Faculty of Science
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Department of Mathematics and Statistics
Mathematics faculty pre-prints and post-prints
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Usage of Specialized Fence-Gaps in a Black Rhinoceros Conservancy in Kenya
(2016-04)Fencing is increasingly used in wildlife conservation. Keeping wildlife segregated from local communities, while permitting wildlife access to the greater landscape matrix is a complex task. We investigated the effectiveness ... -
The Turtle Head Immobilization System (THIS): A Tool for Faster and Safer Handling and Processing of Aggressive Turtle Species
(2015-12)The turtle head immobilization tool (THIS) is an efficient and cost effective tool to aid in the processing of large, aggressive turtles such as the Eastern Snapping Turtle (Chelydra serpentina). THIS aids in the reduction ... -
Comparing motion capture cameras versus human observer monitoring of mammal movement through fence gaps: a case study from Kenya
(2016)Monitoring the movement and distribution of wildlife is a critical tool of an adaptive management framework for wildlife conservation. We installed motion‐triggered cameras to capture the movement of mammals through two ... -
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 ... -
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 ...
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