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Innershell absorption spectroscopy of amino acids
We present comprehensive measurements of the C (carbon) K edge near-edge X-ray absorption (NEXAFS) spectra of all 20 amino acids commonly occurring in nature. Qualitative trends among the spectra of
The Dalton quantum chemistry program system
Dalton is a powerful general‐purpose program system for the study of molecular electronic structure at the Hartree–Fock, Kohn–Sham, multiconfigurational self‐consistent‐field, Møller–Plesset,
A molecular dynamics study of the thermal response of crystalline cellulose Iβ
Molecular dynamics simulations were performed to better understand the atomic details of thermal induced transitions in cellulose Iβ. The latest version of the GLYCAM force field series (GLYCAM06)
Principles of phosphorescent organic light emitting devices.
This review highlights the basic principles and the main mechanisms behind phosphorescent light emission of various classes of photofunctional OLED materials, like organic polymers and oligomers, electron and hole transport molecules, elementoorganic complexes with heavy metal central ions, and clarify connections between the main features of electronic structure and the photo-physical properties of the phosphorescent OLED materials.
Molecular structure of alcohol-water mixtures.
The x-ray emission spectroscopy results provide a new explanation for a smaller entropy increase in the solution due to water molecules bridging methanol chains to form rings.
Calculations of near-edge x-ray-absorption spectra of gas-phase and chemisorbed molecules by means of density-functional and transition-potential theory
We explore the utility of density-functional theory ~DFT! in conjunction with the transition-potential ~TP! method to simulate x-ray-absorption spectra. Calculations on a set of small
Enhanced Upconversion Luminescence in Yb3+/Tm3+-Codoped Fluoride Active Core/Active Shell/Inert Shell Nanoparticles through Directed Energy Migration
It is shown that the upconversion luminescence of typically used NaYF4:Yb3+30%/Tm3+0.5% nanoparticles can be enhanced by ~240 times through a hierarchical active core/active shell/inert shell design, which involves the use of directed energy migration in the second active shell layer.
Effects of π centers and symmetry on two-photon absorption cross sections of organic chromophores
We have theoretically examined a series of organic molecules that exhibit large two-photon absorption cross sections in the visible region and that have been synthesized in different laboratories.
Different Positron Emission Tomography Tau Tracers Bind to Multiple Binding Sites on the Tau Fibril: Insight from Computational Modeling.
It is suggested that there are four different high-affinity binding sites available for many of the studied tracers showing varying binding affinity to different binding sites, and PBB3 binds most strongly to site 4, and interestingly, this site is not a preferable site for any other tracers.
Effects of Graphene Nanopore Geometry on DNA Sequencing.
This study suggests that the graphene nanopore surface should be modified as symmetrically as possible in order to sequence DNA by atomic force microscopy or optical tweezers.