Molecular Modeling Studies of Some Uracil and New Deoxyuridine Derivatives by Yousra Abdel-Mottaleb, M. S. A. Abdel-Mottaleb

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Hydrolysis Reactions of p-Nitrophenyl Trifluoroacetate and S-Ethyl Trifluorothioacetate by Jack B. Suggs, Joshua J. Melko

“…Here, we used computational chemistry and experimental kinetics to investigate a model thioester molecule S-ethyl trifluorothioacetate, and extended work on a previously characterized ester p-nitrophenyl trifluoroacetate. …”
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Koopmans' Analysis of Chemical Hardness with Spectral-Like Resolution by Mihai V. Putz

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On the Nature of Interplay among Major Flexibility Channels in Molecular Rotors by M. S. A. Abdel-Mottaleb

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Synthesis of Some Pyrimidine, Pyrazole, and Pyridine Derivatives and Their Reactivity Descriptors by Nour E. A. Abd El-Sattar, Eman H. K. Badawy, M. S. A. Abdel-Mottaleb

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Impact of Aqueous Extract Artemisia Herba-Alba Leaves as a Green Inhibitor against Acid Activation of 2024 Aluminum Alloy by Nacer Hechiche, Gérald Culioli, Abdelaziz Kadri, Dalila Boughrara, Amar Saal, F. Xavier Perrin

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Hessian QM9: A quantum chemistry database of molecular Hessians in implicit solvents by Nicholas J. Williams, Lara Kabalan, Ljiljana Stojanovic, Viktor Zólyomi, Edward O. Pyzer-Knapp

“…Abstract A significant challenge in computational chemistry is developing approximations that accelerate ab initio methods while preserving accuracy. …”
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Comparison of Machine Learning Classification Methods for Determining the Geographical Origin of Raw Milk Using Vibrational Spectroscopy by Aimen El Orche, Amine Mamad, Omar Elhamdaoui, Amine Cheikh, Miloud El Karbane, Mustapha Bouatia

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Accelerating Multiple Compound Comparison Using LINGO-Based Load-Balancing Strategies on Multi-GPUs by Chun-Yuan Lin, Chung-Hung Wang, Che-Lun Hung, Yu-Shiang Lin

“…Compound comparison is an important task for the computational chemistry. By the comparison results, potential inhibitors can be found and then used for the pharmacy experiments. …”
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Understanding noble gas incorporation in mantle minerals: an atomistic study by Alfredo Lora, Paola Patron, Alin M. Elena, Neil L. Allan, Carlos Pinilla

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Unravelling the Methylene Blue Adsorption Mechanism on Doped and Nondoped Polyaniline: A Combined Molecular Modeling and Experimental Investigation by Souad Djellali, Amani Touati, Abderrahmane Semmeq, Maya Kebaili, Michael Badawi, Adrián Bonilla-Petriciolet

“…A multiscale investigation including computational chemistry calculations and experimental studies was performed to elucidate and understand the methylene blue (MB) adsorption on polyaniline (PANI) from an aqueous solution. …”
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Developing a Robust Model Based on the Gaussian Process Regression Approach to Predict Biodiesel Properties by Inna Pustokhina, Amir Seraj, Hafsan Hafsan, Seyed Mojtaba Mostafavi, S. M. Alizadeh

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Nano silica and meso silica extracted from rice husk waste utilized for enhancing leather properties by Ebtasam, Md. Nahid Bin Hasan, Rupok Kumar Nayak, Md. Ahsanul Haque Milon, Md. Farhad Ali

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Design of a TSR-based project learning strategy for biochemistry undergraduate teaching and research labs: a case study by Camille R. Reaux, Shelby A. Meche, Jordan M. Grider, Soundharya Dhanabal, Tarikul I. Milon, Feng Chen, Wu Xu

“…It can be further developed as a module for an integrated computational chemistry lecture course.…”
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A Green Approach to the Production of Hybrid Diindolylmethane-Phenylboronic Acids via a 3MCR: Promising Antineoplasic Molecules by Mónica Zarco Juarez, Joel Omar Martínez, Olivia Noguez Cordova, María Inés Nicolás Vazquez, Teresa Ramírez-Apan, Javier Pérez Flores, René Miranda Ruvalcaba, Gabriel Arturo Arroyo Razo

“…Finally, the products were also analyzed using computational chemistry in order to determine their most stable geometries and reactivities by computing the respective molecular electrostatic potentials.…”
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Structural tailoring of etoricoxib: A spectrochemical, medicinal and pharmacological study by Bakul Akter, Silvia Aishee, Abdullah Hridoy, Md. Mehedi Hasan Pulok, Mohammad Ariful Islam, Antu Biswas, Aurna Patwary, Majedul Hoque, MD. Sazidul Islam, Md. Nipatul Hasan Nirob, Faisal Islam Chowdhury, Monir Uzzaman

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