Related papers: Energy Pooling Upconversion in Organic Molecular S…
The radiative lifetime of molecules or atoms can be increased by placing them within a tuned conductive cavity that inhibits spontaneous emission. This was examined as a possible means of enhancing three-body, singlet-based upconversion,…
A very promising approach to obtain efficient upconversion of light is the use of triplet-triplet annihilation of excitations in molecular systems. In real materials, besides upconversion, many other physical processes take place -…
We present a method to search low energy configurations of polar molecules in the complex potential energy surfaces associated with dense fluids. The search is done in the configurational space of the translational and rotational degrees of…
The power conversion efficiency of organic solar cells has recently improved beyond 20%. The active layers of these devices comprise of at least two organic semiconductors, forming a type II heterojunction. Hereby, the device performance is…
We combine theoretical and experimental efforts to propose a method for studying energy fluctuations, in particular, to obtain the related bi-stochastic matrix of transition probabilities by means of simple measurements at the end of a…
Charge carrier recombination is studied in operational organic solar cells made from the polymer:fullerene system PCDTBT:PC71BM (poly[N-9"-heptadecanyl-2,7-carbazole-alt-5,5-(4',7'-di-2-thienyl-2',1',3'-benzothiadiazole)] :…
In transitions between different environmental settings, a molecular system inevitably undergoes a range of detectable changes, and the ability to accurately simulate such responses, e.g., in the form of shifts to molecular energies,…
Photochemical upconversion is a promising way to boost the efficiency of solar cells using triplet exciton annihilation. Currently, predicting the performance of photochemical upconversion devices is challenging. We present an open source…
We investigate the coupling of different quantum-embedding approaches with a third molecular-mechanics layer, which can be either polarizable or non-polarizable. In particular, such a coupling is discussed for the multilevel families of…
Current mathematical frameworks for predicting the flux state and macromolecular composition of the cell do not rely on thermodynamic constraints to determine the spontaneous direction of reactions. These predictions may be biologically…
We discuss an efficient approach to the calculation of the internal energy in numerical simulations of spin systems with long-range interactions. Although, since the introduction of the Luijten-Bl\"ote algorithm, Monte Carlo simulations of…
Engineering the position of the lowest triplet state (T1) relative to the first excited singlet state (S1) is of great importance in improving the efficiencies of organic light emitting diodes and organic photovoltaic cells. We have carried…
We propose a simple many-body based screening mixing strategy to considerably enhance the performance of the Bethe-Salpeter (BS) approach for prediction of excitation energies of molecular systems. This strategy enables us to nearly…
Calculating relative free energies is a topic of substantial interest and has many applications including solvation and binding free energies, which are used in computational drug discovery. However, there remain the challenges of accuracy,…
We introduce a simple physical picture to explain the process of molecular sorting, whereby specific proteins are concentrated and distilled into submicrometric lipid vesicles in eukaryotic cells. To this purpose, we formulate a model based…
An efficient computational algorithm to implement a local operator approach to partitioning electronic energy in general molecular systems is presented. This approach, which rigorously defines the electronic energy on any subsystem within a…
An efficient computational scheme devised for investigations of ground state properties of the electronically correlated systems is presented. As an example, $(H_{2})_{n}$ chain is considered with the long-range electron-electron…
Active matter generates order or patterns through nonequilibrium dynamics. An open research challenge is to determine how efficiently a nonequilibrium self-organising system can convert consumed energy into macroscopic order. We study an…
The relative energies of different phases or polymorphs of molecular solids can be small, less than a kiloJoule/mol. Reliable description of such energy differences requires high quality treatment of electron correlations, typically beyond…
Weakly collisional and collisionless plasmas are typically far from local thermodynamic equilibrium (LTE), and understanding energy conversion in such systems is a forefront research problem. The standard approach is to investigate changes…