| nr |
titel |
auteur |
tijdschrift |
jaar |
jaarg. |
afl. |
pagina('s) |
type |
| 1 |
Assessment of the performance of four dispersion-corrected DFT methods using optoelectronic properties and binding energies of organic monomer/fullerene pairs
|
Ayoub, Sarah A.
|
|
|
1139 |
C |
p. 15-26
|
artikel
|
| 2 |
Computational design of high energy density materials with zero oxygen balance: A combination of furazan and piperazine rings
|
Lin, He
|
|
|
1139 |
C |
p. 44-49
|
artikel
|
| 3 |
Conformational analysis of a TADDOL-based phosphoramidite P,N ligand in a palladium(II) η 3-π-allyl complex
|
Ateşin, Tülay A.
|
|
|
1139 |
C |
p. 70-76
|
artikel
|
| 4 |
Dynamic first hyperpolarizability of trans- and cis-isomers of azobenzene chromophore DO3 calculated at DFT and MP2 levels
|
Vasilyev, Ilya V.
|
|
|
1139 |
C |
p. 1-8
|
artikel
|
| 5 |
Editorial Board
|
|
|
|
1139 |
C |
p. ii
|
artikel
|
| 6 |
Effect of counterion on the reactivity, stability, aromaticity and charge distribution in mono- and polyphosphacyclopentadienide ions – A theoretical investigation
|
Mary, Angelina
|
|
|
1139 |
C |
p. 27-37
|
artikel
|
| 7 |
Electronic structure and spectral properties of indole based fluorescent styryl dyes: Comprehensive study on linear and non-linear optical properties by DFT/TDDFT method
|
Mohbiya, Dhanraj R.
|
|
|
1139 |
C |
p. 90-101
|
artikel
|
| 8 |
Halogen bonding in self-assembling systems: A comparison of intra- and interchain binding energies
|
Orlova, Angelica P.
|
|
|
1139 |
C |
p. 63-69
|
artikel
|
| 9 |
Mechanistic insights into the chemoselectivity of PtCln (n = 2, 4)-catalyzed OH insertion and cyclopropanation compared to Rh- and Cu-catalyzed reactions
|
Yan, Pen-Ji
|
|
|
1139 |
C |
p. 55-62
|
artikel
|
| 10 |
Probing the geometric structures and bonding mechanisms of CuI hybrid clusters: Cu4I4 −/0
|
Lu, Sheng-Jie
|
|
|
1139 |
C |
p. 102-105
|
artikel
|
| 11 |
Study on the reaction of trimethylaluminum dimer and ammonia based on density functional theory
|
Yuan, Yinmei
|
|
|
1139 |
C |
p. 77-81
|
artikel
|
| 12 |
The oxygen-atom transfer reactions of Mo-diselenolene biomimetic complexes: A computational investigation
|
Bushnell, Eric A.C.
|
|
|
1139 |
C |
p. 38-43
|
artikel
|
| 13 |
Understanding the structure, reactivity and absorption spectra of borazine doped pillar[5]arene: A DFT study
|
Sharma, Himakshi
|
|
|
1139 |
C |
p. 82-89
|
artikel
|
| 14 |
Valence bond structures for molecules with 5-electron 3- centre bonding units
|
Harcourt, Richard D.
|
|
|
1139 |
C |
p. 50-54
|
artikel
|
| 15 |
Vibrational and rotational excitation studies of the reaction Au+ + H2 → AuH+ + H using the time-dependent wave packet approach
|
Xu, Jinghua
|
|
|
1139 |
C |
p. 9-14
|
artikel
|
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