Theoretical Insights into the Impact of Pyrrole and Imidazole Substituents on the BODIPY Chromophore by Patrycja Piękoś, Paweł Lipkowski, Wim Dehaen, Robert Wieczorek, Aleksander Filarowski

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Effect of π-linkers in Triphenylamine-EDOT based dye sensitizers for DSSCs: A DFT approach by Pooja Kundu, Prabhakar Chetti

Subjects: “…DFT…”
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COMPARISON OF PBE AND SCAN FUNCTIONALS ON WATER-SILICA SURFACE INTERACTION by Ongun Ozcelik, Meryem Evecen

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Study of photosensitizer dyes for high-performance dye-sensitized solar cells application: A computational investigation by M. Ashraful Hasan, Ismail M.M. Rahman, Jamal Uddin, Faisal Islam Chowdhury

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Copper(II) Complex with a 3,3′-Dicarboxy-2,2′-Dihydroxydiphenylmethane-Based Carboxylic Ligand: Synthesis, Spectroscopic, Optical, Density Functional Theory, Cytotoxic, and Molecul... by Ayman H. Ahmed, Ibrahim O. Althobaiti, Kamal A. Soliman, Yazeed M. Asiri, Ebtsam K. Alenezy, Saad Alrashdi, Ehab S. Gad

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High-Efficiency Triple-Junction Polymer Solar Cell: A Theoretical Approach by Fazli Sattar, Xiaozhuang Zhou, Zakir Ullah

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The Effect of Reduced Co Content in CrMnFeCoNi Alloys: A First Principles Study by Gustav Johansson, Johan-Michael Kuorak, Oleg Gorbatov, Corina Etz

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Spectroscopic Characterization Using ¹H and ¹³C Nuclear Magnetic Resonance and Computational Analysis of the Complex of Donepezil with 2,6-Methyl-β-Cyclodextr... by Nikoletta Zoupanou, Paraskevi Papakyriakopoulou, Nikitas Georgiou, Antigoni Cheilari, Uroš Javornik, Peter Podbevsek, Demeter Tzeli, Georgia Valsami, Thomas Mavromoustakos

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Elastic and mechanical properties of Osmium Diboride under high pressure by Anas Shitu Anas, Tanveer Ahmad Wani Tanveer, Annabathini Geetha Bhavani Geetha, B. Prabhakar, Ravi Shanker Ahuja, Mohammad Aslam, Mohd Umair, Tara Prasad

Subjects: “…dft; osb2; pressure…”
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Improved DSSC performance with acidic extract of Euphorbia milii red flower, the effect of pH variation and DFT analysis of phytoconstituents by Nikhil Srivastav, Kalpajyoti Dihingia, Himanshu Patel, Yoganand Singh, Ananya Rai, Biswajit Maiti, Pankaj Srivastava

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Theoretical investigations of the auxochromic effect on novel thermally activated delayed fluorescence (TADF) anthracene derivatives by Sharif Abu Alrub, Yaqoob Shah, Muhammad Umar, Asim Mansha, Ahmed I. Ali, Rageh K. Hussein

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In Silico Study of Combined Docking and Molecular Dynamics Simulation for Hops (<i>Humulus lupulus</i>) Active Compounds in Inhibiting Duffy-Binding Protein (DBP) as Anti-<i>Plasmo... by Gusnia Meilin Gholam, Riyan Alifbi Putera Irsal, Maheswari Alfira Dwicesaria, Muhammad Marsha Azzami Hasibuan

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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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Spectroscopic Properties and Computational Studies of Phosphosilicate-Doped Compounds Including (F, Cl, Br) by Rebaz obaid kareem, Othman Hamad, Hanifi Kebiroglu, Bast Mohammed

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Single wall carbon nanotubes growth over cobalt-iron mesoporous MCM-41 bimetallic catalyst under methane chemical vapor deposition, an experimental and DFT evaluation by Frank Ramírez-Rodríguez, Betty López

Subjects: “…dft; raman; swcnt; uv-vis.…”
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Experimental and Mechanistic Study on Flotation Separation of Chalcopyrite and Molybdenite Using the Novel Depressant 2-Mercapto-6-Methylpyrimidin-4-ol by Xiangwen Lv, Anruo Luo, Xiong Tong, Jianhua Chen, Sheng Jian

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Spectroscopic Properties of AlSb Nanocrystals Using Diamondoid Structures: A Density Functional Theory Study by Mudar Ahmed Abdulsattar, Hayder M. Abduljalil, Noor Al-Huda Talib Al-Aaraji

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A Computational and Spectroscopic Approach to Elucidate the Coordination Structures in Iron–Catechol Polymers by Matías Capurso, Gabriel Radivoy, Fabiana Nador, Viviana Dorn

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DFT Studies on Physicochemical Properties and Spectral Data of 2-Thiophene Carboxylic Acid Thiourea Derivatives by Andreea Neacsu, Carmellina Badiceanu, Cristina Stoicescu, Viorel Chihaia

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Synthesis of and theoretical research on some azine derivatives and investigation of their antimicrobial activities by Aytaç Sertan

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