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Journal of Chemical Theory and Computation
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June 21, 2023
Modeling Charge Transport in Organic Semiconductors Using Neural Network Based Hamiltonians and Forces
Philipp M Dohmen, Mila Krämer, Patrick Reiser, et al.
Chemical Science
|
November 23, 2020
Machine learning dihydrogen activation in the chemical space surrounding Vaska's complex
Pascal Friederich, Gabriel Dos Passos Gomes, Riccardo De Bin, et al.
Physical Review Letters
|
January 14, 2017
Charge Transport by Superexchange in Molecular Host-Guest Systems
Franz Symalla, Pascal Friederich, Andrea Massé, et al.
Chemical Science
|
February 16, 2024
Substituting density functional theory in reaction barrier calculations for hydrogen atom transfer in proteins
Kai Riedmiller, Patrick Reiser, Elizaveta Bobkova, et al.
Frontiers in Chemistry
|
January 10, 2022
De Novo Calculation of the Charge Carrier Mobility in Amorphous Small Molecule Organic Semiconductors
Simon Kaiser, Tobias Neumann, Franz Symalla, et al.
Advanced Materials (Deerfield Beach, Fla.)
|
September 13, 2021
Phase-Property Diagrams for Multicomponent Oxide Systems toward Materials Libraries
Leonardo Velasco, Juan S Castillo, Mohana V Kante, et al.
Journal of Chemical Information and Modeling
|
August 10, 2025
Advancing Aqueous Solubility Prediction: A Machine Learning Approach for Organic Compounds Using a Curated Data Set
Mushtaq Ali, Sylvia Vanderheiden, Christoph W Grathwol, et al.
Journal of Cheminformatics
|
February 26, 2025
Infrared spectrum analysis of organic molecules with neural networks using standard reference data sets in combination with real-world data
Dev Punjabi, Yu-Chieh Huang, Laura Holzhauer, et al.
Angewandte Chemie (International Ed. in English)
|
February 1, 2022
MOF Synthesis Prediction Enabled by Automatic Data Mining and Machine Learning
Yi Luo, Saientan Bag, Orysia Zaremba, et al.
ACS Applied Materials & Interfaces
|
April 11, 2024
Design of Modified Polymer Membranes Using Machine Learning
Sarah Glass, Martin Schmidt, Petra Merten, et al.
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of 6
Search research articles
Search
Showing results (21-30 of 52) with videos related to
Sort By:
Page
of 6
Journal of Chemical Theory and Computation
|
June 21, 2023
Modeling Charge Transport in Organic Semiconductors Using Neural Network Based Hamiltonians and Forces
Philipp M Dohmen, Mila Krämer, Patrick Reiser, et al.
Chemical Science
|
November 23, 2020
Machine learning dihydrogen activation in the chemical space surrounding Vaska's complex
Pascal Friederich, Gabriel Dos Passos Gomes, Riccardo De Bin, et al.
Physical Review Letters
|
January 14, 2017
Charge Transport by Superexchange in Molecular Host-Guest Systems
Franz Symalla, Pascal Friederich, Andrea Massé, et al.
Chemical Science
|
February 16, 2024
Substituting density functional theory in reaction barrier calculations for hydrogen atom transfer in proteins
Kai Riedmiller, Patrick Reiser, Elizaveta Bobkova, et al.
Frontiers in Chemistry
|
January 10, 2022
De Novo Calculation of the Charge Carrier Mobility in Amorphous Small Molecule Organic Semiconductors
Simon Kaiser, Tobias Neumann, Franz Symalla, et al.
Advanced Materials (Deerfield Beach, Fla.)
|
September 13, 2021
Phase-Property Diagrams for Multicomponent Oxide Systems toward Materials Libraries
Leonardo Velasco, Juan S Castillo, Mohana V Kante, et al.
Journal of Chemical Information and Modeling
|
August 10, 2025
Advancing Aqueous Solubility Prediction: A Machine Learning Approach for Organic Compounds Using a Curated Data Set
Mushtaq Ali, Sylvia Vanderheiden, Christoph W Grathwol, et al.
Journal of Cheminformatics
|
February 26, 2025
Infrared spectrum analysis of organic molecules with neural networks using standard reference data sets in combination with real-world data
Dev Punjabi, Yu-Chieh Huang, Laura Holzhauer, et al.
Angewandte Chemie (International Ed. in English)
|
February 1, 2022
MOF Synthesis Prediction Enabled by Automatic Data Mining and Machine Learning
Yi Luo, Saientan Bag, Orysia Zaremba, et al.
ACS Applied Materials & Interfaces
|
April 11, 2024
Design of Modified Polymer Membranes Using Machine Learning
Sarah Glass, Martin Schmidt, Petra Merten, et al.
Page
of 6