| nr |
titel |
auteur |
tijdschrift |
jaar |
jaarg. |
afl. |
pagina('s) |
type |
| 1 |
Combustion mechanism of n-pentane, isopentane and neopentane as environmentally friendly working fluids: ReaxFF molecular dynamic simulations study
|
Huo, Erguang
|
|
|
140 |
11 |
|
artikel
|
| 2 |
Diagonalization-free self-consistent field approach with localized molecular orbitals
|
Villalobos-Castro, J.
|
|
|
140 |
11 |
|
artikel
|
| 3 |
Energy landscapes of perfect and defective solids: from structure prediction to ion conduction
|
Allan, Neil L.
|
|
|
140 |
11 |
|
artikel
|
| 4 |
High-pressure limit rate rules for intramolecular H-migration reactions of α,β-hydroxyalkylperoxy radicals
|
Pu, Jinfeng
|
|
|
140 |
11 |
|
artikel
|
| 5 |
Insights into the origin of selectivity for [2+2] cycloaddition step reaction involved in the mechanism of enantioselective reduction of ketones with borane catalyzed by a B-methoxy oxazaborolidine catalyst derived from (–)-β-pinene: an HMDFT and combined topological ELF, NCI and QTAIM study
|
Kettouche, Hichem Sadrik
|
|
|
140 |
11 |
|
artikel
|
| 6 |
Mechanism of thermolysis of hydroxylamino-dinitroethylenes
|
Krisyuk, B. E.
|
|
|
140 |
11 |
|
artikel
|
| 7 |
Optical activities of helical polymers: a crystal orbital theory based on Wannier functions
|
Hatanaka, M.
|
|
|
140 |
11 |
|
artikel
|
| 8 |
Performance of new exchange–correlation functionals in providing vertical excitation energies of metal complexes
|
Mendes, Rodrigo Araújo
|
|
|
140 |
11 |
|
artikel
|
| 9 |
Practical treatment of singlet oxygen with density-functional theory and the multiplet-sum method
|
Ponra, Abraham
|
|
|
140 |
11 |
|
artikel
|
| 10 |
Theoretical investigation of the regio-, enantio-, and stereo-selectivities of the (3 + 2) cycloaddition reactions of N-vinylindoles with nitrones and nitrile oxides
|
Samba, Wisdom Kwaku
|
|
|
140 |
11 |
|
artikel
|
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