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127 ta ish

Ish: Exploration of hydrogen evolution reaction (HER) by using first row transition metals doped B6 complexes as support materials

  1. Multiwfn: A multifunctional wavefunction analyzer

    Tian Lu, Feiwu Chen

    Maqola2011110 iqtibos
    ABI

  2. VMD: Visual molecular dynamics

    William Humphrey, Andrew Dalke, Klaus Schulten

    Maqola199677 iqtibos
    ABI

  3. 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

    Maqola201057 iqtibos
    ABI

  4. The M06 suite of density functionals for main group thermochemistry, thermochemical kinetics, noncovalent interactions, excited states, and transition elements: two new functionals and systematic testing of four M06-class functionals and 12 other functionals

    Yan Zhao, Donald G. Truhlar

    Maqola200729 iqtibos
    ABI

  5. Toward reliable density functional methods without adjustable parameters: The PBE0 model

    Carlo Adamo, Vincenzo Barone

    Maqola199915 iqtibos
    ABI

  6. Sarlavhasiz

    Boshqa12 iqtibos
    ABI

  7. NCIPLOT: A Program for Plotting Noncovalent Interaction Regions

    Julia Contreras‐García, Erin R. Johnson, Shahar Keinan +4

    Maqola20116 iqtibos
    ABI

  8. Silicon Carbide Based Nanotubes as a Sensing Material for Gaseous H2SiCl2

    Mohsen Doust Mohammadi, Hewa Y. Abdullah, Somnath Bhowmick +1

    Maqola20224 iqtibos
    ABI

  9. Potential applications of the boron cluster compounds

    J. Plešek

    Sharh maqola19923 iqtibos
    ABI

  10. Recent advances in cobalt phosphide-based materials for electrocatalytic water splitting: From catalytic mechanism and synthesis method to optimization design

    Rongrong Deng, Mengwei Guo, Chaowu Wang +1

    Maqola20223 iqtibos
    ABI

  11. Transition‐Metal (Co, Ni, and Fe)‐Based Electrocatalysts for the Water Oxidation Reaction

    Lei Han, Shaojun Dong, Erkang Wang

    Maqola20163 iqtibos
    ABI

  12. High-Temperature Gas Sensor Based on Novel Pt Single Atoms@SnO<sub>2</sub> Nanorods@SiC Nanosheets Multi-heterojunctions

    Lian Sun, Bing Wang, Yingde Wang

    Maqola20203 iqtibos
    ABI

  13. The adsorption of bromochlorodifluoromethane on pristine and Ge-doped silicon carbide nanotube: a PBC-DFT, NBO, and QTAIM study

    Mohsen Doust Mohammadi, Hewa Y. Abdullah

    Maqola20203 iqtibos
    ABI

  14. Clean and Affordable Hydrogen Fuel from Alkaline Water Splitting: Past, Recent Progress, and Future Prospects

    Ziyou Yu, Yu Duan, Xingyu Feng +3

    Sharh maqola20213 iqtibos
    ABI

  15. Directly anchoring non-noble metal single atoms on 1T-TMDs with tip structure for efficient hydrogen evolution

    Wenda Zhou, Zhenzhen Jiang, Mingyue Chen +7

    Maqola20213 iqtibos
    ABI

  16. Theoretical investigation of HER/OER/ORR catalytic activity of single atom-decorated graphyne by DFT and comparative DOS analyses

    Mingming Guo, Mingjuan Ji, Wei Cui

    Maqola20223 iqtibos
    ABI

  17. 2D MXenes: A New Family of Promising Catalysts for the Hydrogen Evolution Reaction

    Guoping Gao, Anthony P. O’Mullane, Aijun Du

    Maqola20162 iqtibos
    ABI

  18. Density Functional Study of Physical and Chemical Properties of Nano Size Boron Clusters: B<i>n</i>(<i>n</i>= 1320)

    Murat Ati̇ş, Cem Ozdosan, Zi̇ya B. Güvenç

    Maqola20092 iqtibos
    ABI

  19. A correlation study of boron dimers and trimers

    I. A. Howard, Asok Ray

    Maqola19972 iqtibos
    ABI

  20. Proper basis set for quantum mechanical studies of potential energy surfaces of carbohydrates

    Gábor I. Csonka

    Maqola20022 iqtibos
    ABI

  21. High-Temperature Cubic Boron Nitride P-N Junction Diode Made at High Pressure

    Osamu Mishima, Junzo Tanaka, Shinobu Yamaoka +1

    Maqola19872 iqtibos
    ABI

  22. Systematic ab initio investigation of bare boron clusters:mDetermination of the geometryand electronic structures of<mml:math xmlns:mml="http://www.w3.org/1998/Math/MathML" display="inline"><mml:mrow><mml:msub><mml:mrow><mml:mi mathvariant="normal">B</mml:mi></mml:mrow><mml:mrow><mml:mi mathvariant="normal">n</mml:mi></mml:mrow></mml:msub></mml:mrow></mml:math>(n=2–14)

    Ihsan Boustani

    Maqola19972 iqtibos
    ABI

  23. Structure and energetic of B<sub><i>n</i></sub> (<i>n</i> = 2–12) clusters: Electronic structure calculations

    Murat Ati̇ş, Cem Özdoğan, Zi̇ya B. Güvenç

    Maqola20062 iqtibos
    ABI

  24. Graphitic carbon nitride supported single-atom catalysts for efficient oxygen evolution reaction

    Xiyu Li, Peng Cui, Wenhui Zhong +4

    Maqola20162 iqtibos
    ABI

  25. Os/Si nanocomposites as excellent hydrogen evolution electrocatalysts with thermodynamically more favorable hydrogen adsorption free energy than platinum

    Yafei Cheng, Xing Fan, Fan Liao +7

    Maqola20172 iqtibos
    ABI