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Journal of Molecular Graphics & Modelling|May 8, 2022
Symmetric vs. asymmetric: Which one is the better molecular configuration for achieving robust NLO response?Shabbir MuhammadJournal of Molecular Graphics & Modelling|April 13, 2015
Second-order nonlinear optical properties of dithienophenazine and TTF derivatives: A butterfly effect of dimalononitrile substitutionsShabbir MuhammadThe Journal of Physical Chemistry. A|January 14, 2011
Capturing a synergistic effect of a conical push and an inward pull in fluoro derivatives of Li@B10H14 basket: toward a higher vertical ionization potential and nonlinear optical responseShabbir Muhammad, Hongliang Xu, Zhongmin SuSpectrochimica Acta. Part A, Molecular and Biomolecular Spectroscopy|February 28, 2015
Experimental and density functional theory (DFT): a dual approach to study the various important properties of monohydrated l-proline cadmium chloride for nonlinear optical applicationsMohd Shkir, Shabbir Muhammad, S AlFaifySpectrochimica Acta. Part A, Molecular and Biomolecular Spectroscopy|April 2, 2015
First principal studies of spectroscopic (IR and Raman, UV-visible), molecular structure, linear and nonlinear optical properties of L-arginine p-nitrobenzoate monohydrate (LANB): A new non-centrosymmetric materialMohd Shkir, S AlFaify, Haider Abbas, et al.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 Graphics & Modelling|November 3, 2022
Intermolecular hydrogen bonding of alcohols with dinitrobenzene radical anion and dianion: A combined electrochemical and DFT studyMuhammad Tariq, Safeer Jan, Sehrish Sarfaraz, et al.ACS Omega|June 13, 2022
Adsorption of Industrial Gases (CH<sub>4</sub>, CO<sub>2</sub>, and CO) on Olympicene: A DFT and CCSD(T) InvestigationUroosa Sohail, Faizan Ullah, Tariq Mahmood, et al.Journal of Fluorescence|May 20, 2025
Systematic Computational Designing of Efficient Phenalene and Pyrene Based Derivatives to Tune the Optical and Nonlinear Optical ResponseTazeem Fatima, Shamsa Bibi, Shabbir Muhammad, et al.Journal of the American Chemical Society|August 1, 2009
Quantum mechanical design and structure of the Li@B10H14 basket with a remarkably enhanced electro-optical responseShabbir Muhammad, Hongliang Xu, Yi Liao, et al.Pageof 11