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    Hydrogen bond interactions of coumarin-153 in molecular solvents: molecular dynamics and principal component analysis by Goloviznina, Kateryna, Dudariev, Dmytro, Miannay, François-Alexandre,  Kalugin, Oleg, Koverga, Volodymyr, Takamuku, Toshiyuki, Vitale, Raffaele, Idrissi, Abdenacer

    Published 2024-10-01
    “…Hydrogen bond interactions significantly affect the coumarin-153’s (C153) photophysics, including its ability to act as a donor of weak hydrogen bonds via its 14 C–H bonds and as an acceptor via its O atoms in the ester and the carbonyl groups, as well as via its F atom in the trifluoromethyl group. …”
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  13. 333

    APPLYING THE GENETIC ALGORITHM AND QUANTUM CHEMICAL CALCULATIONS TO STUDY THE STRUCTURE OF THE Sc2B6 CLUSTER AND ITS CO ADSORPTION by Minh Thao Nguyen, Tho Thanh Bui, Trung Cang Phan, Sy Linh Ho

    Published 2024-09-01
    “…The second most stable structure has the Cs point group symmetry and can be formed by substituting a Sc atom for a B atom in the ring and a B atom for Sc in one of the apexes. …”
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  14. 334

    Description of Weak Halogen Bonding Using Various Levels of Symmetry-Adapted Perturbation Theory Combined with Effective Core Potentials by Piotr Matczak

    Published 2017-01-01
    “…The present work starts with providing a description of the halogen bonding (XB) interaction between the halogen atom of MH3X (where M = C–Pb and X = I, At) and the N atom of HCN. …”
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  15. 335

    The properties of fluorine-doped graphene-based intermediate band solar cell materials by Lingyun Sun

    Published 2025-02-01
    “…The impact of carbon atom concentration to the band structure of intermediate band material which made of one fluorine atom doped graphene are researched by first-principles calculations. …”
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  16. 336

    Ab Initio Study of the Energetics, Electronic Properties, and Chlorine Migration Behavior of B2-FeAl (110) Surface by Microalloying by Weiqian Chen, Peiqing La, Ruojiao Yin, Lei Wan, Yong Du, Yibing Zheng

    Published 2024-12-01
    “…Our results show that the Ni atom preferentially occupies the position of the Fe atom, while the Mo and Ti atoms preferentially replace the Al atom in the supercell. …”
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  17. 337

    Densely populated macrocyclic dicobalt sites in ladder polymers for low-overpotential oxygen reduction catalysis by Zhen Zhang, Zhenyu Xing, Xianglin Luo, Chong Cheng, Xikui Liu

    Published 2025-01-01
    “…Abstract Dual-atom catalysts featuring synergetic dinuclear active sites, have the potential of breaking the linear scaling relationship of the well-established single-atom catalysts for oxygen reduction reaction; however, the design of dual-atom catalysts with rationalized local microenvironment for high activity and selectivity remains a great challenge. …”
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  18. 338

    A Quantum Mermin-Wagner Theorem for a Generalized Hubbard Model by Mark Kelbert, Yurii Suhov

    Published 2013-01-01
    “…(Physically, vertex i represents a heavy “atom” or “ion” that does not move but attracts a number of “light” particles.) …”
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  19. 339

    Adsorption of Water Molecule in Graphene/MoS2 Heterostructure with Vacancy Defects in Mo Sites by Hari Krishna Neupane, Narayan Prasad Adhikari

    Published 2022-01-01
    “…We consider vacancy defects in different Mo sites such as centre-1Mo atom vacancy defect (system-IIa), left-1Mo atom vacancy defect (system-IIb), and 2Mo atom vacancy defects (system-IIc). …”
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  20. 340

    A review of metal catalysts for lithium-sulfur battery applications by Shuai Li

    Published 2025-01-01
    “…Metal single atom catalysts have catalytic active sites that are shaped like a single metal atom. …”
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