J. Am. Chem. Soc. The discovery of magnetization of C60. Prof. Yi Luo and his collaborators have successfully magnetized fullerenes with the assistant of the photoexcitation. Theoretical calculations have revealed the underlying mechanisms.Â
Nature Physics Imaging molecular potentials using ultrahigh-resolution resonant photoemission
ChemSusChem A novel kind of CdSe nanorods with CdS as seed material was prepared and applied for quantum rods sensitized TiO2 solar cell for the first time
A molecular spy for micro-environments : We show that the set of hydrogen NMR spin-spin coupling constants of the polymethine group of a merocyanine can serve as an excellent dielectric probe for micro-environments
Angewandte Chemie The apparent compliance of Pd(PPh3)4 is not due to an electronic preference on the central metal. Pd is valence saturated already by 2 ligands. Further addition gives a minor energy gain, and is only possible due to strong backbonding in combination with vdW attraction between the ligands.
PhysChemChemPhys Hybrid QM/MM modeling is used to demonstrate a non-monotonous dependence of two-photon cross sections with respect to solvent polarity
Chemical Science Reactivity of NHC Au(I)-C sigma-bonds with electrophiles. An investigation of their possible involvement in catalytic C-C bond formation
Chem. Phys. Lett. The shortened duration of the scattering by the frequency detuning implies a purification of the Raman spectrum from higher overtones and soft vibrational modes, which is important for assignment and interpretation of resonant Raman spectra of polyatomic molecules.
ACS Nano The calculated inelastic electron tunneling spectroscopy of gold-benzenedithiol-gold junctions have helped to assign different experimental results and to identify the actual molecular conformations inside the experimental devices.
JCTC Density Functional Restricted-Unrestricted/Molecular Mechanics Theory for Hyperfine Coupling Constants of Molecules in Solution
We show that colloidal upconversion nanocrystals can be used to energy relay solar cell light harvesting in the near infrared region where nearly half of the energy coming from the sun is located.
CdTe quantum dots with mercaptosuccinic acid as surfactant were shown to have superior qualities for cell imaging when prepared via a new hydrothermal method. The figure shows fluorescent microscopic images of MCF-7 cells incubated with anti-Her2 antibodies and CdTe QD-IgG bioprobes showing high fluorescence signal: (a) bright field; (b) fluorescence. IgG (immunoglobulin G) used here is a secondary antibody specific for the anti-Her2 primary antibody.
The ability of cryptophanes to bind small organic molecules, relevant for the design of sensor devices or magnetic resonance imaging biosensors, is studied by means of combined experiment and modelling of electronic circular dichroism and vibrational circular dichroism.
We show that surface ligands are important in determinng the optical properties of colloidal quantum dots.
A pure organic electrolyte McMT-/BMT was introduced for QD sensitized solar cells for the first time. The overall conversion efficiency of the cell is significantly improved - by a factor of two by using the organic electrolyte.
Molecular dynamics simulations were performed to better understand the atomic details of thermal induced transitions in cellulose I.
Glycine in aerosol water droplets: a critical assessment of Kohler theory for aerosol formation byy predicting surface tension from molecular dynamics simulations
Type-II quantum dots (QDs) were applied for QDs-sensitized solar cells for the first time and were shown to give prominent absorbed photon to current conversion efficiency.
Cover of the Issue 33, JPCC, 2010 Important Structural Factors Controlling the Conductance of DNA Pairs in Molecular Junctions
Near edge X-ray absorption, X-ray emission and resonant inelastic X-ray scattering of DNA base pairs are studied in a combined experimental and computational project.
Calculations of electronic structure and NEXAFS spectra of graphene nanoribbons indicate influence of ribbon size, stacking, edges and defects.
DNA structures are refined thourgh through NEXAFS analysis: Applications on guanine and cytosine nucleobases, nucleosides and nucleotides
Multiscale, QMMM, modeling reveals that the validity of the "first hyperpolarizability/bond-length alternaton parameter" relationship breaks down along with increasing polarity of a surrounding medium. PNAS, ms 201006572 (2010).
Working Mechanism for a Redox Switchable Molecular Machine Based on Cyclodextrin: A Free Energy Profile Approach
Importance of the Intramolecular Hydrogen Bond on Photochemistry of Anionic Hydroquinone (FADH-) in DNA Photolyase
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Product Protection, a Key to Developing High Performance Methane Selective Oxidation Catalysts
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Ab Initio Study of Coherent Anti-Stokes Raman Scattering (CARS) of the 1,3,5-Trinitro-1,3,5-Triazacyclohexane (RDX) Explosion Molecule. Read more
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Time-dependent closed and open-shell density functional theory from the perspective of partitioning techniques and projections
