Computational Insights into Industrial Chemistry
Computation, 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 application of ...
Alexander S. Novikov
doaj +2 more sources
Special Collection: Computational Chemistry [PDF]
ChemistryOpen, 2019 Chemists know well the value of an experimental or a theoretical result, but what is the value of a computational result? Simulation is neither theory nor experience, nor a mere calculation tool, but a genuine way of approaching reality that is ...
Prof. Dr. Miquel Solà +2 more
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Digichem: Computational Chemistry For Everyone [PDF]
Digital DiscoveryWe describe a new tool for the efficient management of computational chemistry. Digichem is a program that automates and simplifies nearly the entire computational pipeline, including large-scale batch submission of calculations, analysis and results parsing, the generation of 3D density plots and 2D graphs of calculation data, storage and retrieval of
Oliver S. Lee +2 more
openaire +4 more sources
The Quixote project: Collaborative and Open Quantum Chemistry data management in the Internet age [PDF]
, 2011 Computational Quantum Chemistry has developed into a powerful, efficient, reliable and increasingly routine tool for exploring the structure and properties of small to medium sized molecules.
Echenique P +36 more
core +18 more sources
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
core +1 more source
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
core +1 more source
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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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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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
core +1 more source
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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