Electronic, Structural and Vibrational Properties of GaP Diamondoids and Nanocrystals: A Density Functional Theory Study by Mudar Ahmed Abdulsattar, Bahjat B. Kadhim, Huda M. Jawad

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Defect modeling in semiconductors: the role of first principles simulations and machine learning by Md Habibur Rahman, Arun Mannodi-Kanakkithodi

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Stereoelectronic Effect of Protecting Groups on the Stability of Galactosyl Donor Intermediates by Ryan W. Kwok, Ryan Rutkoski, Pavel Nagorny, Mateusz Marianski

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Silicon and Phosphorus Co-doping of Aluminium Nitride Nanotube (SiP-AlNNT) as Sensors for Polycyclic Aromatic Hydrocarbon Fuel Pollutants: A Computational Approach by Musa Runde, Uzairu Muhammad Sada, Friday Odey Izachi, Odey S. Eburu, Anthony M.S. Pembere

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Spectroscopic, DFT, anti-bacterial, and in-silico investigations of novel semicarbazone and thiosemicarbazone synthesised from asymmetrical chalcones by Nikita Sharma, Har Lal Singh

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Strong toxic gas detection on penta-BCP monolayers: Insights from DFT calculations by Thanasee Thanasarnsurapong, Suchanuch Sringamprom, Pakpoom Reunchan, Weekit Sirisaksoontorn, Sirichok Jungthawan, Piyanooch Nedkun, Jariyanee Prasongkit, Adisak Boonchun

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Theoretical Approach by DFT in the characterization of the Zn(II) Benzoate by Patrícia Saraiva Vilas Boas de Almeida, Vitor da Cunha Baia, José Roberto da Silveira Maia, Elson Santiago de Alvarenga

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Molecular insights into the structural, spectroscopic, chemical shift characteristics, and molecular docking analysis of the carbamate insecticide fenobucarb by K. KrishnaKumar, M. Jenifer, T.J. Nandhini, M. Sridharan, G. Sabarinathan, Pallavi M. Shanthappa

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Exploring Anharmonicity-induced high thermoelectric performance in α-In2X3 (X=S, Se) monolayers by Victor José Ramirez Rivera, Fredy Mamani Gonzalo, Maurício Jeomar Piotrowski, Efracio Mamani Flores

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THEORETICAL STUDIES ON THE MAGNETIC, ELECTRICAL, AND OPTICAL PROPERTIES OF LEAD-FREE FERROELECTRIC Ba(Zr\(_{0.2}\)Ti\(_{0.8}\)O\(_3\))  MATERIALS WITH MANGANESE DOPING by Tien Lam Vu, Hoang Thoan Nguyen, Huu Lam Nguyen, Ngoc Trung Nguyen, Quoc Van Duong, Duc Dung Dang

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Quantum mechanical insights into Edge-Dependent electronic properties of phosphorene nanoribbons by Mohammadamir Bazrafshan, Adeleh Vatankhahan, Farhad Khoeini, Omid Farzadian

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Determine the Relative Aromaticity of Bilayer Graphyne, Bilayer Graphdiyne, and Bilayer Graphtriyne by Gang Zhang, Xinwen Gai, Lulu Sun, Ji Ma

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Localized and Excimer Triplet Electronic States of Naphthalene Dimers: A Computational Study by Lara Martínez-Fernández, Roberto Improta

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Comprehensive multispectral and computational study of isoxazolidine derivative ‘ISoXD3’: Synthesis, spectral characteristics, DNA binding, and comparative effects of allyl and pro... by Ibrahim A. Alhagri, Siwar Ghannay, Norah A. Al-Suwailem, Rania Hussien Al-Ashwal, Sadeq M. AlHazmy, Sabri Messaoudi, Kaiss Aouadi

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Etude expérimentale et théorique d’un nouveau composé halogène pnicture Hg$_{12}$Sb$_6 ($Br$_{5,186}$I$_{6,814})$ by Kheit, Messaoud, Merazka, Soumia, Kars, Mohammed, Gómez-Herrero, Adrian, Roisnel, Thierry, Sidoumou, Mohamed

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The Role of Hydrogen Bond Interactions in Crystal Formation of Pyrrolo-Azines Alcohols by Marcel Mirel Popa, Mihai Răducă, Isabela C. Man, Florea Dumitrascu

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Selective fluoride ion sensing using novel quinoline chemosensor insights into kinetics and molecular logic gate functions by A. V. Ashwathi, Sabeel M. Basheer

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A DFT study of lithium intercalation and metallization on oxygen-vacancy containing TiO2(110) by J. Juan, M.G. Sandoval, P. Bechthold, E.A. González, P.V. Jasen

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Molecular structure, UV–Visible spectra and other molecular properties of (E)-2-(2-hydroxy-5-methoxybenzylidene)hydrazinecarbothioamide and its n-methyl variant by using DFT method... by K. Srishailam, L. Ravindranath, Gaddam. Ramesh, D. Praveena, Sunil kumar V, Danikonda.Suresh Kumar, S. Muthu, G.Ramana Rao

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Synthesis and Evaluation of Cytotoxic Activity of RuCp(II) Complexes Bearing (Iso)nicotinic Acid Based Ligands by Bárbara Marques, Diogo M. Engrácia, João Franco Machado, Jaime A. S. Coelho, Filipa Mendes, Tânia S. Morais

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