Related papers: Investigating charge transfer dynamics at the nano…
The recently proposed Partition Theory (PT) [J.Phys.Chem.A 111, 2229 (2007)] is illustrated on a simple one-dimensional model of a heteronuclear diatomic molecule. It is shown that a sharp definition for the charge of molecular fragments…
Here we propose an NPT metadynamics simulation scheme for pressure-induced structural phase transitions, using coordination number and volume as collective variables, and apply it to the reconstructive structural transformation $B1$-$B2$ in…
Devices for nano- and molecular size electronics are currently a focus of research aimed at an efficient current rectification and switching. A few generic molecular scale devices are reviewed here on the basis of first-principles and model…
Attosecond chemistry involves developing strategies to manipulate electronic coherent waves in molecules, which can influence the outcome of photoinduced reactions. While recent progress in this field calls for investigations of…
Singlet fission (SF) is a multi-exciton generation process that could be harnessed to improve the efficiency of photovoltaic devices. Experimentally, systems derived from the pentacene molecule have been shown to exhibit ultrafast SF with…
Charge transfer is a fundamental process that underlies a multitude of phenomena in chemistry and biology. Recent advances in observing and manipulating charge and heat transport at the nanoscale, and recently developed techniques for…
Photosystem II (PSII) reaction center is a unique protein-chromophore complex that is capable of efficiently separating electronic charges across the membrane after photoexcitation. In the PSII reaction center, the primary energy- and…
Chiral perturbation theory in heavy-fermion formalism is developed for meson-exchange currents in nuclei and applied to nuclear axial- charge transitions. Calculation is performed to the next-to-leading order in chiral expansion which…
The optoelectronic properties of single- and double-wall carbon nanotubes (CNTs) noncovalently functionalized with tetraphenylporphyrins (TPPs) are addressed by dispersion-corrected ab initio calculations. Five CNT species with different…
Background: Effective interactions for nucleon-nucleus ($NA$) elastic scattering from first principles require the use of the same nucleon-nucleon ($NN$) interaction in the structure and reaction calculations, and a consistent treatment of…
Proton-coupled electron transfer (PCET) is the underlying mechanism governing important reactions ranging from water splitting in photosynthesis to oxygen reduction in hydrogen fuel cells. The interplay of proton and electronic charge…
Metallic nanogranular films display a complex dynamical response to a constant bias, showing up as atypical resistive switching mechanism which could be used to create electrical components for neuromorphic applications. To model such a…
The interaction of exciton and charge transfer (CT) states plays a central role in photo-induced CT processes in chemistry, biology and physics. In this work, we use a combination of two-dimensional electronic spectroscopy (2D-ES),…
The time-dependent optical properties of molecular systems are investigated by step-scan Fourier-transform spectroscopy in order to explore the dynamics at phase transitions and molecular orientation in the milli- and microsecond range. The…
Electromagnetic scattering and absorption by material particles is a fundamental physical problem with a broad range of applications, going from laboratory experiments, biology and material sciences, all the way up to environmental studies…
The microscopic framework of time-dependent covariant density functional theory is applied to study multinucleon transfer reactions, with transfer probabilities calculated using the particle number projection method. It is found that…
Molecule- and solid-state gears build the elementary constituents of nanoscale mechanical machineries. Recent experimental advances in fabrication technologies in the field have strongly contributed to better delineate the roadmap towards…
We investigated the translation of a protein through model nanopores using coarse-grained (CG) non-equilibrium molecular dynamics (NEMD) simulations and compared the mobilities with those obtained from previous coarse-grained equilibrium…
Diffusion of ions due to temperature gradients (known as thermal diffusion) in charged nanochannels is of interest in several engineering fields, including energy recovery and environmental protection. This paper presents a fundamental…
We present a method for incorporating image-charge effects into the description of charge transport through molecular devices. A simple model allows us to calculate the adjustment of the transport levels, due to the polarization of the…