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Khaled Azizi

Associate Professor

Khaled Azizi

Sciences / Chemistry

Articles Faculty

Journal Papers

  1. "DFT study of charge-controlled mechanism of water molecule dissociation on vacancy defected boron nitride nanosheets"

    JOURNAL OF MOLECULAR GRAPHICS & MODELLING، 1397
  2. "Insight into 1:1 complexes of H2O with NF3 and CF2Cl2: a quantum chemical approach"

    JOURNAL OF CHEMICAL SCIENCES، 1397
  3. "Theoretical study of adsorption of ethanol and acetone molecules by perfect and defected h-BN nanosheet"

    SUPERLATTICES AND MICROSTRUCTURES، 1397
  4. "Investigation of benzodiazepines (BZDs) in a DPPC lipid bilayer: Insights from molecular dynamics simulation and DFT calculations"

    JOURNAL OF MOLECULAR GRAPHICS & MODELLING، 1397
  5. "Theoretical insight into a feasible strategy of capturing, storing and releasing toxic HCN at the surface of doped BN-sheets by charge modulation"

    Applied Surface Science، 1397
  6. "Copper–birhodanine complex immobilized on Fe3O4 nanoparticles: DFT studies and heterogeneous catalytic applications in the synthesis of propargylamines in aqueous medium"

    APPLIED ORGANOMETALLIC CHEMISTRY، 1396
  7. "Adsorption and growth of palladium clusters on graphdiyne"

    PHYSICAL CHEMISTRY CHEMICAL PHYSICS، 1395
  8. "E®ect of phenolic radicals on the geometry and electronic structure of DNA base pairs: computational study"

    INTERNATIONAL JOURNAL OF MODERN PHYSICS C، 1394
  9. "Effect of phenolic radicals on the geometry and electronic structure of DNA base pairs: computational study"

    INTERNATIONAL JOURNAL OF MODERN PHYSICS C، 1394
  10. "The partition and transport behavior of cytotoxic ionic liquids (ILs) through the DPPC bilayer: Insights from molecular dynamics simulation"

    MOLECULAR MEMBRANE BIOLOGY، 1394
  11. "A new strategy for hydrogen storage using BNNS: simultaneous effects of doping and charge modulation"

    RSC advances، 1394
  12. "Charge-controlled switchable methane adsorption on heteroatom-doped BNNSs"

    RSC advances، 1393
  13. "Molecular dynamics simulations of Oxprenolol and Propranolol in aDPPC lipid bilayer"

    JOURNAL OF MOLECULAR GRAPHICS & MODELLING، 1393
  14. "Methane storage on aluminum-doped single wall BNNTs"

    Applied Surface Science، 1392
  15. "Computational study of Al- or P-doped single-walled carbon nanotubes as NH3 and NO2 sensors"

    Applied Surface Science، 1391
  16. "Ab initio study of 1:1 complexes of nitrogen trifluoride with nitrous oxide and carbon dioxide in vacuo"

    JOURNAL OF CHEMICAL SCIENCES، 1391
  17. "A DFT study on the interaction between adsorbed silver on C60 and disulfide bond"

    JOURNAL OF MOLECULAR GRAPHICS & MODELLING، 1390
  18. "Density functional theory study of carbon monoxide adsorption on the inside and outside of the armchair single-walled carbon nanotubes"

    CURRENT APPLIED PHYSICS، 1388
  19. "The Heat of Vaporization and Nanocavity Formation"

    Journal of the Iranian Chemical Society، 1387
  20. "DFT-based QSAR study of alkanols and alkanthiols using the conductor-like polarizable continuum model (CPCM)"

    JOURNAL OF MOLECULAR MODELING، 1387
  21. "The Heat of Vaporization and Hard Sphere Diameters From Cavity Formation Energies"

    JOURNAL OF MOLECULAR STRUCTURE، 1381
  22. "The effect of temperature on the Lennard–Jones (6–12) pair potential function"

    JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM، 1380

Conference Papers

  1. "Adsorption and Growth of Palladium Clusters on Graphdiyne"

    The 8th International Conference on Theory of Atomic & Molecular Clusters، 1396
  2. "Simulation of Clonazepam and Diazepam in DPPC membrane: Investigation of the movement"

    بیستمین کنفرانس شیمی فیزیک ایران، 1396
  3. "Al-doped BNNS: A Promising Material for H2S Adsorption"

    Sixth Theoretical and Computational Chemistry Workshop TCCW 2017، 1395
  4. "Theoretical Study on the Competition between Hydrogen and Lithium Bonding versus Halogen Bonding in Pyridine(N)…XCN…(LiOH) Complexes (X = Cl, Br)"

    هفدهمین کنفرانس شیمی فیزیک ایران، 1393
  5. "Theoretical Evaluation of the Complexes of NF3 with H2O in Gas Phase"

    هفدهمین کنفرانس شیمی فیزیک ایران، 1393
  6. "Insight into the Complexes Formed between CF2Cl2 and HCX (X=N and P): A Computational Study"

    هفدهمین کنفرانس شیمی فیزیک ایران، 1393
  7. "Conformational Analysis and Intramolecular Bond Strength of Complexes of C6H5NH+ with AT Set: A Quantum Chemical Investigation"

