| nr |
titel |
auteur |
tijdschrift |
jaar |
jaarg. |
afl. |
pagina('s) |
type |
| 1 |
About Lewis’s heritage: chemical interpretations and quantum chemistry
|
Silvi, Bernard
|
|
2017
|
136 |
9 |
p. 1-6
|
artikel
|
| 2 |
Activation of acetonitrile by gas-phase uranium: bond structure analysis and spin–flip reaction mechanism
|
Wang, Xiaoli
|
|
2017
|
136 |
9 |
p. 1-8
|
artikel
|
| 3 |
A molecular electron density theory study of [3 + 2] cycloaddition reactions of chiral azomethine ylides with β-nitrostyrene
|
Nasri, Lilia
|
|
2017
|
136 |
9 |
p. 1-12
|
artikel
|
| 4 |
Charge transport, optical and nonlinear optical properties of $$\hbox {CF}_{3}$$CF3-substituted acene compounds: a DFT study
|
Sahoo, Smruti Ranjan
|
|
2017
|
136 |
9 |
p. 1-15
|
artikel
|
| 5 |
Comprehensive approach to simulate vibrationally resolved phosphorescence spectra of gold(III) complexes using DFT including temperature effects
|
Ayache, Hayat
|
|
2017
|
136 |
9 |
p. 1-9
|
artikel
|
| 6 |
Density functional theory study on structural and mechanical properties of graphene, T-graphene, and R-graphyne
|
Majidi, R.
|
|
2017
|
136 |
9 |
p. 1-7
|
artikel
|
| 7 |
Do fractionally incremented nuclear charges improve time-dependent density functional theory excitation energies as reliably as fractional orbital populations?
|
Komsa, Darya N.
|
|
2017
|
136 |
9 |
p. 1-6
|
artikel
|
| 8 |
Effect of alloying on the catalytic properties of Pt–Ni bimetallic subnanoclusters: a theoretical investigation
|
Chi, Yuhua
|
|
2017
|
136 |
9 |
p. 1-10
|
artikel
|
| 9 |
Effect of hydrogen bond on the viscosity of ionic liquid studied by combination of molecular dynamics and quantum chemistry
|
Ma, Yuan
|
|
2017
|
136 |
9 |
p. 1-13
|
artikel
|
| 10 |
Electron sharing and localization in real space for the Mott transition from 1RDMFT periodic calculations
|
Baranov, Alexey I.
|
|
2017
|
136 |
9 |
p. 1-10
|
artikel
|
| 11 |
Erratum to: The comparative study on bulk-PtSe2 and 2D 1-Layer-PtSe2 under high pressure via first-principle calculations
|
Lei, Jin-Qiao
|
|
2017
|
136 |
9 |
p. 1
|
artikel
|
| 12 |
Fast calculation of two-electron-repulsion integrals: a numerical approach
|
Lopes, Pedro E. M.
|
|
2017
|
136 |
9 |
p. 1-13
|
artikel
|
| 13 |
Is curcumin a good scavenger of reactive oxygen species? A computational investigation
|
Anjomshoa, Sima
|
|
2017
|
136 |
9 |
p. 1-6
|
artikel
|
| 14 |
Mechanistic insights into silver-catalyzed intramolecular aminofluorination of activated allene
|
Xiang, Zhang
|
|
2017
|
136 |
9 |
p. 1-9
|
artikel
|
| 15 |
Mechanistic insights into the γ-elimination reaction of l-methionine catalyzed by methionine γ-lyase (MGL)
|
Lin, Beibei
|
|
2017
|
136 |
9 |
p. 1-11
|
artikel
|
| 16 |
Scaling reducibility of metal oxides
|
Helali, Z.
|
|
2017
|
136 |
9 |
p. 1-16
|
artikel
|
| 17 |
Specificities of application of the supermolecule method to the calculation of reaction mechanisms in a protonodonor medium. Ethylene carbonate aminolysis in methanol
|
Zabalov, Maxim V.
|
|
2017
|
136 |
9 |
p. 1-20
|
artikel
|
| 18 |
Substituent effects in cubane and hypercubane: a DFT and QTAIM study
|
Pichierri, Fabio
|
|
2017
|
136 |
9 |
p. 1-10
|
artikel
|
| 19 |
The CO2 dissociation mechanism on the small copper clusters—the influence of geometry
|
Klaja, Oskar
|
|
2017
|
136 |
9 |
p. 1-9
|
artikel
|
| 20 |
The comparative study on bulk-PtSe2 and 2D 1-Layer-PtSe2 under high pressure via first-principle calculations
|
Lei, Jin-Qiao
|
|
2017
|
136 |
9 |
p. 1-10
|
artikel
|
| 21 |
Two-point weighted density approximations for the kinetic energy density functional
|
Chakraborty, Debajit
|
|
2017
|
136 |
9 |
p. 1-12
|
artikel
|
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