Synthesis, Characterization and Theoretical Studies of New Organotellurium Compounds Based on (4-(((1S,E)-1,7,7-trimethylbicyclo[2.2.1]heptan-2-ylidene)amino)phenyl)mercury(II) Chl... by Nuha Hussain Al-Saadawy

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Physical analysis of aspirin in different phases and states using density functional theory by Manoj Sah, Mukesh Khadka, Hari Prasad Lamichhane, Hari Shankar Mallik

Subjects: “…HOMO AND LUMO…”
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Thermal stability and theoretical analysis of madder dye absorption pattern on cotton fabric by B. SenthilKumar, Sundar M, Ramasubbu R, Dominic J, Gowri Shannkari B, Chitra Devi S

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Random polyfluorene co-polymers designed for a better optical absorption coverage of the visible region of the electromagnetic spectrum by D. A. Gedefaw, Z. Ma, P. Henriksson, F. Zhang, M. R. Andersson, W. Mammo

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Structural and electronic properties of AgNPs adsorbed by glucose molecules determined using DFT theory by Walaa S. Sarhan, Nagham M. Shiltagh

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DFT study and microbiology of some coumarin-based compounds containing a chalcone moiety by Špirtović-Halilović Selma, Salihović Mirsada, Džudžević-Čančar Hurija, Trifunović Snežana, Roca Sunčica, Softić Dženita, Završnik Davorka

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Theoretical Study of the Structural and Electronic Properties of NIPAM Polymer Dosimetry Gel by Swait S. Mohammed, Israa F. Al-sharuee, Akram Mohammed Ali, Adil Elrayah

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A Theoretical Study on the Medicinal Properties and Eletronic Structures of Platinum(IV) Anticancer Agents With Cl Substituents by Xiaoyang Yan, Hongwei Gao

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Organophilic clays for efficient removal of eosin Y dye properties by Shaheed A. Papoola, Hmoud Al Dmour, Boulanouar Messaoudi, Is Fatimah, Souad Rakass, Yan Liu, Fethi Kooli

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Revealing the Superior Electrocatalytic Performance of 2D Monolayer WSe2 Transition Metal Dichalcogenide for Efficient H2 Evolution Reaction by Srimanta Pakhira, Vikash Kumar, Soumen Ghosh

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A New Proton Transfer Complex Between 3,4-Diaminopyridine Drug and 2,6-Dichloro-4-nitrophenol: Synthesis, Spectroscopic Characterization, DFT Studies, DNA Binding Analysis, and Ant... by Reem M. Alghanmi, Maram T. Basha, Ahlam I. Al-Sulami, Saied M. Soliman, Laila H. Abdel-Rahman

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Studying the Biological Activity of Trans-[Cu (quin)2(EtOH)2] as Potent Antimicrobial Cu(II) Complex through Computational Investigations: DFT, ADMET and Molecular Docking by Rageh K. Hussein, Ahmed M. El-Khayatt, Omar K. Al Duaij, Ahmed M. Alkaoud

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DFT Study on the Substituent Effect of Anticancer Picoline-Diazido-Pt(IV) Compounds by Meilin Mu, Hongwei Gao

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Synthesis, Characterization, and Theoretical Study of Some New Organotellurium Compounds Derived from Camphor by Nuha Hussain Al-Saadawy

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Methyl orange-doped thiourea barium chloride crystals: Natural bond orbital analysis of the fock matrix for laser applications by S. Panimalar, P. Kumaresan, S. Nithiyanantham, K. Selva Sambath Kumar, R. Mohan

Subjects: “…HOMO and LUMO…”
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Synthesis, molecular structure, spectroscopic and computational studies on 4-(2-(2-(2-formylphenoxy)ethoxy)ethoxy)phthalonitrile as Functionalized Phthalonitrile by Pinar Sen, Salih Zeki Yıldız, Vildan Enisoglu Atalay, Sibel Demir Kanmazalp, Necmi Dege

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Molecular structure investigation of 3-hydroxy-4-hydroxyiminomethyl-5-hydroxymethyl-1,2-dimethylpyridinium iodide molecule by Hacer Pir Gümüş, Yusuf Atalay

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A theoretical study for the effect of polarity, steric energy and energy levels for HOMO and LUMO orbitals on the rate of addition of methyl radical to some monosubstituted Alkenes... by Mostafa R.Aeyd

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