Simulation of a Diels-Alder reaction on a quantum computer
- Ieva Liepuoniute
- Mario Motta
- et al.
- 2024
- Physical Chemistry Chemical Physics
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29 results at Physical Chemistry Chemical Physics
Ultrafast fragmentation of highly-excited doubly-ionized deoxyribose: role of the liquid water environment
- Marie-Anne Hervé du Penhoat
- Alexandre Souchaud
- et al.
- 2024
- Physical Chemistry Chemical Physics
Developing semi-empirical water model for efficiently simulating temperature-dependent chemisorption of CO2 in amine solvents
- Binquan Luan
- James L. McDonagh
- 2024
- Physical Chemistry Chemical Physics
A re-evaluation of diffraction from Si(111) 7 × 7: decoding the encoded phase information in the 7 × 7 diffraction pattern
- J. E. Demuth
- 2021
- Physical Chemistry Chemical Physics
Structure-based lead optimization of herbal medicine rutin for inhibiting SARS-CoV-2's main protease
- Tien Huynh
- Haoran Wang
- et al.
- 2020
- Physical Chemistry Chemical Physics
Quantum simulation of electronic structure with a transcorrelated Hamiltonian: Improved accuracy with a smaller footprint on the quantum computer
- Mario Motta
- Tanvi P. Gujarati
- et al.
- 2020
- Physical Chemistry Chemical Physics
Quantum equilibration of the double-proton transfer in a model system porphine
- Guillermo Albareda
- Arnau Riera
- et al.
- 2020
- Physical Chemistry Chemical Physics
Optical absorption properties of metal-organic frameworks: Solid state: Versus molecular perspective
- Maria Fumanal
- Clémence Corminboeuf
- et al.
- 2020
- Physical Chemistry Chemical Physics
Powerful, transferable representations for molecules through intelligent task selection in deep multitask networks
- Clyde Fare
- Lukas Turcani
- et al.
- 2020
- Physical Chemistry Chemical Physics
Correlation effects in parallel tempering and the role of the swapping frequency
- Ivano Tavernelli
- 2020
- Physical Chemistry Chemical Physics