    هفدهمین کنفرانس شیمی فیزیک ایران، 1393
  8. "Quantum Chemistry Aspects of Complexes of C6H5NH2 with GC Set from DFT Point of View"

    هفدهمین کنفرانس شیمی فیزیک ایران، 1393
  9. "Cooperativity between Halogen Bonding and Lithium Bonding in Pyridine(N)…ClCN…LiOH Complex: Investigation of Substituent Effects"

    هفدهمین کنفرانس شیمی فیزیک ایران، 1393
  10. "Amino-functionalized single-walled carbon nanotubes as a novel adsorbent for aqueous heavy metals removal: DFT study"

    شانزدهمین کنفرانس شیمی فیزیک ایران، 1392
  11. "The interaction between disulfide bond and transition metals, A DFT study"

    شانزدهمین کنفرانس شیمی فیزیک ایران، 1392
  12. "A Computational Study on the Effects of Size and Chirality on the Electronic and Structural Properties of BP Nanotubes"

    شانزدهمین کنفرانس شیمی فیزیک ایران، 1392
  13. "First principal study on the adsorption of Cu, Mo, Y and Zr on the outer surface of fullerene C60"

    شانزدهمین کنفرانس شیمی فیزیک ایران، 1392
  14. "First- principal study of hydrogen storage on AgC60"

    شانزدهمین کنفرانس شیمی فیزیک ایران، 1392
  15. "An ab initio study on the adsorption of CH4 on Al-doped single wall boronnitride nanotubes"

    شانزدهمین کنفرانس شیمی فیزیک ایران، 1392
  16. "Theoretical investigation on the structural and electronic properties of phosphorus and sulfur doped single walled boron nitride nanotubes and the adsorption process of carbon monoxide on the sulfur doped single walled boron nitride nanotubes"

    شانزدهمین کنگره شیمی ایران، 1392
  17. "Theoretical study of structural and electronic properties of single walled pure Silicon and Boron-Silicon nanotubes"

    پانزدهمین کنفرانس شیمی فیزیک ایران، 1391
  18. "Ab initio study on the stability and reactivity of DNA base pairs"

    14th Iranian Physical Chemistry Seminar، 1389
  19. "A DFT Study on the Interaction Between Hydroxyl and Phenyl radicals with DNA Base Pairs"

    14th Iranian Physical Chemistry Seminar، 1389
  20. "A theoretical investigation on the adsorption of H2, N2 , CO and CH4 gases on single wall silicon nanotubes"

    14th Iranian Physical Chemistry Seminar، 1389
  21. "A DFT study on the adsorption of O2, N2, CO and CH4 on Single Wall Aluminium Phosphide nanotubes"

    14th Iranian Physical Chemistry Seminar، 1389
  22. "Density Functional Theory Study of the Effects of Diameter and Orientation on the Adsorption of Methane and Tetrafluoromethane on the Zigzag Single-Walled Carbon Nanotubes"

    12thIran. Physical Chem. Seminar، 1388
  23. "Density Functional Study of the Effect of Diameter and Chirality on the Electronic Properties of Pure Single Walled Carbon Nanotubes."

    دومین کنفرانس بین المللی نانوفناوری و نانوتکنولوژی، 1387
  24. "Density Functional Theory Study of the Effects of Diameter and Orientation on the Adsorption of Carbon Monoxide on the Zigzag Single-Walled Carbon Nanotubes"

    دومین کنفرانس بین المللی نانوفناوری و نانوتکنولوژی، 1387
  25. "Density Functional Theory Study of Adsorptions of Carbon Monoxide on the Inside and Outside of the Armchair Single-Walled Carbon Nanotubes"

    11th Iranian Physical Chemistry Seminar، 1387
  26. "DFT-Based QSAR Study of n-Alkanols and Fluorinated Alkanols"

    11th Iranian Physical Chemistry Seminar، 1387
  27. "Density functional study of the adsorptions of carbon monoxide on the inside and outside of single wall carbon nanotubes"

    11th Iranian Physical Chemistry Seminar، 1387
  28. "Application of HF and DFT Methods in QSAR Study of Thiazolidin Derivatives"

    The 10th Iranian Physical Chemistry Seminar، 1386
  29. "Estimation of the Free Energy of Cavity Formation in Liquids by Using Hard-Like Effective Pair Correlation Function."

    The 10th Iranian Physical Chemistry Seminar، 1386
  30. "Theoretical Study of Hydrogen Adsorption on Silver Decorated Nanostructures"

    همایش به مناسبت هفته پژوهش، 1384
  31. "Evaluation of the Thermodynamic Properties of Cavity Formation."

    8th Iranain Physical Chemistry Seminar، 1384
  32. "Heat of Vaporization Expression with Respect to Cavity Formation Energy and Molecular Hard-Core Diameter"

    هفتمین سمینار شیمی فیزیک ایران، 1383
  33. "Free Energy of Cavity Formation in Real Fluids"

    هفتمین سمینار شیمی فیزیک ایران، 1383
  34. "The effect of temperature on the Lennard-Jones (6-12) pair potential function."

    World and 9th Asian Chemical Congress (WCC IUPAC)، 1380