| nr |
titel |
auteur |
tijdschrift |
jaar |
jaarg. |
afl. |
pagina('s) |
type |
| 1 |
A benchmark of Gutzwiller conjugate gradient minimization method in ground state energy calculations of dimers
|
Dong, Yue-Hang
|
|
|
1185 |
C |
p.
|
artikel
|
| 2 |
Al-doped hexa-peri-hexabenzocoronene nanographene as an electronic CO gas sensor
|
Wang, Dechun
|
|
|
1185 |
C |
p.
|
artikel
|
| 3 |
Chrysazin semiquinone radical anion. A theoretical study of the influence of the solvent on the electron spin resonance spectrum
|
Spanget–Larsen, Jens
|
|
|
1185 |
C |
p.
|
artikel
|
| 4 |
Computational study on the mechanism of CBT-Cys click reaction
|
Xu, Yanyan
|
|
|
1185 |
C |
p.
|
artikel
|
| 5 |
Computing thermodynamic properties of the O2 and H2 molecules with multi-parameter exponential-type potential
|
Bakhti, H.
|
|
|
1185 |
C |
p.
|
artikel
|
| 6 |
Editorial Board
|
|
|
|
1185 |
C |
p.
|
artikel
|
| 7 |
Iron ions chelation-based antioxidant potential vs. pro-oxidant risk of ferulic acid: A DFT study in aqueous phase
|
Truong, Dinh Hieu
|
|
|
1185 |
C |
p.
|
artikel
|
| 8 |
Mechanisms of chemoselectivity for acyl and decarbonylative Suzuki–Miyaura coupling of N-acetyl amide with arylboronic acid catalyzed by Pd and Ni catalysts: Insights from DFT calculations
|
Liu, Jian
|
|
|
1185 |
C |
p.
|
artikel
|
| 9 |
Novel gamma arsenene nanosheets as sensing medium for vomiting agents: A first-principles research
|
Swetha, Baswa
|
|
|
1185 |
C |
p.
|
artikel
|
| 10 |
ReaxFF MD simulations of thermolysis mechanism of 2, 6-diamino-3, 5-dinitropyrazine-1-oxidated
|
Jiang, Jun
|
|
|
1185 |
C |
p.
|
artikel
|
| 11 |
Solvent effect on excited-state intramolecular proton transfer process based on ‘naked’ diazaborepins
|
Zhang, Nuonuo
|
|
|
1185 |
C |
p.
|
artikel
|
| 12 |
The effects of ligand charge, orientation and size on the binding of potential inhibitors for aldehyde dehydrogenase
|
Magee, Caroline A.
|
|
|
1185 |
C |
p.
|
artikel
|
| 13 |
Theoretical research on nonlinear optical properties of sandwich compounds M3-NO3-M'3 (M, M' = Li, Na, K)
|
Yu, Jie
|
|
|
1185 |
C |
p.
|
artikel
|
| 14 |
Theoretical study of isomers XBEY, BEXY, and XYBE (E = N, P, and As, and X, Y = F and Cl): Substituent effect
|
Junxi, Liang
|
|
|
1185 |
C |
p.
|
artikel
|
| 15 |
Theoretical study on the kinetics of the CF3O + NO reaction
|
Xu, Guohua
|
|
|
1185 |
C |
p.
|
artikel
|
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