| nr |
titel |
auteur |
tijdschrift |
jaar |
jaarg. |
afl. |
pagina('s) |
type |
| 1 |
Analytical calculations of thermodynamic functions of lithium dimer using modified Tietz and Badawi-Bessis-Bessis potentials
|
Khordad, R.
|
|
2019
|
1155 |
C |
p. 1-8
|
artikel
|
| 2 |
A study of the basis set dependence of the bifunctional expression of the non-interacting kinetic energy for atomic systems
|
Finzel, Kati
|
|
2019
|
1155 |
C |
p. 56-60
|
artikel
|
| 3 |
Automated reaction path search calculations of spin-inversion mechanisms in the 6,4,2Nb + C2H4 reaction
|
Kawano, Masahiro
|
|
2019
|
1155 |
C |
p. 31-37
|
artikel
|
| 4 |
A XMS-CASPT2 non-adiabatic dynamics study on pyrrole
|
Heindl, Moritz
|
|
2019
|
1155 |
C |
p. 38-46
|
artikel
|
| 5 |
Computational study of electronic and optical properties of p-group atomic adsorption on α-Al2O3 (0001)
|
Shah, Janki
|
|
2019
|
1155 |
C |
p. 101-108
|
artikel
|
| 6 |
Computational study of the [(CO)2(benzoate)MII/III(terephthalate)]0/1+ complexes with M = V, Cr, Mn, Fe and Co
|
Shirani, Hossein
|
|
2019
|
1155 |
C |
p. 9-19
|
artikel
|
| 7 |
Density functional theory study of the CO adsorption on Ni4M (M = Mo, Sc, and Y) nanoclusters
|
Pangh, Abdolhakim
|
|
2019
|
1155 |
C |
p. 47-55
|
artikel
|
| 8 |
Editorial Board
|
|
|
2019
|
1155 |
C |
p. ii
|
artikel
|
| 9 |
High-level theoretical study of the hydrogen abstraction reaction H2S + O2 = SH + HO2 and prediction of the rate constants
|
Wang, Quan-De
|
|
2019
|
1155 |
C |
p. 61-66
|
artikel
|
| 10 |
Possible low-energy isomers of OH n (H2O)4 (n = 0, ±1) clusters via the particle swarm optimization algorithm: An ab initio study
|
Wen, Yi-Ming
|
|
2019
|
1155 |
C |
p. 20-30
|
artikel
|
| 11 |
QM/MM nonadiabatic dynamics simulation on ultrafast excited-state relaxation in osmium(II) compounds in solution
|
Fang, Ye-Guang
|
|
2019
|
1155 |
C |
p. 90-100
|
artikel
|
| 12 |
Renner-Teller and pseudo-Renner-Teller interactions in the electronic ground and excited states of the dicyanoacetylene radical cation: Assignment of vibronic spectrum and elucidation of nonradiative and radiative decay mechanisms
|
Ghosh, Arpita
|
|
2019
|
1155 |
C |
p. 109-124
|
artikel
|
| 13 |
Stereo-dynamics of the reaction C + SH(D,T)(v = 0, j = 0) → H(D,T) + CS based on a recent excited state potential energy surface
|
Yue, Da-Guang
|
|
2019
|
1155 |
C |
p. 82-89
|
artikel
|
| 14 |
Thermodynamic stability and pressure dependence of FePO4 polymorphs
|
Lethole, N.L.
|
|
2019
|
1155 |
C |
p. 67-74
|
artikel
|
| 15 |
Understanding hydroxide reactions with guanidinium-based anion exchange polymers under conditions relevant to bipolar membrane electrodialysis
|
Farrell, James
|
|
2019
|
1155 |
C |
p. 75-81
|
artikel
|
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