Quantum coherences are the primary signatures of nonadiabatic dynamics in biological complexes, yet their unambiguous detection remains a challenge. Conventional time-resolved spectroscopies rely on temporal beating patterns that are inherently convoluted with population-relaxation dynamics and instrumental artifacts,...
Deependra Jadoun, V. M. Freixas, Sankaran Ramesh et al.· Journal of the American Chem...· 0 citations
Molecular dynamics simulations provide a computational microscope for atomic scale processes but remain restricted to relatively small spatial and temporal scales. Coarse-grained models extend their reach by representing groups of atoms as effective interaction sites. The number of particles is systematically reduced b...
Patrick G. Sahrmann, N. Lubbers, B. Nebgen et al.· 0 citations
The Active Learning Framework (ALF), an open-source Python package designed to streamline the design and deployment of MLIP training datasets on High Performance Computing resources, is introduced, illustrating ALF’s effectiveness in compiling datasets that capture essential chemical and structural regimes.
V. Grizzi, P. Lohr, Nikita Fedik et al.· Journal of Chemical Theory a...· 1 citation
New methods and workflows to overcome the challenges inherent to automating unrestricted coupled cluster calculations are developed and a transferable MLIP for gas-phase reactions, trained on unrestricted CCSD(T) data is developed.
Alice E. A. Allen, Rui Li, Sakib Matin et al.· Journal of Chemical Theory a...· 0 citations
We use cookies to run the site and, with your consent, for analytics and to show ads.
See our Cookie Policy.
