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Khaled Azizi
Update: 2025-09-23

Khaled Azizi

Faculty of Science / Department of Chemistry

Journal Paper

  1. "Insight into 1:1 complexes of H2O with NF3 and CF2Cl2: a quantum chemical approach"
    Khaled Azizi, Abdolvahab Seif, Nazila Abdi, Moein Goodarzi, Alimorad Rashidi
    JOURNAL OF CHEMICAL SCIENCES, 2020
  2. "Theoretical study of adsorption of ethanol and acetone molecules by perfect and defected h-BN nanosheet"
    Khaled Azizi, Reyhan Omidirad
    SUPERLATTICES AND MICROSTRUCTURES, 2020
  3. "Theoretical insight into a feasible strategy of capturing, storing and releasing toxic HCN at the surface of doped BN-sheets by charge modulation"
    Khaled Azizi, Abdolvahab Seif, Alimorad Rashidi, steve scheiner, tapas kar
    Applied Surface Science, 2019
  4. "DFT study of charge-controlled mechanism of water molecule dissociation on vacancy defected boron nitride nanosheets"
    Khaled Azizi, Reyhan Omidirad
    JOURNAL OF MOLECULAR GRAPHICS & MODELLING, 2019
  5. "Investigation of benzodiazepines (BZDs) in a DPPC lipid bilayer: Insights from molecular dynamics simulation and DFT calculations"
    Khaled Azizi, Mokhtar Ganjali Koli
    JOURNAL OF MOLECULAR GRAPHICS & MODELLING, 2019
  6. "Copper–birhodanine complex immobilized on Fe3O4 nanoparticles: DFT studies and heterogeneous catalytic applications in the synthesis of propargylamines in aqueous medium"
    Kamal amani, Khaled Azizi, manochehr Rezaei
    APPLIED ORGANOMETALLIC CHEMISTRY, 2018
  7. "Adsorption and growth of palladium clusters on graphdiyne"
    Khaled Azizi, Abdolvahab Seif, M. L. Lopez, A. Granja-DelRío, Julio A. Alonso
    PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 2017
  8. "Molecular dynamics simulations of Oxprenolol and Propranolol in aDPPC lipid bilayer"
    Khaled Azizi, Mokhtar Ganjali Koli
    JOURNAL OF MOLECULAR GRAPHICS & MODELLING, 2016
  9. "The partition and transport behavior of cytotoxic ionic liquids (ILs) through the DPPC bilayer: Insights from molecular dynamics simulation"
    Khaled Azizi, Mokhtar Ganjali Koli
    MOLECULAR MEMBRANE BIOLOGY, 2016
  10. "Effect of phenolic radicals on the geometry and electronic structure of DNA base pairs: computational study"
    Jamil Bahrami, Khaled Azizi, Mohammad Zarei, Abdolvahab Seif, Mohanna Zarei
    INTERNATIONAL JOURNAL OF MODERN PHYSICS C, 2016
  11. "A new strategy for hydrogen storage using BNNS: simultaneous effects of doping and charge modulation"
    Khaled Azizi, Abdolvahab Seif
    RSC advances, 2016
  12. "Charge-controlled switchable methane adsorption on heteroatom-doped BNNSs"
    Khaled Azizi, Abdolvahab Seif
    RSC advances, 2016
  13. "Methane storage on aluminum-doped single wall BNNTs"
    Khaled Azizi, Kobra Salabat, Abdolvahab Seif
    Applied Surface Science, 2014
  14. "Ab initio study of 1:1 complexes of nitrogen trifluoride with nitrous oxide and carbon dioxide in vacuo"
    Khaled Azizi, Abdolvahab Seif, Moein Goodarzi, Ramin Bagherzadeh
    JOURNAL OF CHEMICAL SCIENCES, 2013
  15. "Computational study of Al- or P-doped single-walled carbon nanotubes as NH3 and NO2 sensors"
    Khaled Azizi, Mohammad KarimPanah
    Applied Surface Science, 2013
  16. "A DFT study on the interaction between adsorbed silver on C60 and disulfide bond"
    Khaled Azizi, Ali SohrabiNiya
    JOURNAL OF MOLECULAR GRAPHICS & MODELLING, 2012
  17. "Density functional theory study of carbon monoxide adsorption on the inside and outside of the armchair single-walled carbon nanotubes"
    Khaled Azizi, Shariyar Bahrami far, Seyed Majid Hashemianzadeh
    CURRENT APPLIED PHYSICS, 2011
  18. "The Heat of Vaporization and Nanocavity Formation"
    Khaled Azizi, Asadollah Nasehzadeh
    Journal of the Iranian Chemical Society, 2009
  19. "DFT-based QSAR study of alkanols and alkanthiols using the conductor-like polarizable continuum model (CPCM)"
    Khaled Azizi, Maryam Kaykhae, Mohammad ali Safarpoor, Ahmad Reza Mahdipour
    JOURNAL OF MOLECULAR MODELING, 2009
  20. "The Heat of Vaporization and Hard Sphere Diameters From Cavity Formation Energies"
    Khaled Azizi, Asadollah Nasehzadeh
    JOURNAL OF MOLECULAR STRUCTURE, 2003
  21. "The effect of temperature on the Lennard–Jones (6–12) pair potential function"
    Khaled Azizi, M. Mohseni, Asadollah Nasehzadeh
    JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM, 2002

