Related papers: Energy Pooling Upconversion in Organic Molecular S…
We introduce an energy functional for ground-state electronic structure calculations. Its variables are the natural spin-orbitals of singlet many-body wave functions and their joint occupation probabilities deriving from controlled…
Intermittent renewable energy resources like wind and solar pose great uncertainty of multiple time scales, from minutes to years, on the design and operation of power systems. Energy system optimization models have been developed to find…
Understanding of degradation mechanisms in polymer:fullerene bulk-heterojunctions on the microscopic level aimed at improving their intrinsic stability is crucial for the breakthrough of organic photovoltaics. These materials are vulnerable…
Many enhanced sampling techniques rely on the identification of a number of collective variables that describe all the slow modes of the system. By constructing a bias potential in this reduced space one is then able to sample efficiently…
Recent discovery of new materials for thermoelectric energy conversion is enabled by efficient prediction of materials' performance from first-principles, without empirically fitted parameters. The novel simplified approach for computing…
Organic heterojunction solar cells are analyzed within a minimal model that includes the essential physical features of such systems. The dynamical properties of this model, calculated using a master equation approach, account for the…
Due to recent advances in scanning-probe technology, the electronic structure of individual molecules can now also be investigated if they are immobilized by adsorption on non-conductive substrates. As a consequence, different molecular…
We studied the recombination dynamics of charge carriers in organic bulk heterojunction solar cells made of the blend system poly(2,5-bis(3-dodecyl thiophen-2-yl) thieno[2,3-b]thiophene) (pBTCT-C12):[6,6]-phenyl-C61-butyric acid methyl…
It has been shown that changes in the energy of a system of nonwetting-liquid clusters confined in a random nanoporous medium in the process of relaxation can be written in the quasiparticle approximation in the form of the sum of the…
The analysis of non-equilibrium steady states of biochemical reaction networks relies on finding the configurations of fluxes and chemical potentials satisfying stoichiometric (mass balance) and thermodynamic (energy balance) constraints.…
We analyse a device aimed at the conversion of heat into electrical energy, based on a closed cycle in which a distiller generates two solutions at different concentrations, and an electrochemical cell consumes the concentration difference,…
Molecular triplet states can produce significant phosphorescence and act as a relay state for luminescence, such as in up-conversion processes. While this property makes triplet emitters interesting for organic light-emitting diodes…
Using laser accelerated protons or ions for various applications - for example in particle therapie or short-pulse radiographic diagnostics - requires an effective method of focusing and energy selection. We derive an analytical scaling for…
Energy efficiency is closely related to the evolution of biological systems and is important to their information processing. In this paper, we calculated the excitation probability of a simple model of a bistable biological unit in…
The distribution of molecules between the gas and solid phase during star and planet formation, determines the trajectory of gas and grain surface chemistry, as well as the delivery of elements to nascent planets. This distribution is…
We model the thermodynamics of local structures within the hard sphere liquid at arbitrary volume fractions through the \textit{morphometric} calculation of $n$-body correlations. We calculate absolute free energies of local geometric…
Recent experiments have shown that highly efficient energy transfer can take place in organic nanocrystals at extremely low acceptor densities. This striking phenomenon has been ascribed to the formation of exciton polaritons thanks to the…
The energy variance extrapolation method consists in relating the approximate energies in many-body calculations to the corresponding energy variances and inferring eigenvalues by extrapolating to zero variance. The method needs a fast…
The formation of the four three-ring systems \ce{c-(CH2)_{3-k}(SiH2)_{k}}, ($k=0$: cyclopropane, $k=1$: silirane, $k=2$: disilirane, $k=3$: cyclotrisilane) by addition of methylene and silylene to the double bond in ethene, disilene, and…
Energy-based modelling brings engineering insight to the understanding of biomolecular systems. It is shown how well-established control engineering concepts, such as loop-gain, arise from energy feedback loops and are therefore amenable to…