrides stabilized by anharmonic effects: cubic $EuH_{9}$, h

Externí odkaz: http://arxiv.org/abs/2012.05595

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