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Theoretical Studies of Singlet Fission: Searching for Materials and Exploring Mechanisms
(Wiley, 2018)
In this Review article, a survey is given for theoretical studies in the subject of singlet fission. Singlet fission converts one singlet exciton to two triplet excitons. With the doubled number of excitons and the longer ...
General formalism of vibronic Hamiltonians for tetrahedral and octahedral systems: problems that involve T, E states and t, e vibrations
(American Chemical Society, 2017)
We derive expansion formulas up to arbitrary order in vibrational coordinates for the tetrahedral and octahedral vibronic Hamiltonians that involve T and E states, and t and e vibrations. These states feature both Jahn–Teller ...
Hamiltonian formalism of spin–orbit Jahn–Teller and pseudo-Jahn–Teller problems in trigonal and tetragonal symmetries
(Royal Society of Chemistry, 2019-07-30)
A formalism for expansions of all bimodal spin-orbit Jahn-Teller and pseudo-Jahn-Teller Hamiltonian operators in trigonal and tetragonal symmetries is presented. With the formalism, we can easily obtain expansion formulas ...
Zintl ions within framework channels: the complex structure and low-temperature transport properties of Na4Ge13
(American Chemical Society, 2018)
Single crystals of a complex Zintl compound with the composition Na4Ge13 were synthesized for the first time using a high-pressure/high-temperature approach. Single-crystal diffraction of synchrotron radiation revealed a ...
Vibronic interaction in CO3−photo-detachment: Jahn–Teller effects beyond structural distortion and general formalisms for vibronic Hamiltonians in trigonal symmetries
(Royal Society of Chemistry, 2019-04-05)
Recently, the negative ion photoelectron spectrum of CO−3 was reported and the second lowest energy band is assigned to the close-lying 3E′′ and 3E′ states that undergo Jahn-Teller distortions (Chem. Sci., 2016, 7, 1142). ...
Design of singlet fission chromophores with cyclic (alkyl)(amino) carbene building blocks
(AIP Publishing, 2019-06-21)
We use MRSF-TDDFT and NEVPT2 methods to design singlet fission chromophores with the building blocks of cyclic (alkyl)(amino)carbenes (CAACs). CAAC dimers with C2, C4, and p-phenylene spacers are considered. The substitutions ...
Controlling thermal stability and volatility of organogold(I) compounds for vapour deposition with complementary ligand design
(Wiley, 2019-11-15)
Atomic layer deposition (ALD) of gold is being studied by multiple research groups, but to date no process using non-energetic oxidizing co-reactants has been demonstrated. In order to access milder co-reactants, precursors ...
Captodative substitution: a strategy for enhancing the conductivity of molecular electronic devices
(American Chemical Society, 2018)
We explore a new strategy to tune the conductivity of molecular electronic devices: captodative substitution. We demonstrate that a careful design of such substitution schemes on a benzene parental structure can enhance ...
Direct imaging of curve-crossing dynamics in IBr by attosecond transient absorption spectroscopy
(American Association for the Advancement of Science, 2019-07-05)
The electronic character of photoexcited molecules can abruptly change at avoided crossings and conical intersections. Here, we report direct spectroscopic imaging of such nonadiabatic processes in a prototype molecule, ...
Electronegativity Seen as the Ground State Average Valence Electron Binding Energy
(American Chemical Society, 2018-11-30)
We introduce a new electronegativity scale for the atoms, based consistently on ground state energies of valence electrons. The scale is closely related to (yet different from) L.C. Allen’s, which is based on configuration ...