| nr |
titel |
auteur |
tijdschrift |
jaar |
jaarg. |
afl. |
pagina('s) |
type |
| 1 |
Analytic calculation of ground state splitting in symmetric double well potential
|
Sitnitsky, A.E.
|
|
|
1138 |
C |
p. 15-22
|
artikel
|
| 2 |
Computational modeling of the dinuclear metal complexes with di-o-quinones comprising paramagnetic acene linker groups
|
Starikova, Alyona A.
|
|
|
1138 |
C |
p. 163-167
|
artikel
|
| 3 |
DFT investigation of methane metathesis with L2AnCH3 actinide complexes catalysts (L = Cl, Cp, Cp*; An = Ac, Th, Pa, U, Np, Pu)
|
Talbi-Ingrachen, Fazia
|
|
|
1138 |
C |
p. 123-134
|
artikel
|
| 4 |
Diels-Alder cycloaddition versus ring-opening esterification: A computational study of the mechanism of formation of oxa-norbonene lactones from the reaction of furfuryl alcohol and itaconic anhydride
|
Fosu, Evans
|
|
|
1138 |
C |
p. 7-14
|
artikel
|
| 5 |
Editorial Board
|
|
|
|
1138 |
C |
p. ii
|
artikel
|
| 6 |
Electronic Stark effect for a single molecule: Theoretical UV response
|
Gurav, Nalini D.
|
|
|
1138 |
C |
p. 23-38
|
artikel
|
| 7 |
Insight into interaction properties between mercury and lead cations with chitosan and chitin: Density functional theory studies
|
Jeremić, S.
|
|
|
1138 |
C |
p. 99-106
|
artikel
|
| 8 |
Key heptagon-containing metallofullerene intermediates in the LaSc2N@D5h (6)-C80 formation pathway: A theoretical study
|
Yin, Fanhua
|
|
|
1138 |
C |
p. 158-162
|
artikel
|
| 9 |
Kinetic effects in 2D and 3D quantum dots: Comparison between high and low electron correlation regimes
|
Slamet, Marlina
|
|
|
1138 |
C |
p. 140-157
|
artikel
|
| 10 |
Linear correlation between DSSC efficiency, intramolecular charge transfer characteristics, and NLO properties – DFT approach
|
Patil, Dinesh S.
|
|
|
1138 |
C |
p. 75-83
|
artikel
|
| 11 |
Mono substituted pyrenes as multifunctional materials for OLED: Analysis of the substituent effects on the charge transport properties using DFT methods
|
Surukonti, Niveditha
|
|
|
1138 |
C |
p. 48-56
|
artikel
|
| 12 |
Nonlinear optical, IR and orbital properties of Ni doped MgO nanoclusters: A DFT investigation
|
Rad, Ali Shokuhi
|
|
|
1138 |
C |
p. 39-47
|
artikel
|
| 13 |
Novel method to detect the lung cancer biomarker volatiles using hydrogen vacant silicane nanosheets: A DFT investigation
|
Nagarajan, V.
|
|
|
1138 |
C |
p. 107-116
|
artikel
|
| 14 |
Structure stability and electronic properties of Pt m Ir n (m + n = 2–7) clusters: A DFT study
|
Gao, Kun
|
|
|
1138 |
C |
p. 168-175
|
artikel
|
| 15 |
Study of gas-phase reactions within the modified Marcus model. II. CH3OH + CH3 → CH2OH + CH4
|
Romanskii, I.A.
|
|
|
1138 |
C |
p. 66-74
|
artikel
|
| 16 |
The computational probing of carrier transport in MAPbI3−xClx
|
Wang, Kan
|
|
|
1138 |
C |
p. 135-139
|
artikel
|
| 17 |
Theoretical investigation of organotin(IV) complexes of substituted benzohydroxamic acids
|
Arora, Richa
|
|
|
1138 |
C |
p. 57-65
|
artikel
|
| 18 |
Theoretical study of the mechanism and regioselectivity of the alkylation reaction of the phenoxide ion in polar protic and aprotic solvents
|
Nogueira, Isac C.
|
|
|
1138 |
C |
p. 117-122
|
artikel
|
| 19 |
Theoretical study on abnormal trans-effect of chloride, bromide and iodide ligands in iridium complexes
|
Wang, Chen
|
|
|
1138 |
C |
p. 1-6
|
artikel
|
| 20 |
The reactivity of coordinatively unsaturated iridium methylene complex IrCH2[N(SiMe2CH2PPh2)2]: A quantum chemistry study
|
Wu, Zunyi
|
|
|
1138 |
C |
p. 91-98
|
artikel
|
| 21 |
Thermodynamic selectivity of multicenter chemical reactions. A statistical quantification of a widespread intuitive approach and its application to reactions of fullerenes
|
Sh. Sabirov, Denis
|
|
|
1138 |
C |
p. 84-90
|
artikel
|
Tijdschrift beschrijving