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Parallel Computing, 2000 This chapter focuses on computational chemistry, which is explained as using computers to calculate chemistry, such as molecular properties, reaction rate, fundamental properties of a system, or theoretical models as basis for calculating other properties.
McKoy, Vincent, Truhlar, Donald G.
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A Perspective on Sustainable Computational Chemistry Software Development and Integration. [PDF]
J Chem Theory Comput, 2023 Di Felice R +24 more
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Journal on Applied and Chemical PhysicsComputational chemistry serves as a powerful tool for analyzing catalytic systems and molecular properties without the need for extensive laboratory experimentation. Leveraging modern electronic structure theory and density functional theory (DFT), researchers can model catalysts, predict activation energies, evaluate site reactivity, and calculate ...
Arnold, J. O.
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Computational Chemistry Strategies to Investigate the Antioxidant Activity of Flavonoids-An Overview. [PDF]
MoleculesWang Y +5 more
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Computational Chemistry Column: Computers in Chemistry Teaching
CHIMIA, 1991 J. Weber, H. Huber, H. P. Weber
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Deepmol: an automated machine and deep learning framework for computational chemistry. [PDF]
J CheminformCorreia J, Capela J, Rocha M.
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Text Mining and Computational Chemistry Reveal Trends in Applications of Laser Desorption/Ionization Techniques to Small Molecules. [PDF]
J Am Soc Mass SpectromBergman NP +3 more
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Combining Machine Learning and Computational Chemistry for Predictive Insights Into Chemical Systems [PDF]
Chemical Reviews, 2021 John A Keith +2 more
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