相关论文: Open quantum system parameters from molecular dyna…
Globular proteins undergo thermal fluctuations in solution, while maintaining an overall well-defined folded structure. In particular, studies have shown that the core structure of globular proteins differs in small, but significant ways…
The transport of molecules through biological and synthetic nanopores is governed by multiple stochastic processes that lead to noisy, fluctuating currents. Disentangling the characteristics of different noise-generating mechanisms is…
We propose a microscopic simulation for quark many-body system based on molecular dynamics. Using color confinement and one-gluon exchange potentials together with the meson exchange potentials between quarks, we construct nucleons and…
Using methods of condensed matter and statistical physics, we examine the transport of excitons through the Fenna-Matthews-Olson (FMO) complex from a receiving antenna to a reaction center. Writing the equations of motion for the exciton…
This thesis looks at the electronic energy transfer in the Fenna-Matthews-Olson complex, in which evidence of long-lived coherence has been observed in 2-dimensional infrared experiments. I use three techniques: the numerically exact…
In this study, we explore the potential of machine learning for modeling molecular electronic spectral intensities as a continuous function in a given wavelength range. Since presently available chemical space datasets provide excitation…
We present numerically exact results for the quantum coherent energy transfer in the Fenna-Matthews-Olson molecular aggregate under realistic physiological conditions, including vibrational fluctuations of the protein and the pigments for…
We consider continuum dielectric models as minimal models to understand the effect of a surrounding globular protein and solvent on the quantum dynamics of electronic excitations in a biological chromophore. We derive expressions for the…
To identify an analytical relation between the properties of polymers and their's monomer a Metal-Molecule-Metal (MMM) junction has been presented as an interesting and widely used object of research in which the molecule is a polymer which…
In this paper we consider dynamics of a molecular system subjected to external pumping by a light source. Within a completely quantum mechanical treatment, we derive a general formula, which enables to asses effects of different light…
We develop a Green's function approach to quasiparticle excitations of open-shell systems within the GW approximation. It is shown that accurate calculations of the characteristic multiplet structure require a precise knowledge of the self…
A model multilevel molecule described by two sets of rotational internal energy levels of different parity and degenerate ground states, coupled by a constant interaction, is considered, by assuming that the random collisions in a gas of…
We present a study on the evolution of the Fenna-Matthews-Olson bacterial photosynthetic pigment-protein complex. This protein complex functions as an antenna. It transports absorbed photons - excitons - to a reaction center where…
We discuss three different aspects of the quantum dynamics of bio-molecular systems and more generally complex networks in the presence of strongly coupled environments. Firstly, we make a case for the systematic study of fundamental…
We present a first-principles-based multiscale simulation framework for quantitative predictions of the high-energy part of the Ultraviolet Photoelectron Spectroscopy (UPS) spectra of amorphous molecular solids. The approach combines a…
We develop an energy-space density matrix framework to investigate the interaction of extremely short optical pulses (ESPs) with transparent conducting oxides (TCOs). This approach captures not only electron populations, material…
In recent years, single molecule force techniques have opened a new avenue to decipher the folding landscapes of biopolymers by allowing us to watch and manipulate the dynamics of individual proteins and nucleic acids. In single molecule…
QSO absorption spectra provide an extremely useful probe of possible cosmological variation in various physical constants. Comparison of H I 21cm absorption with corresponding molecular (rotational) absorption spectra allows us to constrain…
Strongly correlated physics arises from electron-electron scattering within partially filled orbitals. Organic molecules in open-shell configurations are therefore good candidates to exhibit many-body effects. We focus on electron transport…
Experiments have demonstrated that vibrational strong coupling between molecular vibrations and light modes can significantly change molecular properties, such as ground-state reactivity. Theoretical studies towards the origin of this…