| 1. |
- Stashans, Arvids, et al.
(författare)
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Theoretical study of lithium intercalation in rutile and anatase
- 1996
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Ingår i: Physical Review B Condensed Matter. - 0163-1829 .- 1095-3795. ; 53:1, s. 159-170
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Tidskriftsartikel (övrigt vetenskapligt/konstnärligt)abstract
- Motivated by recent developments concerning coloration and energy storage in lithium intercalated nanostructural TiO2, quantum chemical Hartree-Fock calculations have been carried out to study lithium atom intercalation in rutile and anatase. Equilibrium geometries and effective atomic charges were obtained for the rutile (110) and anatase (101) clean surfaces. Li-induced local one-electron energy levels were found in the gap between the upper valence band and the conduction band and could be attributed to Ti3+ states. The absorption energies obtained are compared with available experimental data. The equilibrium positions of the Li atom and its surrounding host atoms have been calculated for both structures. The results predict a higher possibility of lithium intercalation in the anatase structure than in rutile.
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| 2. |
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| 3. |
- Borg, Anders, 1978-
(författare)
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Theoretical Photochemistry : Halogenated Arenes, Phytochromobilin, Ru(II)polypyridyl complexes and 6-4 photoadducts
- 2008
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Doktorsavhandling (övrigt vetenskapligt/konstnärligt)abstract
- This thesis presents Quantum Chemical calculations on the Photochemistry of Halogenated benzenes, Phytochromobilin, Ruthenium Polypyridyl complexes and 6-4 photoadducts in DNA. The work is focused on improving the understanding of a number of experimentally observed photochemical processes in these systems. New results regarding the mechanism of photodissociation of halogenated arenes, photointerconversion of phytochromobilin are presented, as well as of the photoprocesses of Ruthenium Polypyridyl complexes and new mechanistic insights in the repair of 6-4 photoadducts in DNA.
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| 4. |
- Borg, O. Anders, et al.
(författare)
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A Computational Study on the Lowest Triplet State of Ruthenium Polypyridyl Complexes used in Artificial Photosynthesis
- 2008
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Ingår i: Journal of Physical Chemistry A. - : American Chemical Society (ACS). - 1089-5639 .- 1520-5215. ; 112:19, s. 4470-4476
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Tidskriftsartikel (refereegranskat)abstract
- The potential energy surfaces of the first excited triplet state of some ruthenium polypyridyl complexes were investigated by means of density functional theory. Focus was placed on the interaction between the geometrical changes accompanying the photoactivity of these complexes when used as antenna complexes in artificial photosynthesis and dye-sensitized solar cells and the accompanying changes in electronic structure. The loss process (3)MLCT --> (3)MC can be understood by means of ligand-field splitting, traced down to the coordination of the central ruthenium atom.
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| 5. |
- Borg, O Anders, et al.
(författare)
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Photochemistry of bromofluorobenzenes.
- 2006
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Ingår i: J Phys Chem A Mol Spectrosc Kinet Environ Gen Theory. - 1089-5639. ; 110, s. 7045-
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Tidskriftsartikel (refereegranskat)
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| 6. |
- Borg, O. Anders, et al.
(författare)
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Predissociation of Chlorobenzene, beyond the pseudo-diatomic model
- 2008
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Ingår i: Chemical Physics Letters. - : Elsevier BV. - 0009-2614 .- 1873-4448. ; 456:4-6, s. 123-126
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Tidskriftsartikel (refereegranskat)abstract
- Dissociation of chlorobenzene via the lowest singlet excited state has been investigated by means of pump-probe femtosecond spectroscopy and spin-orbit corrected ab initio quantum chemistry. We have found that the so far accepted model with a (1)pi pi* -> (3)pi/n sigma* reaction mechanism has to be amended. We suggest that the mechanism goes via a transition from (1)pi pi* to a pi sigma* state that is to 90% a singlet. Further, three nuclear degrees of freedom required to describe the dissociation have been defined.
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| 7. |
- Brändas, Erkki J., 1940-, et al.
(författare)
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Osvaldo Goscinski (1938–2013)
- 2015
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Ingår i: Frontiers in Quantum Methods and Applications in Chemistry and Physics. - : Springer. - 9783319356471 - 9783319143972 ; , s. XVII-XIX
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Konferensbidrag (populärvet., debatt m.m.)
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| 8. |
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| 9. |
- Dong, XC, et al.
(författare)
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A theoretical study of the cationic dimerization and polymerization of isobutene
- 1997
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Ingår i: Journal of Molecular Structure. - 0166-1280. ; 392, s. 111-124
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Tidskriftsartikel (refereegranskat)abstract
- The initial steps in the radiation-induced polymerization of isobutene have been studied by quantum chemical ab initio and semiempirical calculations. The addition of an isobutene cation to a neutral isobutene molecule to form a dimer radical cation is found to be a strongly exothermic reaction, by 29-32 kcal mol(-1) depending on the computational method. A 17 kcal mol(-1) barrier towards a one-hydrogen-shift isomerization reaction, yielding a 2,5-dimethyl-2-hexene radical cation, is obtained at the PMP2/6-31G(d, p) level, which is significantly higher than the value of 6 kcal mol(-1) obtained before for the corresponding isomerization of the ethene dimer radical cation. The further steps of the polymerization of isobutene are investigated in terms of addition reactions between a neutral isobutene moiety and the addition complex formed in the step before. The positive charge and the radical centres are found to be located in opposite ends of each of the radical cationic intermediate complexes, the positive charge centre being energetically the most favourable site of attachment. The overall reaction is thermodynamically favourable and has a high spatial selectivity. The polymer chain has a high structural symmetry and no cross-linking.
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| 10. |
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