| nr |
titel |
auteur |
tijdschrift |
jaar |
jaarg. |
afl. |
pagina('s) |
type |
| 1 |
A comparative examination of density functional performance against the ISOL24/11 isomerization energy benchmark
|
Rayne, Sierra
|
|
2016
|
1090 |
C |
p. 147-152
6 p.
|
artikel
|
| 2 |
A density functional theory study on the interaction of dipicolinic acid with hydrated Fe2+ cation
|
Arabieh, Masoud
|
|
2016
|
1090 |
C |
p. 134-146
13 p.
|
artikel
|
| 3 |
Adsorption and dissociation of dinitrogen on transition metal (Ta, W and Re) doped MgO surface
|
Yadav, Manoj Kumar
|
|
2016
|
1090 |
C |
p. 165-170
6 p.
|
artikel
|
| 4 |
Calculations of shear viscosity, electric conductivity and diffusion coefficients of aqueous sodium perchlorate solutions from molecular dynamics simulations
|
Nieszporek, Krzysztof
|
|
2016
|
1090 |
C |
p. 52-57
6 p.
|
artikel
|
| 5 |
Chemical adsorption of phenacyl-1,2,3-benzotriazole over AMoO4 (010) scheelite surfaces. Structure and electronic properties
|
Lener, German
|
|
2016
|
1090 |
C |
p. 120-128
9 p.
|
artikel
|
| 6 |
Computational study on mechanisms and pathways of the atmospheric C2H5O2 +IO reaction
|
Wang, Juan
|
|
2016
|
1090 |
C |
p. 153-156
4 p.
|
artikel
|
| 7 |
Corrigendum to “Formation of reactive oxygen species by vanadium complexes [Comput. Theor. Chem. 1077 (2016) 99–105]”
|
Soriano-Agueda, Luis
|
|
2016
|
1090 |
C |
p. 80-81
2 p.
|
artikel
|
| 8 |
DFT explorations of quadrupole coupling constants for planar 5-fluorouracil pairs
|
Mirzaei, Mahmoud
|
|
2016
|
1090 |
C |
p. 67-73
7 p.
|
artikel
|
| 9 |
Editorial Board
|
|
|
2016
|
1090 |
C |
p. IFC-
1 p.
|
artikel
|
| 10 |
Electronic structure of the ZnCl molecule with rovibrational and ionicity studies of the ZnX (X=F, Cl, Br, I) compounds
|
Elmoussaoui, Soumaya
|
|
2016
|
1090 |
C |
p. 94-104
11 p.
|
artikel
|
| 11 |
Electrostatic surface potential analysis of the I 3 - ion in the gas phase, the condensed phase and a novel extrapolation to the solid state
|
Groenewald, Ferdinand
|
|
2016
|
1090 |
C |
p. 225-233
9 p.
|
artikel
|
| 12 |
Engineering of the electronic structure of graphene monoxide by out of plane and in-plane strains investigated by DFT
|
Jahanbin Sardroodi, Jaber
|
|
2016
|
1090 |
C |
p. 34-40
7 p.
|
artikel
|
| 13 |
Evaluation of some density functional methods for the estimation of hydrogen and carbon chemical shifts of phosphoramidates
|
Oliveira, Fabricio M.
|
|
2016
|
1090 |
C |
p. 218-224
7 p.
|
artikel
|
| 14 |
Geometric, electronic and magnetic properties of Au n , Au n−1Pt and Au n−2Pt2 (n =2–9) clusters: A first-principles study
|
Lu, Jun
|
|
2016
|
1090 |
C |
p. 157-164
8 p.
|
artikel
|
| 15 |
How does the presence of another isotopic species affect the ratio of the forward to backward emission fluxes in a slab geometry
|
Manassah, Jamal T.
|
|
2016
|
1090 |
C |
p. 82-87
6 p.
|
artikel
|
| 16 |
Intermolecular charge transfer as evidence for unusual O–H⋯C(sp3) hydrogen bond
|
Isaev, Alexander N.
|
|
2016
|
1090 |
C |
p. 180-192
13 p.
|
artikel
|
| 17 |
Molecular modelling of tantalum penta-halides during hydrolysis and oxidation reactions
|
Ungerer, M.J.
