Zobrazeno 1 - 10
of 507
pro vyhledávání: '"Kleinekathöfer, Ulrich"'
Autor:
Lyu, Dongyu, Holzenkamp, Matthias, Vinod, Vivin, Holtkamp, Yannick Marcel, Maity, Sayan, Salazar, Carlos R., Kleinekathöfer, Ulrich, Zaspel, Peter
Natural light-harvesting antenna complexes efficiently capture solar energy using chlorophyll, i.e., magnesium porphyrin pigments, embedded in a protein matrix. Inspired by this natural configuration, artificial clay-porphyrin antenna structures have
Externí odkaz:
http://arxiv.org/abs/2410.20551
Machine learning interatomic potentials (MLIPs) have seen significant advances as efficient replacement of expensive quantum chemical calculations. Uncertainty estimations for MLIPs are crucial to quantify the additional model error they introduce an
Externí odkaz:
http://arxiv.org/abs/2410.20398
Publikováno v:
J. Chem. Phys. 161, 134101 (2024)
Although recent advances in simulating open quantum systems have lead to significant progress, the applicability of numerically exact methods is still restricted to rather small systems. Hence, more approximate methods remain relevant due to their co
Externí odkaz:
http://arxiv.org/abs/2410.04294
Machine learning (ML) provides access to fast and accurate quantum chemistry (QC) calculations for various properties of interest such as excitation energies. It is often the case that high accuracy in prediction using an ML model, demands a large an
Externí odkaz:
http://arxiv.org/abs/2312.05661
The accurate but fast calculation of molecular excited states is still a very challenging topic. For many applications, detailed knowledge of the energy funnel in larger molecular aggregates is of key importance requiring highly accurate excited stat
Externí odkaz:
http://arxiv.org/abs/2305.11292
Light harvesting as the first step in photosynthesis is of prime importance for life on earth. For a theoretical description of photochemical processes during light harvesting, spectral densities are key quantities. They serve as input functions for
Externí odkaz:
http://arxiv.org/abs/2104.05034
Autor:
Acharya, Abhishek, Jana, Kalyanashis, Gurvic, Dominik, Zachariae, Ulrich, Kleinekathöfer, Ulrich
Publikováno v:
In Biophysical Journal 25 July 2023 122(14):2996-3007
Autor:
Rahman, Hasan, Kleinekathoefer, Ulrich
The time evolution in open quantum systems, such as a molecular aggregate in contact with a thermal bath, still poses a complex and challenging problem. The influence of the thermal noise can be treated using a plethora of schemes, several of which d
Externí odkaz:
http://arxiv.org/abs/1904.06982
Publikováno v:
In BBA - Biomembranes February 2023 1865(2)
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