Conference Paper

  1. "Adsorption and Growth of Palladium Clusters on Graphdiyne"
    Khaled Azizi, Abdolvahab Seif, M. L. Lopez, A. Granja-DelRío, Julio A. Alonso
    The 8th International Conference on Theory of Atomic & Molecular Clusters, 2017
  2. "Simulation of Clonazepam and Diazepam in DPPC membrane: Investigation of the movement"
    Khaled Azizi, Mokhtar Ganjali Koli
    20th Iranian Physical Chemistry Conference, 2017
  3. "Al-doped BNNS: A Promising Material for H2S Adsorption"
    Khaled Azizi, Abdolvahab Seif
    Sixth Theoretical and Computational Chemistry Workshop TCCW 2017, 2017
  4. "Quantum Chemistry Aspects of Complexes of C6H5NH2 with GC Set from DFT Point of View"
    Khaled Azizi, Maryam Malmir, Abdolvahab Seif
    17th Iranian Physical Chemistry Conference, 2014
  5. "Conformational Analysis and Intramolecular Bond Strength of Complexes of C6H5NH+ with AT Set: A Quantum Chemical Investigation"
    Khaled Azizi, Maryam Malmir, Abdolvahab Seif
    17th Iranian Physical Chemistry Conference, 2014
  6. "Theoretical Evaluation of the Complexes of NF3 with H2O in Gas Phase"
    Khaled Azizi, Abdolvahab Seif, Nazila Abdi
    17th Iranian Physical Chemistry Conference, 2014
  7. "Insight into the Complexes Formed between CF2Cl2 and HCX (X=N and P): A Computational Study"
    Khaled Azizi, Abdolvahab Seif, Nazila Abdi
    17th Iranian Physical Chemistry Conference, 2014
  8. "Cooperativity between Halogen Bonding and Lithium Bonding in Pyridine(N)…ClCN…LiOH Complex: Investigation of Substituent Effects"
    Khaled Azizi, Abdolvahab Seif, Khadijeh Sabzitoomaraghaj
    17th Iranian Physical Chemistry Conference, 2014
  9. "Theoretical Study on the Competition between Hydrogen and Lithium Bonding versus Halogen Bonding in Pyridine(N)…XCN…(LiOH) Complexes (X = Cl, Br)"
    Khaled Azizi, Abdolvahab Seif, Khadijeh Sabzitoomaraghaj
    17th Iranian Physical Chemistry Conference, 2014
  10. "The interaction between disulfide bond and transition metals, A DFT study"
    Khaled Azizi, rasoli sabah
    16th Iranian Physical Chemistry Seminar, 2013
  11. "A Computational Study on the Effects of Size and Chirality on the Electronic and Structural Properties of BP Nanotubes"
    Khaled Azizi, Kobra Salabat
    16th Iranian Physical Chemistry Seminar, 2013
  12. "An ab initio study on the adsorption of CH4 on Al-doped single wall boronnitride nanotubes"
    Khaled Azizi, Kobra Salabat
    16th Iranian Physical Chemistry Seminar, 2013
  13. "First- principal study of hydrogen storage on AgC60"
    Khaled Azizi, ABDI fahimeh
    16th Iranian Physical Chemistry Seminar, 2013
  14. "Amino-functionalized single-walled carbon nanotubes as a novel adsorbent for aqueous heavy metals removal: DFT study"
    Khaled Azizi, shahmohammadi fatemeh
    16th Iranian Physical Chemistry Seminar, 2013
  15. "First principal study on the adsorption of Cu, Mo, Y and Zr on the outer surface of fullerene C60"
    Khaled Azizi, rasoli sabah
    16th Iranian Physical Chemistry Seminar, 2013
  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"
    Khaled Azizi, Robabeh Naghibi
    The 16th Iranian Chemistry Congress, 2013
  17. "Theoretical study of structural and electronic properties of single walled pure Silicon and Boron-Silicon nanotubes"
    Khaled Azizi, Ebrahim Gafouri Jondani
