| nr |
titel |
auteur |
tijdschrift |
jaar |
jaarg. |
afl. |
pagina('s) |
type |
| 1 |
A CRYSTAL-based parameterization of carbon atom dynamic polarizabilities to compute optical properties of curved carbonaceous nanostructures
|
Rérat, Michel
|
|
|
141 |
11 |
|
artikel
|
| 2 |
A theoretical study on aza-Michael additions
|
Cador, Aël
|
|
|
141 |
11 |
|
artikel
|
| 3 |
Calculation of infrared spectra for adsorbed molecules from the dipole autocorrelation function
|
Buimaga-Iarinca, Luiza
|
|
|
141 |
11 |
|
artikel
|
| 4 |
Coherent spin transport in a lanthanide-binding protein
|
Matsuura, Yukihito
|
|
|
141 |
11 |
|
artikel
|
| 5 |
Dicationic ionic liquids (DILs) based on the phenyl and perfluoro-phenyl π-spacer-linked triazolium cations: a quantum chemical comparative study
|
Khalili, Behzad
|
|
|
141 |
11 |
|
artikel
|
| 6 |
First principle investigation of new dithienosilole-based dyes for DSSCs: effects of auxiliary acceptor groups
|
Goudjil, Manal
|
|
|
141 |
11 |
|
artikel
|
| 7 |
Hydrolysis of an organophosphorus pesticide: a computational reaction study on triazophos
|
Chen, Rong
|
|
|
141 |
11 |
|
artikel
|
| 8 |
In silico designing of Si- and Ge-doped imidazolium: a new heterocyclic aromatic superacid
|
Das, Subhra
|
|
|
141 |
11 |
|
artikel
|
| 9 |
Natural dihydroisobenzofuran derivatives as a template for promising radical scavengers: theoretical insights into structure–activity relationships, thermochemistry and kinetics
|
Spiegel, Maciej
|
|
|
141 |
11 |
|
artikel
|
| 10 |
On the origin and nature of internal methyl rotation barriers: an information-theoretic approach study
|
Wang, Kedi
|
|
|
141 |
11 |
|
artikel
|
| 11 |
Ranking the energy minima of the 20 natural amino acids using conceptual tools
|
Rong, Chunying
|
|
|
141 |
11 |
|
artikel
|
| 12 |
Studies on the structural and electronic characteristics of alkaline-earth metal Mgn+1 and BaMgn (n = 2–10) clusters and their anions
|
Xi, Song Guo
|
|
|
141 |
11 |
|
artikel
|
| 13 |
Theoretical investigation on interface interaction and properties of 3-nitro-1,2,4-triazol-5-one (NTO)/fluoropolymer polymer-bonded explosives (PBXs)
|
Huang, Ying
|
|
|
141 |
11 |
|
artikel
|
| 14 |
Theoretical kinetics studies on the temperature and pressure dependence of the reaction of ammonia with the Criegee intermediate CH2OO
|
Nazari, Afsaneh
|
|
|
141 |
11 |
|
artikel
|
| 15 |
Theoretical probing into complexation of Si-5LIO-1-Cm-3,2-HOPO with Uranyl
|
Lu, Yao
|
|
|
141 |
11 |
|
artikel
|
| 16 |
Theoretical study of CO adsorption on FexCuy (x + y = 3) clusters and reactive activity of their carbonyl complexes
|
Zhang, Jianhui
|
|
|
141 |
11 |
|
artikel
|
| 17 |
Theoretical study of the side reactions of ethanol-to-butadiene conversion on MgO catalyst: formation of diethyl ether, ethyl acetal, 1,3-butanediol, methyl ethyl ketone, n-butanol, butanal, and acetone
|
Kayanuma, Megumi
|
|
|
141 |
11 |
|
artikel
|
| 18 |
Vibrational Spectrum of ‘3-iodo-2-propynenitrile (IC3N)’ from accurate CCSD(T)-F12b/MP2-F12 potential energy surface
|
Pouchan, Claude
|
|
|
141 |
11 |
|
artikel
|
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