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Journal of Molecular Modeling|June 22, 2012
Quantum chemical study in the direction to design efficient donor-bridge-acceptor triphenylamine sensitizers with improved electron injectionAhmad Irfan, Abdullah G Al-SehemiChemistry (Weinheim an Der Bergstrasse, Germany)|November 12, 2021
Developing Efficient Small Molecule Acceptors with sp<sup>2</sup> -Hybridized Nitrogen at Different Positions by Density Functional Theory Calculations, Molecular Dynamics Simulations and Machine LearningAsif Mahmood, Ahmad Irfan, Jin-Liang WangMaterials (Basel, Switzerland)|December 11, 2022
Tuning the Electronic and Charge Transport Properties of Schiff Base Compounds by Electron Donor and/or Acceptor GroupsAhmad Irfan, Abdullah G Al-Sehemi, Abul KalamJournal of Biomolecular Structure & Dynamics|December 9, 2021
Spectroscopic profiling, DFT computations, molecular docking and molecular dynamic simulation of biologically active 5-isoquinolinesulfonic acidA Saral, P Sudha, S Muthu, et al.Spectrochimica Acta. Part A, Molecular and Biomolecular Spectroscopy|May 8, 2013
Synthesis, characterization and density functional theory investigations of the electronic, photophysical and charge transfer properties of donor-bridge-acceptor triaminopyrazolo[1,5-a]pyrimidine dyesAbdullah G Al-Sehemi, Ahmad Irfan, Ahmed M FoudaACS Omega|March 24, 2025
Investigation of 2D Nb<sub>3</sub>C<sub>2</sub>-Based MXenes as the Anode Material for LIBs: A Theoretical StudyHadiqa Naaz, Fouzia Perveen Malik, Ayyaz Mahmood, et al.Journal of Molecular Modeling|August 28, 2021
Computational investigation, comparative approaches, molecular structural, vibrational spectral, non-covalent interaction (NCI), and electron excitations analysis of benzodiazepine derivativesS Sarala, S K Geetha, S Muthu, et al.Journal of Molecular Modeling|February 22, 2012
Donor-enhanced bridge effect on the electronic properties of triphenylamine based dyes: density functional theory investigationsAhmad Irfan, Abdullah G Al-Sehemi, Abdullah M AsiriRoyal Society Open Science|October 31, 2025
Exploring the potential of biphenylamine- and triphenylamine-based sensitizers for enhanced efficiency of more than 8% in dye-sensitized solar cellsFaoz H Al-Atawi, Ahmad Irfan, Abdullah G Al-SehemiJournal of Molecular Graphics & Modelling|July 10, 2013
Modeling of multifunctional donor-bridge-acceptor 4,6-di(thiophen-2-yl)pyrimidine derivatives: a first principles studyAhmad Irfan, Abdullah G Al-Sehemi, Mohammad Sultan Al-AssiriPageof 14