70 citations
- Aix-Marseille UniversitéFR11 papers
- Centre National de la Recherche ScientifiqueFR9 papers
- Institut Universitaire de FranceFR7 papers
- Xiamen UniversityCN4 papers
- University of WarsawPL3 papers
- Charles UniversityCZ2 papers
- Czech Academy of Sciences, Heyrovsky InstituteCZ2 papers
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7 papers · 1 filter
Roadmap for Molecular Benchmarks in Nonadiabatic Dynamics
Léon E. Cigrang, Basile F. E. Curchod, Rebecca A. Ingle +42
Simulating the coupled electronic and nuclear response of a molecule to light excitation requires the application of nonadiabatic molecular dynamics. However, when faced with a spe…
Extending non-adiabatic rate theory to strong electronic couplings in the Marcus inverted regime
Thomas P Fay
Electron transfer reactions play an essential role in many chemical and biological processes. Fermi's Golden rule, which assumes that the coupling between electronic states is smal…
A simple approach to rotationally invariant machine learning of avector quantity
Jakub Martinka, Marek Pederzoli, Mario Barbatti +2
Unlike with the energy, which is a scalar property, machine learning (ML) predictions of vector or tensor properties poses the additional challenge of achieving proper invariance (…
MLatom software ecosystem for surface hopping dynamics in Python with quantum mechanical and machine learning methods
Lina Zhang, Sebastian V. Pios, Mikołaj Martyka +7
We present an open-source MLatom@XACS software ecosystem for on-the-fly surface hopping nonadiabatic dynamics based on the Landau-Zener-Belyaev-Lebedev (LZBL) algorithm. The dynami…
MLatom 3: Platform for machine learning-enhanced computational chemistry simulations and workflows
Pavlo O. Dral, Fuchun Ge, Yi-Fan Hou +15
Machine learning (ML) is increasingly becoming a common tool in computational chemistry. At the same time, the rapid development of ML methods requires a flexible software framewor…
Probing the electronic structure and photophysics of thiophene-diketopyrrolopyrrole derivatives in solution
Daniel W Polak, Mariana T do Casal, Josene M Toldo +7
Diketopyrrolopyrroles are a popular class of electron-withdrawing unit in optoelectronic materials. When combined with electron donating side-chain functional groups such as thioph…