Sehrish Sarfaraz

发表

DFT investigation of adsorption of nitro-explosives over C2N surface: highly selective towards trinitro benzene

K. Ayub, R. Ahmad, M. Yar, 2022, Journal of Molecular Liquids.

Structure and electronic characterization of pristine and functionalized single wall carbon nanotube interacting with sulfide ion: A density functional theory approach

K. Ayub, A. Niaz, Ayesha Khan, 2022, Journal of Molecular Liquids.

Organic transformations in the confined space of porous organic cage CC2; catalysis or inhibition

K. Ayub, Ayesha Mukhtar, Sehrish Sarfaraz, 2022, RSC advances.

Theoretical study of 36Adz based alkaline earthides M+(36Adz)M− (M+ = Li & Na; M− = Be, Mg & Ca) with remarkable nonlinear optical response

K. Ayub, F. Fayyaz, Sehrish Sarfaraz, 2022, Materials Science in Semiconductor Processing.

Computational investigation of a covalent triazine framework (CTF-0) as an efficient electrochemical sensor

Muhammad Ali Hashmi, R. Ludwig, M. A. Gilani, 2022, RSC Advances.

Alkaline earthides based on 15-crown-5 ether with remarkable NLO response

M. A. Gilani, K. Ayub, T. Mahmood, 2022, The European Physical Journal Plus.

Flavonoids as selective chemosensor for formic acid over ammonia; A DFT study

K. Ayub, S. Muhammad, Muhammad Tariq, 2023, Materials Today Communications.

Intermolecular hydrogen bonding of alcohols with dinitrobenzene radical anion and dianion: A combined electrochemical and DFT study.

K. Ayub, S. Muhammad, Safeer Jan, 2022, Journal of molecular graphics & modelling.

Remarkable Single Atom Catalyst of Transition Metal (Fe, Co & Ni) Doped on C2N Surface for Hydrogen Dissociation Reaction

K. Ayub, N. Sheikh, H. Hammud, 2022, Nanomaterials.

Interaction of imidazolium based ionic liquid electrolytes with carbon nitride electrodes in supercapacitors; a step forward for understanding electrode–electrolyte interaction

K. Ayub, Sehrish Sarfaraz, Muhammad Aetizaz, 2023, Journal of Molecular Liquids.

Enhanced non-linear optical response of calix[4]pyrrole complexant based earthides in the presence of oriented external electric field

K. Ayub, F. Fayyaz, Sehrish Sarfaraz, 2022, Journal of Molecular Liquids.

Hydrogen Dissociation Reaction on First-Row Transition Metal Doped Nanobelts

K. Ayub, I. Bayach, Sehrish Sarfaraz, 2023, Materials.

Computational insights of excited state intramolecular proton transfer (ESIPT) based fluorescent detection and imaging of γ-glutamytranspeptidase activity.

M. Yar, F. Jan, Sehrish Sarfaraz, 2023, Spectrochimica acta. Part A, Molecular and biomolecular spectroscopy.

Efficient Detection of Nerve Agents through Carbon Nitride Quantum Dots: A DFT Approach

K. Ayub, Y. Al-Faiyz, B. Amin, 2023, Nanomaterials.

A three orders of magnitude increase in nonlinear optical response by external electric field on Cryptand[2.2.2] (C222) based alkaline earthides

K. Ayub, N. Keasberry, F. Fayyaz, 2023, Heliyon.

Metal-Free Supramolecular Reduction of Nitro Compounds into the Cucurbit[7]uril Cavity: Testing the Enabling Technique in Aqueous Media

K. Ayub, S. Mkrtchyan, V. Iaroshenko, 2023, ACS Sustainable Chemistry & Engineering.

Transition Metal-Doped C20 Fullerene-Based Single-Atom Catalysts with High Catalytic Activity for Hydrogen Dissociation Reaction

K. Ayub, I. Bayach, M. Yar, 2023, ACS omega.

Adsorption and dissociation of H2 molecule over first-row transition metal doped C24 nanocage as remarkable SACs: A comparative study

K. Ayub, Riaz Hussain, M. Yar, 2023, International Journal of Hydrogen Energy.