    15th Iranian Physical Chemistry Seminar, 2012
  18. "A DFT Study on the Interaction Between Hydroxyl and Phenyl radicals with DNA Base Pairs"
    Khaled Azizi, Mohammad Zarei
    14th Iranian Physical Chemistry Seminar, 2011
  19. "A DFT study on the adsorption of O2, N2, CO and CH4 on Single Wall Aluminium Phosphide nanotubes"
    Khaled Azizi, pour sadegh hamed
    14th Iranian Physical Chemistry Seminar, 2011
  20. "Ab initio study on the stability and reactivity of DNA base pairs"
    Khaled Azizi, Bayan Azizi
    14th Iranian Physical Chemistry Seminar, 2011
  21. "A theoretical investigation on the adsorption of H2, N2 , CO and CH4 gases on single wall silicon nanotubes"
    Khaled Azizi, Araz Mohammad rezvani
    14th Iranian Physical Chemistry Seminar, 2011
  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"
    Khaled Azizi
    12thIran. Physical Chem. Seminar, 2009
  23. "Density Functional Theory Study of the Effects of Diameter and Orientation on the Adsorption of Carbon Monoxide on the Zigzag Single-Walled Carbon Nanotubes"
    Khaled Azizi, Shariyar Bahrami far, Seyed Majid Hashemianzadeh
    2nd International Congress on Nanoscience & Nanotechnology, 2008
  24. "Density Functional Study of the Effect of Diameter and Chirality on the Electronic Properties of Pure Single Walled Carbon Nanotubes."
    Khaled Azizi, Shariyar Bahrami far, Seyed Majid Hashemianzadeh
    2nd International Congress on Nanoscience & Nanotechnology, 2008
  25. "DFT-Based QSAR Study of n-Alkanols and Fluorinated Alkanols"
    Khaled Azizi, Maryam Kaykhae, Mohammad ali Safarpoor, Ahmad Reza Mahdipour
    11th Iranian Physical Chemistry Seminar, 2008
  26. "Density Functional Theory Study of Adsorptions of Carbon Monoxide on the Inside and Outside of the Armchair Single-Walled Carbon Nanotubes"
    Khaled Azizi, Shariyar Bahrami far, Seyed Majid Hashemianzadeh
    11th Iranian Physical Chemistry Seminar, 2008
  27. "Density functional study of the adsorptions of carbon monoxide on the inside and outside of single wall carbon nanotubes"
    Khaled Azizi, Shariyar Bahrami far, Seyed Majid Hashemianzadeh
    11th Iranian Physical Chemistry Seminar, 2008
  28. "Application of HF and DFT Methods in QSAR Study of Thiazolidin Derivatives"
    Khaled Azizi, Somayyeh norozi, Mohammad ali Safarpoor, Ahmad Reza Mahdipour, Seyed Majid Hashemianzadeh
    The 10th Iranian Physical Chemistry Seminar, 2007
  29. "Estimation of the Free Energy of Cavity Formation in Liquids by Using Hard-Like Effective Pair Correlation Function."
    Khaled Azizi
    The 10th Iranian Physical Chemistry Seminar, 2007
  30. "Evaluation of the Thermodynamic Properties of Cavity Formation."
    Khaled Azizi, Seyed Majid Hashemianzadeh
    8th Iranain Physical Chemistry Seminar, 2005
  31. "Heat of Vaporization Expression with Respect to Cavity Formation Energy and Molecular Hard-Core Diameter"
    Khaled Azizi, Asadollah Nasehzadeh
    هفتمين سمينار شيمي فيزيك ايران, 2005
  32. "Free Energy of Cavity Formation in Real Fluids"
    Khaled Azizi
    هفتمين سمينار شيمي فيزيك ايران, 2005
  33. "The effect of temperature on the Lennard-Jones (6-12) pair potential function."
    Khaled Azizi, M. Mohseni, Asadollah Nasehzadeh, Hossien Naghibi
    World and 9th Asian Chemical Congress (WCC IUPAC), 2001