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Quantum computational chemistry [PDF]
Reviews of Modern Physics, 2020 Major updates: improvements to introduction and future work sections, added examples throughout, added additional references, streamlined sections on near-term ...
Sam Mcardle +2 more
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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
doaj +10 more sources
Combining Machine Learning and Computational Chemistry for Predictive Insights Into Chemical Systems [PDF]
Chemical Reviews, 2021 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
Computational Chemistry Column: Computers in Chemistry Teaching
CHIMIA, 1991 J. Weber, H. Huber, H. P. Weber
doaj +6 more sources
Theoretical and Computational Chemistry
CHIMIA, 2010 Computer-based and theoretical approaches to chemical problems can provide atomistic understanding of complex processes at the molecular level.
Markus Meuwly
doaj +4 more sources
Computational Chemistry for Kids
CHIMIA, 2000 This article aims to show that computational chemistry is not exclusively restricted to molecular energy and structure calculations but also includes chemical process control and reaction simulation.
Olivier Naef
doaj +3 more sources
Computational Chemistry at Novartis
CHIMIA, 2005 Computational approaches have become an integral part of modern drug discovery and medicinal chemistry. These approaches can be roughly classified into data/information mining (or filtering) and modelling/simulation methods. Taken together, they
Richard Lewis +6 more
doaj +4 more sources
Computing in Science & Engineering, 2000 Computational chemistry has come of age. With significant strides in computer hardware and software over the last few decades, computational chemistry has achieved full partnership with theory and experiment as a tool for understanding and predicting the behavior of a broad range of chemical, physical, and biological phenomena. The Nobel Prize award to
Truhlar, Donald G., McKoy, Vincent
openaire +4 more sources