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Combining Machine Learning and Computational Chemistry for Predictive Insights Into Chemical Systems [PDF]
Machine learning models are poised to make a transformative impact on chemical sciences by dramatically accelerating computational algorithms and amplifying insights available from computational chemistry methods.
Alexandre Tkatchenko+2 more
exaly +4 more sources
Theoretical and Computational Chemistry [PDF]
Computer-based and theoretical approaches to chemical problems can provide atomistic understanding of complex processes at the molecular level.
Markus Meuwly
doaj +6 more sources
Special Collection: Computational Chemistry [PDF]
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
doaj +10 more sources
A Perspective on Sustainable Computational Chemistry Software Development and Integration. [PDF]
The power of quantum chemistry to predict the ground and excited state properties of complex chemical systems has driven the development of computational quantum chemistry software, integrating advances in theory, applied mathematics, and computer ...
Di Felice R+24 more
europepmc +2 more sources
MLatom 3: A Platform for Machine Learning-Enhanced Computational Chemistry Simulations and Workflows. [PDF]
Machine learning (ML) is increasingly becoming a common tool in computational chemistry. At the same time, the rapid development of ML methods requires a flexible software framework for designing custom workflows.
Dral PO+17 more
europepmc +3 more sources
Computational Chemistry Column: Computers in Chemistry Teaching
J. Weber, H. Huber, H. P. Weber
doaj +6 more sources
The OpenMolcas Web: A Community-Driven Approach to Advancing Computational Chemistry. [PDF]
The developments of the open-source OpenMolcas chemistry software environment since spring 2020 are described, with a focus on novel functionalities accessible in the stable branch of the package or via interfaces with other packages.
Li Manni G+107 more
europepmc +2 more sources
Open-Source Machine Learning in Computational Chemistry. [PDF]
The field of computational chemistry has seen a significant increase in the integration of machine learning concepts and algorithms. In this Perspective, we surveyed 179 open-source software projects, with corresponding peer-reviewed papers published ...
Hagg A, Kirschner KN.
europepmc +2 more sources
With the advent of supercomputers, modern computational chemistry algorithms and codes, a powerful tool was created to help fill NASA's continuing need for information on the properties of matter in hostile or unusual environments.
Arnold, J. O.
core +8 more sources
Best-Practice DFT Protocols for Basic Molecular Computational Chemistry. [PDF]
Nowadays, many chemical investigations are supported by routine calculations of molecular structures, reaction energies, barrier heights, and spectroscopic properties.
Bursch M, Mewes JM, Hansen A, Grimme S.
europepmc +2 more sources