| nr |
titel |
auteur |
tijdschrift |
jaar |
jaarg. |
afl. |
pagina('s) |
type |
| 1 |
A comprehensive theoretical study of tautomeric and conformeric preferences, intramolecular hydrogen bonding, and π-electron delocalization in β-selenoaminoacrolein with its thio and oxo analogs
|
Nowroozi, A.
|
|
2014
|
25 |
5 |
p. 1359-1368
|
artikel
|
| 2 |
Adsorption of hydrogen peroxide on functionalized mesoporous silica surfaces
|
Lewandowski, Dawid
|
|
2014
|
25 |
5 |
p. 1505-1512
|
artikel
|
| 3 |
Cation···π interactions: QTAIM and NBO studies on the interaction of alkali metal cations with heteroaromatic rings
|
Liu, Cuicui
|
|
2014
|
25 |
5 |
p. 1553-1561
|
artikel
|
| 4 |
Crystallography in Structural Chemistry
|
Hargittai, Istvan
|
|
2014
|
25 |
5 |
p. 1321-1326
|
artikel
|
| 5 |
DFT study on the isomerization in vitamin B6
|
Valadbeigi, Younes
|
|
2014
|
25 |
5 |
p. 1395-1404
|
artikel
|
| 6 |
Direct ab initio dynamics calculations of thermal rate constants for the CH4 + O2 = CH3 + HO2 reaction
|
Mai, Tam V.-T.
|
|
2014
|
25 |
5 |
p. 1495-1503
|
artikel
|
| 7 |
Drug-dendrimer supramolecular complexation studied from molecular dynamics simulations and NMR spectroscopy
|
Barra, Pabla A.
|
|
2014
|
25 |
5 |
p. 1443-1455
|
artikel
|
| 8 |
Experimental and theoretical evidence suggests carbamate intermediates play a key role in CO2 sequestration catalysed by sterically hindered amines
|
Jackson, Phil
|
|
2014
|
25 |
5 |
p. 1535-1546
|
artikel
|
| 9 |
Exploring the correlation between the π-electron delocalization and intramolecular hydrogen bond in malonaldehyde derivatives; a quantum chemical study
|
Nowroozi, Alireza
|
|
2014
|
25 |
5 |
p. 1415-1422
|
artikel
|
| 10 |
First-principles investigation of the electronic and field emission properties of C-doped ZnO nanotube
|
Farmanzadeh, Davood
|
|
2014
|
25 |
5 |
p. 1437-1442
|
artikel
|
| 11 |
Influence of Se and Zn substitution on the electronic transport on a CdTe nanotube-based molecular device: a first-principles study
|
Chandiramouli, R.
|
|
2014
|
25 |
5 |
p. 1563-1572
|
artikel
|
| 12 |
Interplay of thermochemistry and structural chemistry, the journal (volume 24, 2013, issues 3–4) and the discipline
|
Ponikvar-Svet, