| nr |
titel |
auteur |
tijdschrift |
jaar |
jaarg. |
afl. |
pagina('s) |
type |
| 1 |
Ab initio electronic structure and transition properties of CH+ isotope series including spin-orbit coupling
|
Gao, Yufeng
|
|
2017
|
1117 |
C |
p. 276-284
9 p.
|
artikel
|
| 2 |
Arguing on the roles of various non-covalent interactions in governing the global stabilization/destabilization of 3-hydroxy-2-pyridin-2-yl-propenal: An AIM-based approach
|
Ganguly, Aniruddha
|
|
2017
|
1117 |
C |
p. 108-118
11 p.
|
artikel
|
| 3 |
Aromaticity of the chelate rings. The case of bis(ethylenediamine)nickel(II)
|
Patra, Shanti G.
|
|
2017
|
1117 |
C |
p. 55-60
6 p.
|
artikel
|
| 4 |
A theoretical investigation on Si n Mn 2 + Clusters (n =1–10): Geometry, stability, and magnetic properties
|
Mai, Nguyen Thi
|
|
2017
|
1117 |
C |
p. 124-129
6 p.
|
artikel
|
| 5 |
A theoretical study on [2+2] cycloaddition reactions under visible light irradiation induced by energy transfer
|
Jiao, Mingyang
|
|
2017
|
1117 |
C |
p. 47-54
8 p.
|
artikel
|
| 6 |
A theoretical study on the mechanism of xylobiose during pyrolysis process
|
Li, Zeyu
|
|
2017
|
1117 |
C |
p. 130-140
11 p.
|
artikel
|
| 7 |
Best methods for calculating interaction energies in 2-butene and butane systems
|
Zarić, Milana M.
|
|
2017
|
1117 |
C |
p. 150-161
12 p.
|
artikel
|
| 8 |
Comparative theoretical study of three C56 fullerenes, their chlorinated derivatives, and chlorofullerene oxides
|
Zhang, Fuwei
|
|
2017
|
1117 |
C |
p. 81-86
6 p.
|
artikel
|
| 9 |
Computational study on the mechanism and kinetics for reaction of CH3SH+H with water vapor
|
Du, Benni
|
|
2017
|
1117 |
C |
p. 235-240
6 p.
|
artikel
|
| 10 |
DFT and conceptual-DFT assessment on selective tertiary amine functionalized calix[4]arene-anion interaction
|
Demir, Serkan
|
|
2017
|
1117 |
C |
p. 292-298
7 p.
|
artikel
|
| 11 |
Distorted naphthalenes and azulenes
|
Novak, Igor
|
|
2017
|
1117 |
C |
p. 251-257
7 p.
|
artikel
|
| 12 |
Editorial Board
|
|
|
2017
|
1117 |
C |
p. IFC-
1 p.
|
artikel
|
| 13 |
Effect of an external electric field on the CN cleavage reactions in nitromethane and triaminotrinitrobenzene
|
Lv, Li
|
|
2017
|
1117 |
C |
p. 215-219
5 p.
|
artikel
|
| 14 |
First-principles investigation on vibrational properties of coinage metal (4, 2) nanotubes
|
Yang, Aping
|
|
2017
|
1117 |
C |
p. 285-291
7 p.
|
artikel
|
| 15 |
Formaldehyde adsorption on graphane
|
Ventura-Macias, Emiliano
|
|
2017
|
1117 |
C |
p. 119-123
5 p.
|
artikel
|
| 16 |
Interaction between anti-cancer drug hydroxycarbamide and boron nitride nanotube: A long-range corrected DFT study
|
Hesabi, Maryam
|
|
2017
|
1117 |
C |
p. 61-80
20 p.
|
artikel
|
| 17 |
Interaction between 1-phenylethanone, 2-phenyl-2-propanol, and isopropenylbenzene with water molecules: A computational study
|
Iwata, Shinya
|
|
2017
|
1117 |
C |
p. 188-195
8 p.
|
artikel
|
| 18 |
Ionic species in vapour over barium diiodide: Quantum chemical study of structure and thermodynamic properties
|
Jacob, Fortunatus
|
|
2017
|
1117 |
C |
p. 196-206
11 p.
