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Blue-Shifting Hydrogen Bonds.
Improper, blue-shifting hydrogen bond
Abstract. The spectral manifestation and the nature of improper, blue-shifting hydrogen-bonded complexes are entirely different from those of standard hydrogen-bonded complexes. While the latterExpand
Sexual attraction in the silkworm moth. Nature of binding of bombykol in pheromone binding protein--an ab initio study.
An analysis of the crystal structure of [BmPBP...bombykol] complex identified nine amino acid residues involved in a variety of intermolecular interactions binding the ligand that cannot be considered as nonspecific hydrophobic interactions. Expand
Search for a small chromophore with efficient singlet fission: biradicaloid heterocycles.
Of the five small biradicaloid heterocycles whose S(1), S(2), T(1), and T(2) adiabatic excitation energies were examined by the CASPT2/ANO-L-VTZP method, two have been found to meet the state energyExpand
Theoretical Studies of Metal Ion Selectivity. 1. DFT Calculations of Interaction Energies of Amino Acid Side Chains with Selected Transition Metal Ions (Co2+, Ni2+, Cu2+, Zn2+, Cd2+, and Hg2+)
The interaction energies of functional groups representing the side chains of amino acid residues with Co2+, Ni2+, Cu2+, Zn2+, Cd2+, and Hg2+ cations were computed with DFT/B3LYP method. FourExpand
Racemization barriers of 1,1'-binaphthyl and 1,1'-binaphthalene-2,2'-diol: a DFT study.
Density functional theory has been applied to the study of various pathways and transition states for the configurational inversion of 1,1'-binaphthyl and 2,2'-diol and very satisfactory agreement with available experimental values of activation Gibbs energies is achieved. Expand
Toward designed singlet fission: solution photophysics of two indirectly coupled covalent dimers of 1,3-diphenylisobenzofuran.
The photophysics of 1,3-diphenylisobenzofuran (1) dimers covalently coupled in various ways are examined, accompanied with density functional theory (DFT) and time-dependent DFT (TD-DFT), to identify optimal conditions for singlet fission. Expand
Two Thin Film Polymorphs of the Singlet Fission Compound 1,3-Diphenylisobenzofuran
Polycrystalline thin films of 1,3-diphenylisobenzofuran (1) with a morphology referred to here as α exhibit highly efficient singlet fission, producing two triplet states for every absorbed photon atExpand
Toward designed singlet fission: electronic states and photophysics of 1,3-diphenylisobenzofuran.
Computations suggest that 1 can exist as two nearly isoenergetic conformers of C(2) or C(s) symmetry, and linear dichroism measurements in stretched polyethylene provide evidence for their existence. Expand