CombinatorixPy: Advancing mixture descriptors for computational chemistry by Rahil Ashtari Mahini, Gerardo Casanola-Martin, Stephen Szwiec, Simone A. Ludwig, Bakhtiyor Rasulev

Subjects: “…Computational chemistry…”
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Absorption Spectrum of Hydroperoxymethyl Thioformate: A Computational Chemistry Study by David Catalán-Fenollosa, Javier Carmona-García, Ana Borrego-Sánchez, Alfonso Saiz-Lopez, Daniel Roca-Sanjuán

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Computational Chemistry Study of pH-Responsive Fluorescent Probes and Development of Supporting Software by Ximeng Zhu, Yongchun Wei, Xiaogang Liu

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The interaction of metallic ions onto activated carbon surface using computational chemistry software by AL Paredes-Doig, A Pinedo-Flores, J Aylas-Orejón, D Obregón-Valencia, MR Sun Kou

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A computational chemistry-based approach to optimizing PD-1/PD-L1 inhibitors by Meijuan Zhai, Shiliang Ji, Haoran Hu, Yongjie Wu, Yi Shi, Ruifang Zhu, Yiguo Jiang, Yang Yang

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Characterization of the Interaction of a Novel Anticancer Molecule with PMMA, PCL, and PLGA Polymers via Computational Chemistry by Edwar D. Montenegro, Jamylle M. Nunes, Igor F. S. Ramos, Renata G. Almeida, Eufrânio N. da Silva Júnior, Márcia S. Rizzo, Edson C. da Silva-Filho, Alessandra B. Ribeiro, Heurison S. Silva, Marcília P. Costa

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Nucleophilic addition to carbonyl groups from qualitative to quantitative computational studies. A historical perspective by Eisenstein, Odile

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Investigating the Prospects of ChatGPT in Training Medicinal Chemists and the Development of Novel Drugs by Michell O. Almeida, Artur C. G. Soares, Gustavo H. M. Sousa, Witor R. Ferraz, Gustavo Trossini

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Evaluating Variational Quantum Eigensolver Approaches for Simplified Models of Molecular Systems: A Case Study on Protocatechuic Acid by Gleydson Fernandes de Jesus, Erico Souza Teixeira, Lucas Queiroz Galvão, Maria Heloísa Fraga da Silva, Mauro Queiroz Nooblath Neto, Bruno Oziel Fernandez, Amanda Marques de Lima, Eivson Darlivam Rodrigues de Aguiar Silva, Clebson dos Santos Cruz

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Computational and experimental exploration of morpholine pendent 2-hydrazineyl thiazole: Insights from DFT, ADME profiling, antifungal efficacy and molecular docking analyses by Vishnu A. Adole, I.Antony Danish, J.Jebasingh Kores, J.Winfred Jebaraj, S. Janani, Suresh K. Ghotekar, Rakesh D. Amrutkar

Subjects: “…Computational chemistry…”
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Novel Thiazole Derivatives of Medicinal Potential: Synthesis and Modeling by Nour E. A. Abdel-Sattar, Abeer M. El-Naggar, M. S. A. Abdel-Mottaleb

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Bonded Excimer in Stacked Cytosines: A Semiclassical Simulation Study by Weifeng Wu, Shuai Yuan, Jiajie She, Yusheng Dou, Roland E. Allen

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Theoretical Studies on the Design of Benzo[1,2-c:4,5-c’]bis[1,2,5]selenadiazole Acceptor-Based Organic Dyes by Taylor Dorlus, Jing Wang, Jerzy Leszczynski

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Computational Modeling of the Interaction of Silver Nanoparticles with the Lipid Layer of the Skin by Andrea Fabara, Sebastián Cuesta, Fernanda Pilaquinga, Lorena Meneses

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Dynamics in Photoexcited DNA Bases and Related Molecules by Yusheng Dou, Zhisong Wang, Fuli Li, Roland E. Allen

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Molecular Structure and Electronic Properties of Porphyrin-Thiophene-Perylene Using Quantum Chemical Calculation by Tatiya Chokbunpiam, Patchanita Thamyongkit, Oraphan Saengsawang, Supot Hannongbua

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Two dimensional confinement induced discontinuous chain transitions for augmented electrocaloric cooling by Fang Wang, Zhong-Ye Wang, Yao-Rong Luo, Ming-Ding Li, Yu-Rong Yang, Wei Li, Xiao-Liang Wang, Tiannan Yang, Qun-Dong Shen

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Computation of Vertex Degree-Based Molecular Descriptors of Hydrocarbon Structure by Zeeshan Saleem Mufti, Rukhshanda Anjum, Ayesha Abbas, Shahbaz Ali, Muhammad Afzal, Ashraful Alam

“…The prognostication of physical, chemical, and biological attributes of organic compounds is an important and still unsolved problem of computational chemistry. Topological index is the tool to predict the physicochemical properties such as boiling point, melting point, density, viscosity, and polarity of organic compounds. …”
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DFT Studies of Caffeic Acid Antioxidant: Molecular Orbitals and Composite Reactivity Maps Correlation with Photophysical Characteristics and Photochemical Stability by M. S. A. Abdel-Mottaleb

“…This paper describes experimentally verifiable computational chemistry results of the environmentally benign caffeic acid (CA) antioxidant. …”
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Molecular dynamics and machine learning unlock possibilities in beauty design—A perspective by Yuzhi Xu, Haowei Ni, Fanyu Zhao, Qinhui Gao, Ziqing Zhao, Chia-Hua Chang, Yanran Huo, Shiyu Hu, Yike Zhang, Radu Grovu, Hermione He, John Z. H. Zhang, Yuanqing Wang

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