相关论文: Sequential Flipping: A Donor-Acceptor Exchange Mec…
Ab initio molecular dynamics (AIMD) with hybrid density functionals and plane wave basis is computationally expensive due to the high computational cost of exact exchange energy evaluation. Recently, we proposed a strategy to combine…
The nuclear tunneling crossover temperature ($T_c$) of hydrogen transfer reactions in supported molecular-switch architectures can lie close to room temperature. This calls for the inclusion of nuclear quantum effects (NQE) in the…
For the theoretical screening of Singlet Fission (SF) rates in molecular aggregates, commonly dimer model systems are employed. However, there is experimental evidence, that the SF process proceeds from the $^{1}$(TT) state via an…
We present a molecular-dynamics study of the solvent reorganization energy of electron transfer in supercooled water. We observe a sharp decrease of the reorganization energy at a temperature identified as the temperature of structural…
Clarification of the detailed mechanisms involved in the DNA polymorphism is an important challenge for computational molecular biophysics. This paper reports about reversible A/B transitions in DNA observed in silico in a simulated…
We compare charge transitions on a deterministic single P donor in silicon using radio frequency reflectometry measurements with a tunnel coupled reservoir and DC charge sensing using a capacitively coupled single electron transistor (SET).…
Enhanced dynamical fluctuations of RNAs, facilitated by a network of water molecules with strong interactions with RNA, are suspected to be critical in their ability to respond to a variety of cellular signals. Using atomically detailed…
The D-wave processor is a partially controllable open quantum system which exchanges energy with its surrounding environment (in the form of heat) and with the external time dependent control fields (in the form of work). Despite being…
In this paper, we present a complete Data Acquisition System (DAQ) together with the readout mechanisms for the J-PET tomography scanner. In general detector readout chain is constructed out of Front-End Electronics (FEE), measurement…
This paper presents the novel Droop-e grid-forming inverter control strategy, which establishes an active power-frequency relationship based on an exponential function of the inverter power dispatch. The advantages of this control strategy…
The JPEG2000 standard defines the discrete wavelet transform (DWT) as a linear space-to-frequency transform of the image domain in an irreversible compression. This irreversible discrete wavelet transform is implemented by FIR filter using…
We propose a physically motivated decomposition of DFT 3-body nonadditive interaction energies into the exchange and density-deformation (polarization) components. The exchange component represents the effect of the Pauli exclusion in the…
An electrode contact-related mechanism for the operational instability of organic electronic devices is proposed and confirmed via observation of a water-induced change in charge-injection barrier eights at the…
Chemical looping water splitting systems operate at relatively high temperatures (450-800 degree C) to produce, purify, or store hydrogen by the cyclic reduction and oxidation (redox) of a solid oxygen carrier. Therefore, to improve…
It is demonstrated that SC mechanism of doped Fe-based compounds is characteristic for itinerant electron systems with coexistence of both (e-e)- and (e-h)-pairing arising due to electron-phonon and Coulomb interactions, respectively. The…
Photo-induced excited-state energy transfer (EET) processes play an important role in the solar energy conversions. The phenylene ethynylene (PE) dendrimers display great potential in improving the efficiency of solar cells, because of…
Proton transport (PT) in bulk liquid water and within a thin water-filled carbon nanotube has been examined with ab initio pathintegral molecular dynamics (PIMD). Barrierless proton transfer is observed in each case when quantum nuclear…
Next activity prediction in predictive business process monitoring is crucial for operational efficiency and informed decision-making. While machine learning and Artificial Intelligence have achieved promising results, challenges remain in…
We present first-principles total-energy electronic-structure calculations that provide the microscopic mechanism of the adatom interchange reaction on the Sn- and Pb-covered Ge(111)-(2x8) and the Sb-covered Si(111)-(7x7) surfaces with and…
Phytoplankton absorb and scatter light in unique ways, subtly altering the color of water, changes that are often minor for human eyes to detect but can be captured by sensitive ocean color instruments onboard satellites from space.…