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Ish: Enhancing CO2 adsorption capacity of C60 fullerene through boron doping and lithium decoration: A DFT study

  1. Generalized Gradient Approximation Made Simple

    John P. Perdew, Kieron Burke, Matthias Ernzerhof

    Maqola1996196 iqtibos
    ABI

  2. A consistent and accurate<i>ab initio</i>parametrization of density functional dispersion correction (DFT-D) for the 94 elements H-Pu

    Stefan Grimme, Jens Antony, Stephan Ehrlich +1

    Maqola201076 iqtibos
    ABI

  3. From molecules to solids with the DMol3 approach

    B. Delley

    Maqola200012 iqtibos
    ABI

  4. Carbon Dioxide Emissions, Capture, Storage and Utilization: Review of Materials, Processes and Technologies

    Turgut M. Gür

    Maqola202111 iqtibos
    ABI

  5. The electrostatic potential: an overview

    Jane S. Murray, Peter Politzer

    Maqola20115 iqtibos
    ABI

  6. The QTAIM Perspective of Chemical Bonding

    Paul Lode Albert Popelier

    Boshqa20145 iqtibos
    ABI

  7. From Dimer to Crystal: Calculating the Cohesive Energy of Rare Gas Solids

    Arthur M. Halpern

    Maqola20124 iqtibos
    ABI

  8. Boron doped g-C3N4 porous nanosheets to increase electron-hole pair generation for excellent photocatalytic H2 production and CO2 reduction

    Zia Ur Rehman, Muhammad Musavir Bilal, Sajid Ur Rehman +6

    Maqola20244 iqtibos
    ABI

  9. Inhibition of inflammation by berberine: Molecular mechanism and network pharmacology analysis

    Kaijun Wang, Jie Yin, Jiayi Chen +3

    Maqola20243 iqtibos
    ABI

  10. Density Functional Theory Study of the Interaction of Hydrogen with Li<sub>6</sub>C<sub>60</sub>

    Qian Wang, Puru Jena

    Maqola20123 iqtibos
    ABI

  11. Decoration of doped C 60 fullerene with alkali metals: Prototype nanomaterial with enhanced binding energy toward hydrogen

    Akbar Omidvar, Afshan Mohajeri

    Maqola20173 iqtibos
    ABI

  12. Light metal decorated graphene-like Si2BN monolayers as hydrogen storage media: A DFT investigation

    Minming Jiang, Jiang Xu, Paul Munroe +2

    Maqola20233 iqtibos
    ABI

  13. Hydrogen storage analysis of fullerene and defective fullerenes: The first experimental study

    Mehmet Doğan, Mehmet Yaşar Kalafat, Berna Koçer Kızılduman +4

    Maqola20253 iqtibos
    ABI

  14. Enhanced CO2 photocatalytic reduction on alkali-decorated graphitic carbon nitride

    Zhuxing Sun, Julia Fischer, Qian Li +7

    Maqola20172 iqtibos
    ABI

  15. MWCNT Decorated Rich N-Doped Porous Carbon with Tunable Porosity for CO2 Capture

    Yuanjie Xiong, Yuan Wang, Housheng Jiang +1

    MaqolaOchiq kirish20212 iqtibos
    ABI

  16. Update of the AIM2000‐Program for atoms in molecules

    Friedrich Biegler‐König, Jens Schönbohm

    Maqola20022 iqtibos
    ABI

  17. Anomalous Role of Carbon in Pd‐Catalyzed Selective Hydrogenation

    Peng Zhai, Divakar R. Aireddy, Mark B. Berko +6

    Maqola20242 iqtibos
    ABI

  18. Shaping of MIL-53-Al and MIL-101 MOF for CO2/CH4, CO2/N2 and CH4/N2 separation

    Narendra Singh, Suman Dalakoti, Anjali Sharma +5

    Maqola20242 iqtibos
    ABI

  19. Quantitative analysis of molecular surfaces: areas, volumes, electrostatic potentials and average local ionization energies

    Felipe A. Bulat, Alejandro Toro‐Labbé, Tore Brinck +2

    Maqola20102 iqtibos
    ABI

  20. A first-principles study on the adsorption behaviour of methanol and ethanol over C<sub>59</sub>B heterofullerene

    Mehdi D. Esrafili, Nafiseh Mohammadirad

    Maqola20172 iqtibos
    ABI

  21. Carbon dioxide capture with zeotype materials

    Donglong Fu, Mark E. Davis

    Sharh maqola20222 iqtibos
    ABI

  22. Molecular electrostatic potentials and noncovalent interactions

    Jane S. Murray, Peter Politzer

    Maqola20172 iqtibos
    ABI

  23. Ca-decorated novel boron sheet: A potential hydrogen storage medium

    Jianchuan Wang, Yong Du, Lixian Sun

    Maqola20162 iqtibos
    ABI

  24. Ca coated B40 fullerene: A promising material for CO2 storage and separation

    Mehdi D. Esrafili, Parisasadat Mousavian

    Maqola20212 iqtibos
    ABI

  25. A computational study of CH4 storage on Sc functionalized C48B12 heterofullerene

    Parisasadat Mousavian, Mehdi D. Esrafili, Jaber Jahanbin Sardroodi

    Maqola20222 iqtibos
    ABI