Exploring Computational Chemistry with ChemCompute [PDF]
, 2023 In this article, we review ChemCompute, a free web platform providing access to various open-source electronic structure and molecular dynamics software packages for exploring the structure and properties of chemical systems.
Kaushik, Talukdar +1 more
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Virtual computational chemistry teaching laboratories – hands-on at a distance [PDF]
, 2021 The COVID-19 pandemic disrupted chemistry teaching practices globally as many courses were forced online necessitating adaptation to the digital platform.
Thomas M. , Soini +14 more
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CalcUS: An Open-Source Computational Chemistry Web Platform [PDF]
, 2021 Computational chemistry is an increasingly active field due to the improvement of computing resources and theoretical tools. However, its use remains usually limited to technically-inclined users due to the technical challenges of preparing, launching ...
Claude, Legault, Raphaël, Robidas
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Computational Insights into Industrial Chemistry [PDF]
, 2020 This brief Editorial is dedicated to announcing the Special Issue “Computational Insights into Industrial Chemistry”. The Special Issue covers the most recent progress in the rapidly growing field of computational chemistry, and the ...
Alexander S. Novikov
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Computational High-Pressure Chemistry: Ab Initio Simulations of Atoms, Molecules and Extended Materials in the Gigapascal Regime [PDF]
, 2023 The field of liquid-phase and solid-state high-pressure chemistry has exploded since the advent of the diamond anvil cell, an experimental technique that allows the application of pressures up to several hundred gigapascal.
Felix, Zeller +3 more
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Free and open source software for computational chemistry education [PDF]
, 2022 Publisher Copyright: © 2022 The Authors. WIREs Computational Molecular Science published by Wiley Periodicals LLC.After decades of waiting, computational chemistry for the masses is finally here.
Susi, Lehtola +5 more
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Foregrounding the code: Computational chemistry instructional activities using a highly readable fluid simulation code [PDF]
, 2022 Most computational chemistry instructional activities are based around students running chemical simulations via a graphical user interface (GUI). GUI-based activities offer many advantages, as they enable students to run chemical simulations with a few ...
David, Santiago +4 more
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OpenChem: A Deep Learning Toolkit for Computational Chemistry and Drug Design [PDF]
, 2020 Deep learning models have demonstrated outstanding results in many data-rich areas of research, such as computer vision and natural language processing.
Alexander, Tropsha +3 more
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Computational Chemistry and Catalysis: Prediction and Design [PDF]
, 2023 The combination of computational chemistry and catalysis is an insightful approach that can be utilized to predict and design a catalyst, its function and the outcome of the catalytic chemical reaction that this catalyst activates in terms of activity ...
Salah-Eddine Stiriba
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Developing technological pedagogical science knowledge through educational computational chemistry: a case study of pre-service chemistry teachers’ perceptions [PDF]
, 2020 The purpose of this descriptive case study was to develop pre-service chemistry teachers’ Technological Pedagogical Science Knowledge (TPASK) through novel computational chemistry modules.
Bahamonde Padilla, Victor +6 more
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