Session Computational Chemistry

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Mathematical Optimization in Machine Learning for Computational Chemistry by Ana Zekić

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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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Hypergraph models of hydrocarbon molecules and their applications in computer chemistry by M. I. Skvortsova, I. I. Fashutdinova, N. A. Mikhailova

Subjects: “…hypergraph, graph invariants, hypergraph invariants, computer chemistry, structure–property relationships, saturated hydrocarbons.…”
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Mass Spectrometry Identification and Computational Chemistry Study of Fluoromethcathinone Isomers by Xiao-wei LI, Xiang-li LIN, Xuan-yu ZHOU, Xing KE, Yi-lei FAN, Yu XU, Jia-wei XU

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Practical exploration of quantum computational chemistry simulation in the field of batteries by Zhao Tongge, Chen Yue, Yu Chunlin, Lu Yuhu, Lv Qiwen, Wu Jiajie, Cao Xi, Zhou Peng, Zhang Lufeng, Zheng Ping, Shi Jinjing

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Deepmol: an automated machine and deep learning framework for computational chemistry by João Correia, João Capela, Miguel Rocha

“…Abstract The domain of computational chemistry has experienced a significant evolution due to the introduction of Machine Learning (ML) technologies. …”
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Replacing Animal Testing by Virtual Experiments: A Challenge in Computational Chemistry by Angelo Vedani

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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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DFT-metadynamics insights on the origin of the oxygen evolution kinetics at the (100)-WSe2 surface by Fabrizio Creazzo, Kevin Sivula, Sandra Luber

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Study of the Stability, Solubility and Geometry of the Complex of Inclusion β-CD with Nimesulide by Computer Chemistry Methods by Ekaterina S. Barteneva, Pavel Y. Andreev, Elena V. Grekhneva, Kirill S. Efanov

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Large Language Models, Computational Chemistry, and Digital Reticular Chemistry: A Perspective and Proposed Workflow by Abdullah A. AlGhamdi

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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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Computational-Chemistry-Based Prediction of Near-Infrared Rhodamine Fluorescence Peaks with Sub-12 nm Accuracy by Qinlin Yuan, Hanwei Wang, Pingping Sun, Chaoyuan Zeng, Weijie Chi

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Target screening and optimization of candidate compounds for breast cancer treatment using bioinformatics and computational chemistry approaches by Jian Xu, Xue Li, Yiduo Jia, Yiduo Jia

“…ObjectivesThis study aimed to identify critical therapeutic targets and design potent antitumor compounds for breast cancer treatment through an integrated bioinformatics and computational chemistry approach.MethodsWe conducted initial screening and target intersection analysis to identify potential protein targets, highlighting the adenosine A1 receptor as a key candidate. …”
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Mixing temperature optimization and modification mechanism of medical masks modified asphalt: Insights from computational chemistry by Heyang Ding, Hongren Gong, Lin Cong

“…Traditional selection method overly relies on trial-and-error experiment, neglecting the convenience offered by computational chemistry. Furthermore, previous literature lacks precise elucidation of MMA’s physical modification mechanism, especially concerning the binding mode and energy composition. …”
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Accuracy and feasibility analysis of computational chemistry in drug spectral simulation—a case study of acetylsalicylic acid by Haitao Cao, Junjian Zeng, Lixin Xue

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Discovery of materials for solar thermochemical hydrogen combining machine learning, computational chemistry, experiments and system simulations by Jonathan Perry, Laura Molina, Alberto de la Calle, Raul Peño, Timothy W. Jones, M. Verónica Ganduglia-Pirovano, Silvia Jiménez-Fernández, Scott W. Donne, Juan M. Coronado, Alicia Bayon

“…Abstract This study integrates first-principles calculations, computational chemistry, system simulations, experiments, and machine learning to identify redox perovskite oxides for solar thermochemical hydrogen production. …”
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THE INTEGRATION OF COMPUTATIONAL CHEMISTRY TO SUPPORT INTERACTIVE LEARNING MEDIA FOR SENIOR HIGHSCHOOL: AN INNOVATIVE STRATEGY TO IMPLEMENT ‘KURIKULUM MERDEKA’ by Kautsar Ul Haq, Alfinda Novi Kristanti, Hery Suwito, Nanik Siti Aminah, R. Aryabraga Rusdipoetra, Fariz Rizky Alfian, Syarifah Asyura

Subjects: “…computational chemistry…”
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Theoretical indications on the relationship between pyrogallol[4]arenes dynamics of assembling and geometry by Robert A. Cazar, F. Javier Torres

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