| nr |
titel |
auteur |
tijdschrift |
jaar |
jaarg. |
afl. |
pagina('s) |
type |
| 1 |
Computational design of boron doped lithium (BLin) cluster-based catalyst for N2 fixation
|
Riyaz, Mohd
|
|
2018
|
1130 |
C |
p. 107-112
|
artikel
|
| 2 |
Computational study of effect of solvents on vibrational spectra of coumarin 500
|
Singh, Randhir
|
|
2018
|
1130 |
C |
p. 46-57
|
artikel
|
| 3 |
Cu, Ag and Au clusters as air pollutants hunters
|
Reina, Miguel
|
|
2018
|
1130 |
C |
p. 15-23
|
artikel
|
| 4 |
Detection of nucleobases using 2D germanane nanosheet: A first-principles study
|
Srimathi, U.
|
|
2018
|
1130 |
C |
p. 68-76
|
artikel
|
| 5 |
Editorial Board
|
|
|
2018
|
1130 |
C |
p. ii
|
artikel
|
| 6 |
Effect of dopants and defect in graphene nanoribbons on dehydrogenation of MXH 4 , where M = Na , Li and X = Al , B
|
Meenakshi,
|
|
2018
|
1130 |
C |
p. 90-97
|
artikel
|
| 7 |
Electronic structure of phosphorene nanoflakes. A theoretical insight
|
Olmeda, Esaú Martínez
|
|
2018
|
1130 |
C |
p. 33-45
|
artikel
|
| 8 |
Heat of formation prediction by G4MP2-SFM schemes: An application to various nitroazole derivatives
|
Rashid, Md Al Mamunur
|
|
2018
|
1130 |
C |
p. 148-159
|
artikel
|
| 9 |
H proton intramolecular transformation in OH-OO -isoprene radicals
|
Ruan, Min
|
|
2018
|
1130 |
C |
p. 63-67
|
artikel
|
| 10 |
Ligand field splitting in homoleptic tetrahedral d10 transition metal complexes. Spectrochemical series
|
Patra, Shanti G.
|
|
2018
|
1130 |
C |
p. 77-82
|
artikel
|
| 11 |
Multireference equation of motion coupled cluster benchmark study of magnetic model systems
|
Wu, Siyuan
|
|
2018
|
1130 |
C |
p. 160-174
|
artikel
|
| 12 |
Non-covalent interaction in benzene and substituted benzene: A theoretical study
|
Kashyap, Chayanika
|
|
2018
|
1130 |
C |
p. 134-139
|
artikel
|
| 13 |
Novel nitrogen-doped Au-embedded graphene single-atom catalysts for acetylene hydrochlorination: A density functional theory study
|
Gong, Wanqi
|
|
2018
|
1130 |
C |
p. 83-89
|
artikel
|
| 14 |
Quasi-classical dynamics investigations of the F + D2O → DF + OD reaction on a full dimensional accurate potential energy surface
|
Liu, Aike
|
|
2018
|
1130 |
C |
p. 1-5
|
artikel
|
| 15 |
Re-evaluation of the standard thermochemical properties of the Al2 cluster on the basis of CBS thermochemistry of isogyric reactions and correlation dependencies
|
Poskrebyshev, Gregory A.
|
|
2018
|
1130 |
C |
p. 24-32
|
artikel
|
| 16 |
Retraction notice to “Ab initio study of AlBu i 3 self-association” [Comput. Theoret. Chem. 1111 (2017) 27–32]
|
Pankratyev, Evgeniy Yu.
|
|
2018
|
1130 |
C |
p. 175
|
artikel
|
| 17 |
The effect of radial and angular profiles of twisted laser beam on Coronene molecule located off the optical axis
|
Öncan, Mehmet
|
|
2018
|
1130 |
C |
p. 130-133
|
artikel
|
| 18 |
Theoretical insights on the C-C bond reductive elimination from Co(III) center
|
Ahmad, Khalil
|
|
2018
|
1130 |
C |
p. 140-147
|
artikel
|
| 19 |
Theoretical investigations on the atmospheric C2H5O2 + ClO reaction
|
Lu, Chenggang
|
|
2018
|
1130 |
C |
p. 113-120
|
artikel
|
| 20 |
Theoretical study of the azo dyes dissociation by advanced oxidation using Fukui indices. DFT calculations
|
Elhorri, Abdelkader M.
|
|
2018
|
1130 |
C |
p. 98-106
|
artikel
|
| 21 |
The physicochemical properties and tyrosinase inhibitory activity of ectoine and its analogues: A theoretical study
|
Behazin, Roya
|
|
2018
|
1130 |
C |
p. 6-14
|
artikel
|
| 22 |
The role of hyperconjugation in the unusual conformation of thymine: A natural bond orbital analysis
|
Rengifo, Emerson
|
|
2018
|
1130 |
C |
p. 58-62
|
artikel
|
| 23 |
Understanding the kinetics and molecular mechanism of the Curtius rearrangement of 3-oxocyclobutane-1-carbonyl azide
|
Nouri, Arezu
|
|
2018
|
1130 |
C |
p. 121-129
|
artikel
|
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