Suggested Topics within your search.
Showing 1 - 20 results of 37 for search '"PBE"', query time: 2.36s Refine Results
  1. 1
    Evaluation of 13C NMR spectra of cyclopropenyl and cyclopropyl acetylenes by theoretical calculations
    by Ananikov Valentine
    Published 2004-03-01
    Subjects: “...pbe1pbe...”
    Get full text
    Article
  2. 2
    A DFT Study of the Components of a Hf/HfO<sub>2</sub>/TiN three-layer stack
    Subjects: “...PBE...”
    Get full text
    Article
  3. 3
    Synthesis, spectroscopic and computational investigation of bis (3-methoxyphenylthio) ethyl) naphthalene
    Subjects: “...pbe1pbe...”
    Get full text
    Article
  4. 4
    THEORETICAL STUDY OF THE ADSORPTION OF PROPIONIC ACID OVER Cu<sub>15</sub AND Pd<sub>15</sub> CLUSTERS
    Subjects: “...quantum-chemical modeling, dft/pbe, cu cluster, pd cluster...”
    Get full text
    Article
  5. 5
    Hybrid functional calculations of a Te antisite in bulk CdTe
    by Árdal, Kristinn Björgvin
    Published 2013
    Subjects: “...PBE...”
    Get full text
    Others
  6. 6
    QUANTUM CHEMICAL MODELLING OF SYN-ANTI ISOMERIZATION IN SUBSTITUTED ALLYL-NICKEL COMPLEXES
    by F. O. Danilov, R. S. Shamsiev
    Published 2013-10-01
    Subjects: “...syn-anti isomerization, allylnickel complexes, density functional theory, dft-pbe....”
    Get full text
    Article
  7. 7
    DFT investigations of the ground and excited state geometries of the benzothiazine and benzisothiazol based anticancer drugs
    by Ahmad Irfan, Abdullah G. Al-Sehemi
    Published 2015-05-01
    Subjects: “...PBE0...”
    Get full text
    Article
  8. 8
    Phase transition and thermoelectric properties of cubic KNbO3 under pressure: DFT approach
    Subjects: “...PBE+GGA...”
    Get full text
    Article
  9. 9
    Étude de l’ionisation et de la fragmentation de bases de l’ADN-ARN par la théorie de la fonctionnelle de la densité
    by Sadr-Arani, Leila
    Published 2014
    Subjects: “...PBE...”
    Get full text
  10. 10
    Scale-up of Emulsion Polymerization Process : impact of changing characteristic times
    by Ariafar, Solmaz
    Published 2016
    Subjects: “...PBE...”
    Get full text
  11. 11
    Ab initio study of solid CeIn3 at high pressures
    by M. Ilkhani, M. R. Abolhasani, S. Jalali Asadabadi
    Published 2008-06-01
    Subjects: “...PBE-GGA...”
    Get full text
    Article
  12. 12
    Effect of Al<sub>2</sub>O<sub>3</sub> support on the activation parameters of the C–C bond catalytic cleavage in propanoic acid
    by R. S. Shamsiev, I. E. Sokolov, V. R. Flid
    Published 2014-12-01
    Subjects: “...dft, pbe, с-с bond activation, propanoic acid, pd clusters, deoxygenation of carboxylic acids....”
    Get full text
    Article
  13. 13
    Prediction of Chloride Penetration Depth Rate and Diffusion Coefficient Rate of Concrete from Curing Condition Variations due to Climate Change Effect
    Subjects: “...performance based evaluation (PBE)...”
    Get full text
    Article
  14. 14
    Impacto pedagógico: relaciones entre la autoestima profesional y la formación permanente del profesorado en Chile
    by Christian Miranda Jaña
    Published 2005-11-01
    Subjects: “...Programa de Becas en el Exterior (PBE)...”
    Get full text
    Article
  15. 15
    The first transition metal iodato peroxido complex: the synthesis, vibrational spectra and crystal structure from powder diffraction data of K3[V2O2(O2)4(IO3)]·H2O
    Subjects: “...pbe0...”
    Get full text
    Article
  16. 16
    Ligand-Modified Boron-Doped Diamond Surface: DFT Insights into the Electronic Properties of Biofunctionalization
    Subjects: “...PBE...”
    Get full text
    Article
  17. 17
    Quantum-mechanical Ab-initio Calculations of the Properties of Wurtzite ZnO and its Native Oxygen Point Defects.
    by Lamichhane, Aneer
    Published 2018
    Subjects: “...GGA-PBE...”
    Get full text
  18. 18
    Assessing the quantum mechanical level of theory for prediction of UV/Visible absorption spectra of some aminoazobenzene dyes
    by Asif Mahmood, Salah Ud-Din Khan, Fazal ur Rehman
    Published 2015-07-01
    Subjects: “...PBE0...”
    Get full text
    Article
  19. 19
    Symmetry and models of single-walled TiO2 nanotubes with rectangular morphology
    Subjects: “...hybrid hf-dft pbe0 calculations...”
    Get full text
    Article
  20. 20
    Investigation of the geometry and electronic structure of endohedral complexes Pd<sub>n</sub>@C<sub>60</sub>, n=1,…,4, by quantum chemistry methods
    Subjects: “...dft/pbe method...”
    Get full text
    Article
Search Tools: Get RSS Feed — Email this Search