相关论文: Experimental and ab initio studies of the novel pi…
We propose using halogenated organic dyes as nanoprobes for electric field and show their greatly enhanced Stark coefficients using density functional theory (DFT) calculations. We analyse halogenated variants of three molecules that have…
We explore the consequences of very high dimensionality in the dynamical landscape of protein folding. Consideration of both typical range of stabilising interactions, and folding rates themselves, leads to a model of the energy…
Generalizing the mode-coupling theory for ideal liquid-glass transitions, equations of motion are derived for the correlation functions describing the glassy dynamics of a diatomic probe molecule immersed in a simple glass-forming system.…
The electronic structure of an infinite poly-guanine - poly-cytosine DNA molecule in its dry A-helix structure is studied by means of density-functional calculations. An extensive study of 30 nucleic base pairs is performed to validate the…
We examine theoretically the effects of the bonding geometries at the gold-thiol interfaces on the inelastic tunneling spectra of propanedithiolate (PDT) molecules bridging gold electrodes and show that inelastic tunneling spectroscopy…
A systemically theoretical study has been presented to explored the crystal structures and electronic characteristics of polycyclic aromatic hydrocarbons (PAHs), such as solid phenanthrene, picene, 1,2;8,9-dibenzopentacene, and…
We study the excitation transfer in various geometric arrangements of rylene dimers using absorption, fluorescence and transient absorption spectra. Polarization and detection frequency dependencies of transient absorption track the…
Imidazole and 1,2,3-triazole are promising hydrogen-bonded heterocycles that conduct protons via a structural mechanism and whose derivatives are present in systems ranging from biological proton channels to proton exchange membrane fuel…
The contribution of a specific hydrogen bond in apoflavodoxin to protein stability is investigated by combining theory, experiment and simulation. Although hydrogen bonds are major determinants of protein structure and function, their…
The shapes of liquid polystyrene (PS) droplets on viscoelastic polydimethylsiloxane (PDMS) substrates are investigated experimentally using atomic force microscopy for a range of droplet sizes and substrate elasticities. These shapes, which…
Recent laboratory experiments have demonstrated that, even though contribution from other reaction channels cannot be neglected, unsaturated hydrocarbons easily break their multiple C-C bonds to form CO after their interactions with atomic…
The ubiquitous biomacromolecule DNA has an axial rigidity persistence length of ~50 nm, driven by its elegant double helical structure. While double and multiple helix structures appear widely in nature, only rarely are these found in…
Pion elastic, charge exchange scattering and induced eta production on the trinucleon systems are investigated in a coupled-channels approach in momentum space with Fadeev wave functions. The channel $\pi N \rightarrow \eta N$ is included…
The integration of functional molecules onto conductive or dielectric surfaces represents a promising avenue for employing molecule-centric technologies, encompassing sensor development, electrochromic, and the facilitation of charge and…
Hybrid QM(DFT)/MM molecular dynamics simulations have been carried out for the Watson-Crick base pair of 9-ethyl-8-phenyladenine and 1-cyclohexyluracil in deuterochloroform solution at room temperature. Trajectories are analyzed putting…
Electronic properties of the metallic pyrochlore oxide Cd2Re2O7 are studied by means of electrical resistivity and Hall measurements. Semimetallic band structures are revealed as expected from band structure calculations. It is found that…
We identify an intriguing feature of the electron-vibrational dynamics of molecular systems via a computational examination of \emph{trans}-polyacetylene oligomers. Here, via the vibronic interactions, the decay of an electron in the…
We study the differences in electrical charge transport dynamics of the conductivity enhancement of poly(3,4-ethylenedioxythiophene) (PEDOT) derivatives under geometrical confinement. The results of polymer blend poly(3,4-ethylene…
We experimentally show that the N-H bond cleavage in pyrrole molecule following resonant electron attachment is allowed and controlled by the motion of the atoms which are not dissociating, namely of the carbon-attached hydrogen atoms. In…
Hybrid organic-inorganic perovskites are exceedingly interesting candidates for new solar energy technologies, for both ground-based and space applications. However, their large-scale production is hampered by the lack of long-term…