Department of Chemistry
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Recent Submissions
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Poly(5-vinylbenzothiadiazole) for High-Performance Lithium-Ion Batteries
(American Chemical Society, 2019-09-18)Redox-active polymers have recently become promising candidates for next- generation electrode materials in lithium ion batteries. Materials made from small molecules with one or multiple reversible redox states are required ... -
Phosphaviologen-based Pyrene-Carbon Nanotube Composites for Stable Battery Electrodes
(2020-03-04)The adoption of intermittent renewable power sources has placed battery technologies into the limelight, initiating a push to develop sustainable materials for energy storage that do not rely on rare or toxic elements. ... -
The ice-vapor interface during growth and sublimation
(N/A, 2021)We employed Environmental Scanning Electron Microscopy (ESEM) in water vapor to study the complete scenario of ice growth, coalescence of crystallites, polycrystalline film morphology and sublimation, in the temperature ... -
Synthesis of a Trivalent P-Chloro-Dithienophosphole and its Reactivity with Organometallic Reagents
(Wiley, 2019-03-25)P-chloro-dithieno[3,2-b:2’,3’-d]phosphole was synthesized and isolated from the reaction of an aminophosphole and HCl. Developed to act as a common starting material for P-functionalized phospholes, the compound exhibits ... -
General formalism of vibronic Hamiltonians for tetrahedral and octahedral systems: problems that involve A-type states and a-type vibrations
(Elsevier, 2018-11-14)In this work, we derive expansion formulas up to arbitrary order in vibrational coordinates for the tetrahedral and octahedral vibronic Hamiltonians that involve A-type states and a-type vibrations. The root-branch approach ... -
Diradical Character as a Guiding Principle for the Insightful Design of Molecular Nanowires with an Increasing Conductance with Length
(American Chemical Society, 2018-10-22)In recent years, a considerable interest has grown in the design of molecular nanowires with an increasing conductance with length. The development of such nanowires is highly desirable since they could play an important ... -
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 ... -
Ab-initio investigation of Br-3d core-excited electronic structures of HBr and HBr+
(AIP Publishing, 2019-01-30)Ultrafast X-ray absorption spectroscopy is a powerful tool for real-time probing of chemical dynamics. Interpretation of the time-resolved absorption spectra requires knowledge of core-excited potentials, which necessitates ... -
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 ... -
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, ... -
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 ... -
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 ... -
Do Diradicals Behave Like Radicals?
(American Chemical Society, 2019-10-08)This review sets out to understand the reactivity of diradicals, and how that may differ from monoradicals. We also offer a thorough survey and critical evaluation of various measures of diradical character in the literature. ... -
VHEGEN: A vibronic Hamiltonian expansion generator for trigonal and tetragonal polyatomic systems
(Elsevier, 2020-02-25)An increasing number of studies in Jahn-Teller and pseudo-Jahn-Teller effects have revealed the importance of vibronic Hamiltonians with high order expansions in vibrational coordinates. This motivates us to present VHEGEN ... -
A computational study of the protoisomerization of indigo and its imine derivatives
(American Chemical Society, 2016)Abstract: The protoisomerization (isomerization induced by protonation) mechanisms of indigo as well as indigo di- and monoimine derivatives have been investigated using computational chemistry. Both density functional ... -
Identifying (BN)2-pyrene as a new class of singlet fission chromophores: significance of azaborine substitution
(American Chemical Society, 2018)Singlet fission converts one photoexcited singlet state to two triplet excited states and raises photoelectric conversion efficiency in photovoltaic devices. However, only a handful of chromophores have been known to undergo ... -
General formalism for vibronic Hamiltonians in tetragonal symmetry and beyond
(Royal Society of Chemistry, 2018)We derive general expansion formulas in vibrational coordinates for all bimodal Jahn–Teller and pseudo-Jahn–Teller Hamiltonians in tetragonal symmetry. Symmetry information of all the vibronic Hamiltonian matrix elements ... -
Structure-function of hydroxyl radical scavenging and chromium-VI reducing cysteinetripeptides derived from rye secalin
(Elsevier, 2018)This study evaluated for the first time hydroxyl radical scavenging and chromium VI (Cr(VI) reducing properties of four cysteine containing peptides derived from rye secalin. Density functional theory (DFT) calculations ... -
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 ...
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