scholarly journals Machine learning of solvent effects on molecular spectra and reactions

2021 ◽  
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Kristof T Schütt ◽  
Klaus Robert Mueller
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Machine Learning ◽  
Solvent Effects ◽  
Theoretical Chemistry ◽  
Molecular Spectra ◽  
Complex Chemical ◽  
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Fast and accurate simulation of complex chemical systems in environments such as solutions is a long standing challenge in theoretical chemistry. In recent years, machine learning has extended the boundaries...

scholarly journals Combining Machine Learning and Computational Chemistry for Predictive Insights Into Chemical Systems

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Valentin Vassilev-Galindo ◽  
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Stefan Chmiela ◽  
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Machine Learning ◽  
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scholarly journals Topology-based Visualization of Transformation Pathways in Complex Chemical Systems

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Analysis of the Bromate−Sulfite−Ferrocyanide pH Oscillator Using the Particle Filter: Toward the Automated Modeling of Complex Chemical Systems

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Vol 114 (37) ◽  
pp. 10090-10096 ◽  
Author(s):  
Naoya Sato ◽  
Hiroshi H. Hasegawa ◽  
Rika Kimura ◽  
Yoshihito Mori ◽  
Noriaki Okazaki
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Complex Chemical ◽  
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scholarly journals From Supramolecular Chemistry to Complex Chemical Systems

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Nicolas Giuseppone
Keyword(s):  
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Complex Chemical ◽  
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Multi-Species Multi-Channel (MSMC): An Ab Initio- based Parallel Thermodynamic and Kinetic Code for Complex Chemical Systems

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Hieu T. Nguyen ◽  
Nghia Truong ◽  
Thong N.-M. Le ◽  
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Keyword(s):  
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Complex Chemical ◽  
Chemical Systems
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