Research Topic
electronic structure
3 publications exploring this topic
2021
2021
cited 33
Machine learned Hückel theory: Interfacing physics and deep neural networks
The Journal of Chemical Physics , 154 (2021)
Ml Potentials
Quantum Chemistry
Ai For Science
2008
2008
Efficient and accurate ab initio prediction of thermodynamic parameters for intermolecular complexes
Chemical Physics Letters (2008)
Quantum Chemistry
2004
2004
Modeling the Gas-Phase Reduction of Nitrobenzene to Nitrosobenzene by Iron Monoxide: A Density Functional Theory Study
The Journal of Physical Chemistry A (2004)
Quantum Chemistry
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