JACS: We report a novel hierarchical self-assembly of a cyanostilbene-naphthalimide dyad as a realization of phototunable luminescence at a unimolecular level.

Phys. Rev. Letters: A new type of X-ray lasing is predicted, which ensues when molecules are pumped into dissociative core-excited states by a free-electron-laser pulse.

JACS By modeling near edge fine structure X-ray spectra of the so-called oxygen evolving complex in the manganese catalytic site for water oxidation in photosystem II, the oxidation states of this complex could be determined.

ACS Nano: Nanoparticles Glow Through Thick Layer of Tissue. Theochem has joined an international research team which has created unique photoluminescent nanoparticles that shine clearly through more than 3 centimeters of biological tissue -- a depth that makes them a promising tool for deep-tissue optical bioimaging.

Phys. Chem. Chem. Phys., We present a systematic theoretical investigation on the overall ground state and excited-state isomerization reaction mechanism of ortho-green fluorescent protein chromophore (o-HBDI) using the density functional theory and the multireference methods.

Prog. Chem., 24 (2012) 964 The basic computational methods based on the density functional theory for different soft x-ray photon spectroscopies are reviewed. Special attention has been paid to the practical implementations and applications of different methods. 

PCCP, 14 (2012), 9666 X-ray absorption and emission spectra of blocked alanine in water solution were calculated based on supermolecular and supermolecular-continuum solvation models.  

Org. Electron.,(2012) The effect of the substitutions at the perylene core on the charge transport properties has been studied. The cyano group (CN) can reduce the reorganization energy by increasing the delocalization and favor the formation of good electron transfer networks. The typical “band-like” temperature dependence of the charge mobility is ascribed to the nuclear tunneling effect

Appl. Phys. Lett. 101 (2012) 073101 The effect of H-free edges on the electronic transport and magnetic properties of chiral graphene nanoribbons with reconstructed (2,1)-edges has been studied, The H-free edges can draw the system into a high spin-polarization state and induce a strong current polarization and a striking negative differential resistance behavior in the systems.

J. Phys.: Condens. Matter 24 (2012) 095801 Graphene nanoribbon (GNR) heterojunctions were constructed by fusing a zigzag- GNR and an armchair-ZGNR side by side, which can either be metallic or semiconducting, depending on the width of nanoribbons. Intrinsic rectification behavior has also been observed, which are largely sensitive to the connection length between the zGNR and the aGNR.

J. Phys. Chem. C We theoretically evaluate the thermoelectric transport and electron conductivity of hybrid thiophene/SiGe superlattices and the effect of their chemical tuning. Results highlight exciting possibilities of using such hybrid systems as novel thermoelectric materials. 

INTECH Open Access Publisher, Editor A. Lazinica, 2011, Organic light emitting diode materials with triplet emitters based on cyclometalated transition metal complexes with high external quantum efficiencies have been reviewed in a book chapter of “Organic Light Emitting Diode - Material, Process and Devices.

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. 

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 (J. Mater. Chemistry (2012)).