|
artikel
|
| 19 |
Mapping photo-induced current density of Mg-porphyrin under twisted light
|
Koç, Fatih
|
|
2017
|
1117 |
C |
p. 87-91
5 p.
|
artikel
|
| 20 |
Mechanistic and spectral investigation on the deamination of ammeline and ammelide
|
Almatarneh, Mansour H.
|
|
2017
|
1117 |
C |
p. 92-99
8 p.
|
artikel
|
| 21 |
Multireference configuration interaction study on the ground and excited electronic states of the AlO+ molecule
|
Yan, Peiyuan
|
|
2017
|
1117 |
C |
p. 258-265
8 p.
|
artikel
|
| 22 |
New nanostructures of carbon: Quasi-fullerenes Cn-q (n=20, 42, 48, 60)
|
Celaya, Christian A.
|
|
2017
|
1117 |
C |
p. 20-29
10 p.
|
artikel
|
| 23 |
Pesticide interaction with environmentally important cations: A molecular dynamics and DFT study of metamitron and fenhexamid
|
Belzunces, Bastien
|
|
2017
|
1117 |
C |
p. 220-234
15 p.
|
artikel
|
| 24 |
Physical adsorption of N-containing heterocycles on graphene-like boron nitride-carbon heterostructures: A DFT study
|
Petrushenko, Igor K.
|
|
2017
|
1117 |
C |
p. 162-168
7 p.
|
artikel
|
| 25 |
Reaction path scans: Aza-Michael reactions of isatin Imines
|
Metsala, Andrus
|
|
2017
|
1117 |
C |
p. 30-40
11 p.
|
artikel
|
| 26 |
Real-time TD-DFT study on the dioxygen/superoxide radical charge transfer reaction
|
Workman, Aron Sc.
|
|
2017
|
1117 |
C |
p. 207-214
8 p.
|
artikel
|
| 27 |
Stability, metastability and spectroscopic properties of some low-lying electronic states of C2H−and N2H−
|
Tchatchouang, M.
|
|
2017
|
1117 |
C |
p. 241-250
10 p.
|
artikel
|
| 28 |
The geometric and electronic structures of AlnNam (n=5, 6; n+m≤10) clusters
|
Jing, Pengju
|
|
2017
|
1117 |
C |
p. 1-11
11 p.
|
artikel
|
| 29 |
The interaction of proteins with silica surfaces. Part I: Ab initio modeling
|
Trachta, Michal
|
|
2017
|
1117 |
C |
p. 100-107
8 p.
|
artikel
|
| 30 |
The molecular structures and spectroscopic properties of the ground state and the first excited state of pVP
|
Wu, Lidan
|
|
2017
|
1117 |
C |
p. 266-275
10 p.
|
artikel
|
| 31 |
Theoretical investigation of hydrogen bonding in the H2SO4⋯HNO3 system
|
Balcı, F. Mine
|
|
2017
|
1117 |
C |
p. 41-46
6 p.
|
artikel
|
| 32 |
Theoretical research on the catalytic reaction mechanism of N2O and CO over Ni5 cluster
|
Han, Yan-Xia
|
|
2017
|
1117 |
C |
p. 12-19
8 p.
|
artikel
|
| 33 |
Theoretical study of intermolecular interactions in FH⋯C4B2H6⋯X clusters (X=H2O, CH3OH, NH3, O2, N2, HCN, CO, NO and CO2)
|
Zare, Nahid
|
|
2017
|
1117 |
C |
p. 169-176
8 p.
|
artikel
|
| 34 |
Theoretical study on the reaction of Cp*(pentamethylcyclopentadienyl)(Cl)Zr(diene) with isonitriles
|
Du, Ming-Ran
|
|
2017
|
1117 |
C |
p. 177-187
11 p.
|
artikel
|
| 35 |
Two kinds of XH⋯C(sp3) hydrogen bond formed by the methide anion: Syn- and anti-orientation of monomers
|
Isaev, Alexander N.
|
|
2017
|
1117 |
C |
p. 141-149
9 p.
|
artikel
|
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