I'm Faizan Ullah

Phd Candidate (Chemistry)

  • Age 29
  • Address Computational Chemistry Lab, COMSATS University Islamabad, Abbottabad Campus
  • E-mail [email protected]
  • Publications 18
  • Citations 224
  • Cumulative Impact Factor 68

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Cheers! I’m Faizan Ullah. I am doing a Phd’s degree in Computational Chemistry.

Professional Skills

Quantum Espresso
Bash Scripting
Critical thinking

I am passionate about computational chemistry, my skills not limiting with above list.


2018 – continued

PhD Chemistry

Department of Chemistry, COMSATS University Islamabad, Abbottabad, Pakistan


MS/M-Phil Chemistry

Department of Chemistry, COMSATS University Islamabad, Abbottabad, Pakistan


BS Chemistry

Institute of Chemical Sciences, University of Peshawar, Pakistan

My Publications

Title Publication Year Publisher
Superalkalis as a source of diffuse excess electrons in newly designed inorganic electrides with remarkable nonlinear response and deep ultraviolet transparency: A DFT study Applied Surface Science 2019 North-Holland
Theoretical study on a boron phosphide nanocage doped with superalkalis: novel electrides having significant nonlinear optical response New Journal of Chemistry 2019 Royal Society of Chemistry
Design of novel superalkali doped silicon carbide nanocages with giant nonlinear optical response Optics & Laser Technology 2020 Elsevier
Design of Novel inorganic alkaline earth metal doped aluminum nitride complexes ([email protected] Al12N12) with high chemical stability, improved electronic properties and large nonlinear optical response Optik 2019 Elsevier
Alkaline earth metal decorated phosphide nanoclusters for potential applications as high performance NLO materials; A first principle study Physica E: Low-dimensional Systems and Nanostructures 2020 North-Holland
Cyclic versus straight chain oligofuran as sensor: A detailed DFT study Journal of Molecular Graphics and Modelling 2020 Elsevier
Remarkable second and third order nonlinear optical properties of organometallic C6Li6−M3O electrides New Journal of Chemistry 2020 Royal Society of Chemistry
Superhalogen doping: A new and effective approach to design materials with excellent static and dynamic NLO response New Journal of Chemistry 2020 Royal Society of Chemistry
First row transition metals decorated boron phosphide nanoclusters as nonlinear optical materials with high thermodynamic stability and enhanced electronic Properties; A detailed quantum chemical study Optics & Laser Technology 2020 Elsevier
Theoretical investigation of halides encapsulated [email protected] nanocages for potential applications as anodes for sodium ion batteries Materials Science in Semiconductor Processing 2020 Elsevier
Nonlinear optical response of first-row transition metal doped Al12P12 nanoclusters; a first-principles study Journal of Physics and Chemistry of Solids 2021 Elsevier
Synthesis, Single Crystal X-Ray, Spectroscopic and Computational (DFT) Studies 2,1-benzothiazine based hydrazone derivatives Journal of Molecular Structure 2021 Elsevier
Remarkable static and dynamic NLO response of alkalis and superalkalis doped macrocyclic [hexa-]thiophene complexes; a DFT approach RSC Advances 2021 Royal Society of Chemistry
Quantum chemical study on sensing of NH3, NF3, NCl3 and NBr3 by using cyclic tetrapyrrole Computational and Theoretical Chemistry 2021 Elsevier
Silver cluster decorated graphene nanoflakes for selective and accurate detection of nitroaniline isomers; DFT calculations Materials Science in Semiconductor Processing 2021 Elsevier

Favorite quotes

Mansur Al-Hallaj

“Between me and You, there is only me. Take away the me, so only You remain.” 


“Whenever you are alone, remind yourself that God has sent everyone else away so that there is only you and Him.”

Rabia Basri

“I love Allah: I have no time left in which to hate the devil.”


“Desires make slaves out of kings and patience makes kings out of slaves.”

Shah Naqshband

“The people of God do not admire what they are doing;
they act only out of the love of God.”

Sheikh Sa’di

“To give pleasure to a single heart by single kind act is better than a thousand head-bowings in prayer.”


“Behind every atom of this world, hides an infinite universe.”

Kahlil Gibran

“We are all like the bright moon, we still have our darker side.”

Amicus certus in re incerta cernitur