| nr |
titel |
auteur |
tijdschrift |
jaar |
jaarg. |
afl. |
pagina('s) |
type |
| 1 |
A computational investigation of monosubstituted boroxines(RH2B3O3): structure and formation
|
Rao, Niny Z.
|
|
2015
|
26 |
4 |
p. 1151-1162
|
artikel
|
| 2 |
ACS memorial plaques in New York City
|
Hargittai, Istvan
|
|
2015
|
26 |
4 |
p. 899-903
|
artikel
|
| 3 |
A DFT study of inter- and intramolecular proton transfer in 2-selenobarbituric acid tautomers
|
Tavakol, Hossein
|
|
2015
|
26 |
4 |
p. 1049-1057
|
artikel
|
| 4 |
Behavior of the bischelate platinum(II) complexes [Pt(S^N)(C^N)] (S^N = pyridine-2-thionate, C^N = 2-phenylpyridinate or benzo[h]quinolate) toward C–I bond activation; a DFT study
|
Darani, Farzane Ahmadi
|
|
2014
|
26 |
4 |
p. 961-969
|
artikel
|
| 5 |
Cyclosulfurization of C60 and C70 fullerenes: a DFT study
|
Anafcheh, Maryam
|
|
2015
|
26 |
4 |
p. 1115-1124
|
artikel
|
| 6 |
Density functional theory (DFT) prediction of structural and spectroscopic parameters of cytosine using harmonic and anharmonic approximations
|
Wałęsa, Roksana
|
|
2015
|
26 |
4 |
p. 1083-1093
|
artikel
|
| 7 |
Detailed atomistic molecular modeling of a potent type ΙΙ p38α inhibitor
|
Ebadi, Seyed Ahmad
|
|
2015
|
26 |
4 |
p. 1125-1137
|
artikel
|
| 8 |
Dipeptides containing N-terminal threonine residues: quantum chemical structural studies on nonionic, zwitterionic and water-clustered systems
|
Das, Gunajyoti
|
|
2015
|
26 |
4 |
p. 1025-1037
|
artikel
|
| 9 |
Kinetic and mechanistic insight into Lewis base and acid-mediated phenylselenoetherification of 2,6-dimethyl-hept-5-en-2-ol
|
Kostić, Marina D.
|
|
2015
|
26 |
4 |
p. 915-922
|
artikel
|
| 10 |
Molecular modeling and experimental studies on structure and NMR parameters of 9-benzyl-3,6-diiodo-9H-carbazole
|
Radula-Janik, Klaudia
|
|
2015
|
26 |
4 |
p. 997-1006
|
artikel
|
| 11 |
NMR conformational analysis in solution of a potent class of cysteine proteases inhibitors
|
Rotondo, Archimede
|
|
2015
|
26 |
4 |
p. 943-950
|
artikel
|
| 12 |
Quantum chemical study on influence of the substitution effect on the structural and electronic properties and intramolecular hydrogen bonding of 2-nitrophenyl hydrosulfide in ground and electronic excited state
|
Heydari, Hadiseh
|
|
2014
|
26 |
4 |
p. 971-987
|
artikel
|
| 13 |
RAHB concept and σ-skeleton in some oximes of 3-hydroxy fulvene; DFT, AIM, ELF and NBO studies
|
Vatanparast, Morteza
|
|
2015
|
26 |
4 |
p. 1039-1048
|
artikel
|
| 14 |
Structure, energetic performance, and decomposition mechanism of four azidoazoles
|
Yang, Junqing
|
|
2015
|
26 |
4 |
p. 1077-1082
|
artikel
|
| 15 |
Symmetry of icosahedral quasicrystals
|
Madison, A. E.
|
|
2015
|
26 |
4 |
p. 923-942
|
artikel
|
| 16 |
Synthesis, molecular structure, spectroscopic investigations and computational studies of (E)-1-(4-(4-(diethylamino)-2-hydroxybenzylideneamino)phenyl)ethanone
|
Kanaani, Ayoub
|
|
2015
|
26 |
4 |
p. 1095-1113
|
artikel
|
| 17 |
The analysis of electronic structures, adsorption properties, NBO, QTAIM and NMR parameters of the adsorbed hydrogen sulfide on various sites of the outer surface of aluminum phosphide nanotube: a DFT study
|
Zaboli, Maryam
|
|
2015
|
26 |
4 |
p. 1059-1075
|
artikel
|
| 18 |
The influence of cations and anions on some structural and electronic properties of single-walled zigzag boron nitride and aluminum nitride nanotubes: a computational study
|
Masoodi, Hamid Reza
|
|
2015
|
26 |
4 |
p. 1013-1024
|
artikel
|
| 19 |
Theoretical analysis of the rotational barrier in ethane: cause and consequences
|
Baranac-Stojanović, Marija
|
|
2015
|
26 |
4 |
p. 989-996
|
artikel
|
| 20 |
Theoretical aspects of the unexpected regiospecific synthesis of pyrazole-5-carboxylates from unsymmetrical enaminodiketones
|
Rozada, Thiago C.
|
|
2015
|
26 |
4 |
p. 1007-1011
|
artikel
|
| 21 |
Theoretical insight into sulfur–aromatic interactions with extension to D2 receptor activation mechanism
|
Senćanski, Milan
|
|
2015
|
26 |
4 |
p. 1139-1149
|
artikel
|
| 22 |
Theoretical insights into the reaction mechanism and solvation effect of conjugate addition of dimethyl propanedioate to 1-nitroprop-1-ene catalyzed by cinchona alkaloids
|
Jiang, Haiyang
|
|
2014
|
26 |
4 |
p. 951-959
|
artikel
|
| 23 |
Theoretical study of electron-attracting ability of the nitro group: classical and reverse substituent effects
|
Stasyuk, Olga A.
|
|
2015
|
26 |
4 |
p. 905-913
|
artikel
|
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