| nr |
titel |
auteur |
tijdschrift |
jaar |
jaarg. |
afl. |
pagina('s) |
type |
| 1 |
Adsorption of NO, NO2, CO, H2O and CO2 over isolated monovalent cations in faujasite zeolite: a periodic DFT investigation
|
Hessou, E. P.
|
|
2018
|
137 |
12 |
p. 1-12
|
artikel
|
| 2 |
A fragment-based approximation of the Pauli kinetic energy
|
Finzel, Kati
|
|
2018
|
137 |
12 |
p. 1-9
|
artikel
|
| 3 |
Comparison of halide donators based on pi···M (M = Cu, Ag, Au), pi···H and pi···halogen bonds
|
Zheng, Baishu
|
|
2018
|
137 |
12 |
p. 1-13
|
artikel
|
| 4 |
Computational explanation for interaction between amino acid and nitrogen-containing graphene
|
Chen, Jian-Houng
|
|
2018
|
137 |
12 |
p. 1-12
|
artikel
|
| 5 |
Computational study on the hydrolysis of halomethanes
|
Ruan, Min
|
|
2018
|
137 |
12 |
p. 1-10
|
artikel
|
| 6 |
Conical intersection properties unraveled by the position spread tensor
|
Segalina, Alekos
|
|
2018
|
137 |
12 |
p. 1-9
|
artikel
|
| 7 |
Dipolar cycloadditions and the “|Δμ| big is good” rule: a computational study
|
Miranda-Quintana, Ramón Alain
|
|
2018
|
137 |
12 |
p. 1-7
|
artikel
|
| 8 |
Does the exchange–correlation kernel fxc have a very long-ranged dependence on the groundstate electron density?
|
Dobson, John F.
|
|
2018
|
137 |
12 |
p. 1-7
|
artikel
|
| 9 |
Editorial: in memoriam János G. Ángyán (1956–2017)
|
Reinhardt, P.
|
|
2018
|
137 |
12 |
p. 1-3
|
artikel
|
| 10 |
Electronic transport induced by edge modification of graphene electrodes in single molecular device
|
Yang, Jingjuan
|
|
2018
|
137 |
12 |
p. 1-6
|
artikel
|
| 11 |
Local and global interpolations along the adiabatic connection of DFT: a study at different correlation regimes
|
Kooi, Derk P.
|
|
2018
|
137 |
12 |
p. 1-12
|
artikel
|
| 12 |
Modeling induction phenomena in amino acid cation–$$\pi $$π interactions
|
Rupakheti, Chetan Raj
|
|
2018
|
137 |
12 |
p. 1-6
|
artikel
|
| 13 |
Molecular interactions in electron-groups embedding generalized valence bond picture
|
Pastorczak, Ewa
|
|
2018
|
137 |
12 |
p. 1-10
|
artikel
|
| 14 |
Multiple impurities and combined local density approximations in site-occupation embedding theory
|
Senjean, Bruno
|
|
2018
|
137 |
12 |
p. 1-21
|
artikel
|
| 15 |
Natural orbitals of the ground state of the two-electron harmonium atom
|
Cioslowski, Jerzy
|
|
2018
|
137 |
12 |
p. 1-11
|
artikel
|
| 16 |
Quantum chemical calculations support pseudouridine synthase reaction through a glycal intermediate and provide details of the mechanism
|
Kiss, Dóra J.
|
|
2018
|
137 |
12 |
p. 1-12
|
artikel
|
| 17 |
Random phase approximation in projected oscillator orbitals
|
Mussard, Bastien
|
|
2018
|
137 |
12 |
p. 1-7
|
artikel
|
| 18 |
Range-separated density-functional theory applied to the beryllium dimer and trimer
|
Reinhardt, Peter
|
|
2018
|
137 |
12 |
p. 1-8
|
artikel
|
| 19 |
Spherical box model for London dispersion interactions
|
Jansen, Georg
|
|
2018
|
137 |
12 |
p. 1-8
|
artikel
|
| 20 |
Structural, optical and nonlinear optical properties and TD-DFT analysis of heteroleptic bis-cyclometalated iridium(III) complex containing 2-phenylpyridine and picolinate ligands
|
Hadji, Djebar
|
|
2018
|
137 |
12 |
p. 1-10
|
artikel
|
| 21 |
The Infrared spectrum of very large (periodic) systems: global versus fragment strategies—the case of three defects in diamond
|
Pascale, Fabien
|
|
2018
|
137 |
12 |
p. 1-7
|
artikel
|
| 22 |
Transition state optimization of periodic systems using delocalized internal coordinates
|
Bučko, Tomáš
|
|
2018
|
137 |
12 |
p. 1-10
|
artikel
|
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