|
|
2016
|
1090 |
C |
p. 112-119
8 p.
|
artikel
|
| 18 |
MP2 study on the selectivity of gold catalysis with alkene and furan activation
|
Feng, Yan
|
|
2016
|
1090 |
C |
p. 245-252
8 p.
|
artikel
|
| 19 |
Nature of beryllium bonds in view of interacting quantum atoms and natural energy decomposition analysis
|
Eskandari, K.
|
|
2016
|
1090 |
C |
p. 74-79
6 p.
|
artikel
|
| 20 |
Ozonolysis mechanism of heterocyclic organic sulfides: A computational study
|
Wang, Hanlu
|
|
2016
|
1090 |
C |
p. 88-93
6 p.
|
artikel
|
| 21 |
Probing chemical bonding and optoelectronic properties of Square-Planar Aluminum, Gallium, and Nickel complexes
|
Chen, Zhenzhen
|
|
2016
|
1090 |
C |
p. 129-133
5 p.
|
artikel
|
| 22 |
Properties of neutral and charged cobalt-doped arsenic CoAs n (0±1) (n =1–15) clusters by density functional theory
|
Safer, S.
|
|
2016
|
1090 |
C |
p. 23-33
11 p.
|
artikel
|
| 23 |
Spherical conformational landscape shed new lights on fluxional nature of cyclopentane and its derivatives, confirmed by their Raman spectra
|
Sakhaee, N.
|
|
2016
|
1090 |
C |
p. 193-202
10 p.
|
artikel
|
| 24 |
Structural, electronic and mechanical properties of (Nb x Ti1 − x )2SC and (Nb x Zr1 − x )2SC (0⩽ x ⩽1) from first-principles investigations
|
Liu, Guoquan
|
|
2016
|
1090 |
C |
p. 58-66
9 p.
|
artikel
|
| 25 |
Structure, binding energy and chiral discrimination in oxathiirane homodimers
|
Sánchez-Sanz, Goar
|
|
2016
|
1090 |
C |
p. 171-179
9 p.
|
artikel
|
| 26 |
Study of mechanism of cyclohexane dehydrogenation by gas-phase Ti2 + cationic dimer in mixed PESs
|
Liu, Rui-Rui
|
|
2016
|
1090 |
C |
p. 203-213
11 p.
|
artikel
|
| 27 |
Substitution effects on interaction forces in Na+·C4H4O complexes. Computational study
|
Dawoud, Jamal N.
|
|
2016
|
1090 |
C |
p. 234-244
11 p.
|
artikel
|
| 28 |
Tautomerism in substituted pyridofuroxans: A theoretical study
|
Vega-Rodríguez, Sarai
|
|
2016
|
1090 |
C |
p. 105-111
7 p.
|
artikel
|
| 29 |
The non-IRC mechanism of OH anion reaction with CH3OOH revealed by direct dynamics simulations
|
Yang, Li
|
|
2016
|
1090 |
C |
p. 47-51
5 p.
|
artikel
|
| 30 |
Theoretical calculations on the mechanism of the elimination kinetics of allyl cyclohexyl-, -amine, -sulfide, -ether, and allyl ethyl ether in the gas phase
|
Espinoza, Solanged
|
|
2016
|
1090 |
C |
p. 6-16
11 p.
|
artikel
|
| 31 |
Theoretical kinetic study of the reaction of SF5 radical with F2, Cl2 and SF5
|
Buendía-Atencio, Cristian
|
|
2016
|
1090 |
C |
p. 41-46
6 p.
|
artikel
|
| 32 |
Theoretical studies on ammonia borane dehydrogenation catalyzed by iron pincer complexes
|
Kuroki, Ayaka
|
|
2016
|
1090 |
C |
p. 214-217
4 p.
|
artikel
|
| 33 |
Theoretical study of efficiency comparison of Ti (IV) alkoxides as initiators for ring-opening polymerization of ε-caprolactone
|
Silawanich, Atichart
|
|
2016
|
1090 |
C |
p. 17-22
6 p.
|
artikel
|
| 34 |
Theoretical study of the corrosion protection mechanism by carbon nanotubes
|
Butyrskaya, E.V.
|
|
2016
|
1090 |
C |
p. 1-5
5 p.
|
artikel
|
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