A QUANTUM CHEMICAL STUDY OF SMALL MOLECULES USED AS ACTIVE LAYER COMPONENT OF ORGANIC SOLAR CELLS by Haci Baykara, Peter Iza, Ximena P. Zarate, Adriana A. Alvarado

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Temperature Effect of the Theobromine’s Electronic and Antioxidant Properties by Aslı Öztürk Kiraz

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Theoretical calculation on a compound formed by methyl alcohol and simmondsin by İzzet KARA, Asli ÖZTÜRK KİRAZ, Halil CETİŞLİ, Ramazan DONAT, Nuri KOLSUZ

Subjects: “…Simmondsin, DFT, HOMO, LUMO, NBO…”
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A Theoretical Study of the Docking of Medicines with some Proteins by Ammar Abdulsattar Ibrahim

Subjects: “…Lipophilicity, amino drugs, HOMO, LUMO…”
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DFT Study of Heteronuclear (TMFeO₃)_x Molecular Clusters (Where TM = Sc, Ti, Fe and x = 2, 4, 8) for Photocatalytic and Photovoltaic Applications by Abdul Majid, Sidra Arif, Tariq M. Younes, Mohammad Alkhedher, Sayed M. ElDin

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Theoretical calculation on a compound formed by methyl alcohol and simmondsin by İzzet KARA, Asli ÖZTÜRK KİRAZ, Halil CETİŞLİ, Ramazan DONAT, Nuri KOLSUZ

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Crystal Structure and Density Functional Theory Study on Structural Properties and Energies of a Isonicotinohydrazide Compound by Kheyrollah Mehrani, Farshid Salimi, Shahriar Ghammamy, Nina Khaligh, Hajar Sahebalzamani

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The Effect of Glutamine on Conductivity and Energetic Properties in Graphene: A DFT Studies by Roya Ahmadi, Elaheh Sadat Mirkamali

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Structural, Conformational and Spectroscopic Properties of C16H16BrNO3 Schiff-Base Molecule: A Theoretical Investigation by Meryem Evecen

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Novel Pyranopyrazoles: Synthesis and Theoretical Studies by Abdul Amir H. Kadhum, Fouad M. Saed, Wassan B. Ali, Redah I. Al-Bayati, Ahmed A. Al-Amiery, Abu Bakar Mohamad

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Molecular electrostatic potential, HOMO-LUMO and vibrational study of aristolochic acid II using density functional theory by Jang Bahadur Khadka, Bhawani Datt Joshi

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Molecular structural, vibrational spectra, dual descriptor, electronic transition and biological evaluations of ethyl 4‑hydroxy-3-methoxycinnamate using density functional theory by G. Bharathy, Johanan Christian Prasana, V.S. Jeba Reeda, M. Prasath, A. Manikandan

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Anti-fibrinolytic activity, electron delocalization, vibrational spectra, drug - likeness properties and bio-activity studies on Anagrelide by V. Sunil Kumar, Krishna Murthy Potla, K. Srishailam, S. Kaleeswaran, Saleem Javed, A. Manikandan, S. Muthu

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Theoretical investigation on homoleptic Yttrium tri-guanidinates by Salima Lakehal, Nadia Ouddai, Mohamed Bououdina

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UTILIZAÇÃO DO MÉTODO SEMI-EMPÍRICO PM7 PARA CARACTERIZAÇÃO DO FÁRMACO ATALURENO: HOMO, LUMO, MESP by Márcia Machado Marinho, Rondinelle Ribeiro Castro, Emmanuel Silva Marinho

Subjects: “…Método semiempírico. Atalureno. HOMO.LUMO.MESP.…”
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Molecular electrostatic potential, HOMO-LUMO and vibrational study of aristolochic acid II using density functional theory by Jang Bahadur Khadka, Bhawani Datt Joshi

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Initial Study of the Effect of Substrates on Tetrahydrozoline and its Nano-Constituent Drugs by Mohammad Amin Gholipour

Subjects: “…tetrahydrosulin ; fullerene ; dipole moment ; lumo and homo…”
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Theoretical density functional analysis with experimental, electronic properties, and NBO analysis on (RS) 3-(-3, 5-Dichlorophenyl)-5-methyl-5-vinyloxazolidine2,4‑dione by E.S. Ashlin, G. Edwin Sheela, P.R. Babila

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Synthesis and Characterization of Benzodithiophene (BDT) Quinoid Compounds as a Potential Compound for n-Type Organic Thin-Film Transistors (OTFT) by Mokhamat Ariefin, Vety Sri Harlinda Ayudha

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Quantum chemical studies, spectroscopic analysis and molecular structure investigation of 4-Chloro-2-[(furan-2-ylmethyl)amino]-5-sulfamoylbenzoic acid by Balamurugan Natarajan

Subjects: “…dft, ted, uv-vis, homo-lumo…”
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