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Journal of Molecular Graphics & Modelling|July 10, 2021
Second-order NLO properties and two-state switching effects of transition metal redox complexes of iron and cobalt: A DFT studyTamseela Bibi, Tabish Jadoon, Shabbir Muhammad, et al.Journal of Molecular Modeling|April 2, 2021
Effective adsorption of A-series chemical warfare agents on graphdiyne nanoflake: a DFT studyHasnain Sajid, Sidra Khan, Khurshid Ayub, et al.Spectrochimica Acta. Part A, Molecular and Biomolecular Spectroscopy|August 27, 2023
Polaronic state of conducting oligomer as a new approach to design non-lieaner optical materials: A case study of oligofuransIqra Ejaz, Faiza Ahsan, Misbah Asif, et al.Journal of Molecular Graphics & Modelling|March 3, 2020
Cyclic versus straight chain oligofuran as sensor: A detailed DFT studyHasnain Sajid, Faizan Ullah, Khurshid Ayub, et al.Journal of Molecular Graphics & Modelling|July 14, 2020
Janus alkaline earthides with excellent NLO response from sodium and potassium as source of excess electrons; a first principles studySaira Sajjad, Akhtar Ali, Tariq Mahmood, et al.Journal of Molecular Graphics & Modelling|April 13, 2021
Unprecedented saturation limit achieved by inorganic polycationic cluster (Sb7Te8)5+ for light noble gases (He & Ne)Maryam Munir, Muhammad Yar, Faiza Ahsan, et al.Journal of Molecular Graphics & Modelling|February 6, 2020
Theoretical investigation on radical anion promoted electrocyclization in photochromesNadia Bibi, Naveen Kosar, Khurshid Ayub, et al.Journal of Molecular Modeling|October 7, 2018
Sensor applications of polypyrrole for oxynitrogen analytes: a DFT studyFatima Wasim, Naveen Kosar, Tariq Mahmood, et al.Journal of Molecular Graphics & Modelling|March 2, 2020
Theoretical study on novel superalkali doped graphdiyne complexes: Unique approach for the enhancement of electronic and nonlinear optical responseNaveen Kosar, Kiran Shehzadi, Khurshid Ayub, et al.Journal of Molecular Graphics & Modelling|July 27, 2020
High sensitivity of graphdiyne nanoflake toward detection of phosgene, thiophosgene and phosogenoxime; a first-principles studySidra Khan, Hasnain Sajid, Khurshid Ayub, et al.Pageof 20