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  1. Psi4 1.1: An Open-Source Electronic Structure Program Emphasizing Automation, Advanced Libraries, and Interoperability

    Online Contents | 2017

  2. Quantum modeling of the reaction between ozone and hydrogen cyanide

    Said, Kahina Sidi | Online Contents | 2017

  3. Combined experimental and theoretical studies on molecular structures, spectroscopy of 4-(3-(2-amino-3,5-dibromophenyl)-1-(benzoyl)-4,5-dihydro-1H-pyrazol-5-yl)benzonitriles through NBO, FT-IR, HOMO-LUMO and NLO analyzes

    Bharathi, R | Online Contents | 2017

  4. Experimental (FT-IR, Laser-Raman and NMR) and theoretical spectroscopic analysis of 3-[(N-methylanilino)methyl]-5-(thiophen-2-yl)-1,3,4-oxadiazole-2(3H)-thione

    Sert, Yusuf | Online Contents | 2017

  5. Calculation of global and local reactivity descriptors of carbodiimides, a DFT study

    Ramirez-Balderrama, Kathy | Online Contents | 2017

  6. Assessing accuracy of exchange-correlation functionals for electron affinities

    Pustuła, Katarzyna | Online Contents | 2017

  7. Prediction of the maximum nonseizure load of lubricant additives

    Yu, Xinliang | Online Contents | 2017

  8. Theoretical investigation on ESIPT mechanism for a novel Sal-3,4-benzophen system

    Lv, Jian | Online Contents | 2017

  9. Development of homogeneous/heterogeneous reaction in flow based through non-Darcy Forchheimer medium

    Hayat, Tasawar | Online Contents | 2017

  10. Quantum chemistry study on the oxidation of NO catalyzed by ZSM5 supported Mn/Co–Al/Ce

    Wen, Zhengcheng | Online Contents | 2017

  11. Structure, vibrations and relative stability of 1-methylcyclobutene and methylenecyclobutane tautomers using DFT and CCSD methods

    Alomari, Mohammed I | Online Contents | 2017

  12. Pathways of NO adsorption on Si(100)2×1 by van der Waals corrected DFT

    Carbone, Marilena | Online Contents | 2017

  13. Fitting potential energy surfaces to sum-of-products form with neural networks using exponential neurons

    Brown, Alex | Online Contents | 2017

  14. Molecular dynamics simulations for CL-20/TNT co-crystal based polymer-bonded explosives

    Cao, Qiang | Online Contents | 2017

  15. Quantitative structure–activity relationships study of potent pyridinone scaffold derivatives as HIV-1 integrase inhibitors with therapeutic applications

    Barzegar, Abolfazl | Online Contents | 2017

  16. Descriptor selection based on variable stability for predicting inhibitor activity

    Chen, Jing | Online Contents | 2017

  17. Theoretical investigation of the adsorption behaviors of CO and CO2 molecules on the nitrogen-doped TiO2 anatase nanoparticles: Insights from DFT computations

    Abbasi, Amirali | Online Contents | 2017

  18. α-Amino Thiophene on Si(100)2 × 1: Adsorption and transition states investigated by van der Waals corrected DFT and CI-NEB

    Carbone, Marilena | Online Contents | 2017

  19. Noncovalent interactions in 1:1 complexes of nitrogen trifluoride and nitroxyl

    Hosseinian, A | Online Contents | 2017

  20. Theoretical investigation and molecular docking approach on the antioxidant activity of Schiff bases and their tautomers

    Ardjani, Ahmed Taki Eddine | Online Contents | 2017

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