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Journal of Molecular Modeling|November 17, 2020
Modelling the structural and reactivity landscapes of tucatinib with special reference to its wavefunction-dependent properties and screening for potential antiviral activityAli Alsalme, T Pooventhiran, Nabil Al-Zaqri, et al.Journal of Computational Chemistry|March 30, 2026
A Comparative DFT Study of Pd- and Ni-Based Catalysts in the Narasaka-Heck/C(sp<sup>3</sup>)-H Activation ReactionRenjith Thomas, Maha I Al-Zaben, Abdullah Yahya Abdullah Alzahrani, et al.Dalton Transactions (Cambridge, England : 2003)|April 20, 2026
Mechanistic and electronic structure insights into formate formation in uranium and related actinide complexesAli A Khairbek, Maha I Al-Zaben, Abdullah Yahya Abdullah Alzahrani, et al.Dalton Transactions (Cambridge, England : 2003)|July 1, 2026
Ligand-dependent electronic structure, bonding, and optical properties of M(L)(CO)<sub>2</sub> complexes (L = acac, Cp, Cp; M = Fe, Co, Ni, Ru, Rh, Pd, Os, Ir, Pt): a systematic DFT/TD-DFT studyRenjith Thomas, Ali A Khairbek, Abdullah Yahya Abdullah Alzahrani, et al.Journal of Molecular Modeling|September 5, 2020
Cocrystals of hydrochlorothiazide with picolinamide, tetramethylpyrazine and piperazine: quantum mechanical studies, docking and modelling of the photovoltaic efficiency for DSSCJamelah S Al-Otaibi, Aljawhara H Almuqrin, Y Sheena Mary, et al.Journal of Biomolecular Structure & Dynamics|July 14, 2020
Structural study of letrozole and metronidazole and formation of self-assembly with graphene and fullerene with the enhancement of physical, chemical and biological activitiesAljawhara H Almuqrin, Jamelah S Al-Otaibi, Y Sheena Mary, et al.Journal of Molecular Modeling|November 25, 2025
Combining data-driven and quantum chemical approaches to evaluate Minnesota functionals (M06-2X, MN12-SX, and MN15) for the enthalpy of formation predictionsAli A Khairbek, Ali Moulhim, Homam Ibraheem, et al.Journal of Computational Chemistry|February 2, 2026
The Hydration Blueprint of Polylactic Acid: Computational Decoding of Noncovalent Interactions for Predictive BiodegradationRehin Sulay, Sneha Anna Sunny, S Bushramol, et al.Journal of Molecular Structure|January 3, 2022
Synthesis and investigation of anti-COVID19 ability of ferrocene Schiff base derivatives by quantum chemical and molecular dockingGhulam Abbas, Ahmad Irfan, Ishtiaq Ahmed, et al.Heliyon|November 26, 2019
Detailed quantum mechanical, molecular docking, QSAR prediction, photovoltaic light harvesting efficiency analysis of benzil and its halogenated analoguesY Shyma Mary, Y Sheena Mary, K S Resmi, et al.Pageof 6