Skip to main content

Dr. Md. Shahzad Khan

Completed Ph.D. (2014)


Research interests:

Carbon and BoronNitride Nanostructructures

Supervisor: Dr. Mohd. Shahid Khan


  1. Influence of Boron Substitution on Conductance of Pyridine- and Pentane-Based Molecular Single Electron Transistors: First-Principles Analysis
    Anurag Srivastava, B Santhibhushan, Vikash Sharma, Kampalpreet Kaur, Madura Marathe, Md. Shahzad Khan, Abir De Sarkar, Mohd. Shahid Khan
    Journal of Electronic Materials, (2016)
  2. Structural Electronic and Elastic Properties of ZnX (X = O, S and Se) Linear Nanowire: First Principles Study
    Rajneesh Chaurasiya, md shahzad khan, anurag srivastava
    Advanced Science Letters 21(9):2744-2749, (2015)
  3. Study of Nonlinear Optical Properties of Amino Substituted Organic Dye by Z-Scan Technique Using CW Laser and DFT Calculations
    Sana Zafar, Md. Shahzad Khan, Zahid H.Khan, Mohd. Shahid Khan
    Advanced Science Letters 21(9):2734 - 2737, (2015)
  4. Quantum Chemical Studies for Some Thiazolidinone Derivatives Using Density Functional Theory
    Md. Shahzad Khan, Md. Mushtaque, Mohd. Shahid Khan, Anurag Srivastava, Kakul Husain
    Advanced Science Letters 21(9):2717 - 2726, (2015)
  5. Unique electron transport in ultrathin black phosphorene: Ab-initio study
    Anurag Srivastava, Md. Shahzad Khan, Sanjeev Kumar Gupta, Ravindra Pandey
    Applied Surface Science, 356, 881-887 (2015)
  6. NH3 and PH3 adsorption through single walled ZnS nanotube: First Principle insight
    Md. Shahzad Khan, Anurag Srivastava, Rajneesh Chaurasiya, Mohd. Shaid Khan, Piyush Dua
    Chemical Physics Letters, 636, 103-109 (2015)
  7. Electron Transport properties of Single Walled Carbon Nanotube in Presence of Hydrogen Cyanide: First Principle Analysis
    Anurag Srivastava, Vikash Sharma, Kamalpreet Kaur, Md. Shahzad Khan, Rajeev Ahuja, V. K. Rao
    Journal of Molecular Modeling, 21:173 (2015)
  8. Ti, V and Cr Decorated Porphyrin Induced Fullerenes and Their Capability to Store Hydrogen Using DFT Method
    Md. Shahzad Khan, Mohd. Shahid Khan
    Advanced Science Letters 20(7):1347-1353, (2014)
  9. A DFT study of interaction of hydrogen molecules and (5, 5) carbon nanotube with bioinspired functionalization
    Md Shahzad Khan, Mohd Shahid Khan
    Journal of Theoretical and Applied Physics, 2013, 7:56
  10. Transition metal decorated borazine complex for hydrogen storage and unfavourable consequence of spin shift for hydrogen storage on Ti decorated borazine: A DFT study
    Md. Shahzad Khan, Mohd. Shahid Khan
    Vacuum 101, 151-156 (2014)
  11. Comparative theoretical study of iron and magnesium incorporated porphyrin induced carbon nanotubes and their interaction with hydrogen molecule
    Md. Shahzad Khan, Mohd. Shahid Khan
    Physica E 44:1857-1861, (2012)
  12. Computational study of hydrogen adsorption on potassium-decorated boron nitride nanotubes
    Md Shahzad Khan, Mohd Shahid Khan
    Int. Nano Lett., 1, 103-110, (2011)