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A two-state model Hamiltonian is proposed to model the coupling of twisting displacements to charge-transfer behavior in the ground and excited states of a general monomethine dye molecule. This coupling may be relevant to the molecular…
Understanding the thermodynamics of the duplication process is a fundamental step towards a comprehensive physical theory of biological systems. However, the immense complexity of real cells obscures the fundamental tensions between energy…
The consequences of source charge and surface modulation are studied within the framework of the Poisson-Boltzmann theory of electrolyte solutions. Through a consideration of various examples, it is found that inherent modulation can lead…
The behavior of a polyelectrolyte adsorbed on a charged substrate of high-dielectric constant is studied by both Monte-Carlo simulation and analytical methods. It is found that in a low enough ionic strength medium, the adsorption…
Molecular dimers are widely utilized as a tool to investigate the structure-property relationships behind the complex photophysical processes of condensed-phase systems, where structural tuning remains a challenge. This approach often…
Singlet fission is an important candidate to increase energy conversion efficiency in organic photovoltaics by providing a pathway to increase the quantum yield of excitons per photon absorbed in select materials. We investigate the…
Experiments measuring contact formation between a probe and quencher in disordered chains provide information on the fundamental dynamical timescales relevant to protein folding, but their interpretation usually relies on simplified…
We investigate the viability of highly efficient organic solar cells (OSCs) based on non-fullerene acceptors (NFA) by taking into consideration efficiency loss channels and stability issues caused by triplet excitons (TE) formation. OSCs…
Molecular conduction operating in dielectric solvent environments are often described using kinetic rates based on Marcus theory of electron transfer at a molecule-metal electrode interface. However, the successive nature of charge transfer…
The crystallization of a binary system is investigated in computer model which takes into account a temperature dependence of diffusion coefficient and a nonequilibrium partition of dissolved component of the alloy. The dependence of…
The interaction of matter with quantum light leads to phenomena which cannot be explained by semiclassical approaches. Of particular interest are states with broad photon number distributions which allow processes with high-order Fock…
Accurate predictions of charge excitation energies of molecules in the disordered condensed phase are central to the chemical reactivity, stability, and optoelectronic properties of molecules and critically depend on the specific…
The conditions of multi-phase equilibrium are solved for generic polydisperse systems. The case of multiple polydispersity is treated, where several properties (e.g. size, charge, shape) simultaneously vary from one particle to another. By…
Multi-molecular excited states accompanied by an intra- and inter-molecular geometric relaxation are commonly encountered in optical and electrooptical studies and applications of organic semiconductors as, for example excimers or charge…
The blue emission of polyfluorene (PF) based light-emitting diodes (LEDs) is known to degrade due to a low energy green emission, which hitherto has been attributed to oxidative defects. By studying the electroluminescence from ethyl-hexyl…
Ultrafast photoexcitation can induce a nonequilibrium dynamic with electron-lattice interaction, offering an effective way to study photoinduced phase transitions (PIPTs) in solids. The issue that atomic displacements after photoexcitation…
The systematic trends in structural and electronic properties of perylene diimide (PDI) derived dye molecules have been investigated by DFT calculations based on projector augmented wave (PAW) method including gradient corrected…
We propose a mechanism to realize high-yield molecular formation from ultracold atoms. Atom pairs are continuously excited by a laser, and a collective decay into the molecular ground state is induced by a coupling to a lossy cavity mode.…
Triadic interactions are the fundamental mechanism of energy transfer in fluid flows. This work introduces bispectral mode decomposition as a direct means of educing flow structures that are associated with triadic interactions from…
Control of chain length and morphology in combination with single-molecule spectroscopy techniques provide a comprehensive photophysical picture of excited-state losses in the prototypical conjugated polymer poly(3-hexylthiophene) (P3HT). A…