Computational Chemistry Column: Vibrating Molecules on Your Computer Screen by Daniel Huber

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Editorial: Advances in Density Functional Theory and Beyond for Computational Chemistry by Wei Hu, Wei Hu, Mohan Chen

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Progresses Towards the Advanced Computational Chemistry of Increasingly Complex Systems by Jacques Weber

Subjects: “…Computational chemistry…”
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Recent updates in click and computational chemistry for drug discovery and development by Jiang Hong Cai, Xuan Zhe Zhu, Peng Yue Guo, Peter Rose, Xiao Tong Liu, Xia Liu, Yi Zhun Zhu, Yi Zhun Zhu

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Computational Chemistry: What Does Industry Expect from Academia? by J. Weber, H. Huber, H. P. Weber

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Investigation of ammonium nitrate contaminants based on computational chemistry approach by Eleonora Menicacci, Patricia Rotureau, Guillaume Fayet, Carlo Adamo

“…The aim of this study is to identify possible common reaction pathways inside of each category to finally build a predictive tool able to determine if a contaminant may involve a chemical incompatibility with AN or not, with the help of computational chemistry approach.…”
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Matrix metalloproteinases and their considerations in Dentistry from the field of computational chemistry by Antonio José Díaz Caballero, Darío Mendez Cuadro, Emiliano Rafael Martinez Serrano, Jennifer Orozco Páez, Margarita Rosa Velásquez Martínez

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From Macromolecules to Electrons - Grand Challenges in Theoretical and Computational Chemistry by Thomas S. Hofer

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Promoting Significant Learning: A Case Study in Computational Chemistry by Ruben Dario Parra

Subjects: “…Effective teaching, computational chemistry, course design, significant learning.…”
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GoodVibes: automated thermochemistry for heterogeneous computational chemistry data by Luchini, G, Alegre-Requena, J, Funes-Ardoiz, I, Paton, RS

Quantum chemical exercise linking computational chemistry to general chemistry topics by Simpson Scott, Evanoski-Cole Ashley, Gast Kellie, Wedvik Madeleine C., Schneider Patrick W., Klingensmith Isaac

Subjects: “…computational chemistry…”
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Prediction of Partition Coefficients of Environmental Toxins Using Computational Chemistry Methods by David van der Spoel, Sergio Manzetti, Haiyang Zhang, Andreas Klamt

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PREPARATION OF REFLECTIVE PEDAGOGY PARADIGM LEARNING FOR THE LECTURERS BASED ON COMPUTATIONAL CHEMISTRY by Eko Yuliyanto, Fitria Fatichatul Hidayah, Enade Perdana Istyastono, Yosef Wijoyo, Titien Siwi Hartayu

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Acceleration of Mechanistic Investigation of Plant Secondary Metabolism Based on Computational Chemistry by Hajime Sato, Hajime Sato, Kazuki Saito, Kazuki Saito, Mami Yamazaki

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Computational Chemistry Column: Combined Quantum Mechanical and Molecular Mechanical Approaches by Tiziana Z. Mordasini, Walter Thiel

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The semantics of Chemical Markup Language (CML) for computational chemistry : CompChem by Phadungsukanan Weerapong, Kraft Markus, Townsend Joe A, Murray-Rust Peter

“…<p>Abstract</p> <p/> <p>This paper introduces a subdomain chemistry format for storing computational chemistry data called CompChem. It has been developed based on the design, concepts and methodologies of Chemical Markup Language (CML) by adding computational chemistry semantics on top of the CML Schema. …”
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Web-based computational chemistry education with CHARMMing I: Lessons and tutorial. by Benjamin T Miller, Rishi P Singh, Vinushka Schalk, Yuri Pevzner, Jingjun Sun, Carrie S Miller, Stefan Boresch, Toshiko Ichiye, Bernard R Brooks, H Lee Woodcock

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Tabu search based global optimization algorithms for problems in computational chemistry by Grebner Christoph, Becker Johannes, Weber Daniel, Engels Bernd

Differentiable matrix product states for simulating variational quantum computational chemistry by Chu Guo, Yi Fan, Zhiqian Xu, Honghui Shang

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Current trends of chemoinformatics and computer chemistry in drug design: A review by Iryna Myrko, Taras Chaban, Yuriy Demchuk, Yana Drapak, Ihor Chaban, Iryna Drapak, Mariana Pankiv, Vasyl Matiychuk

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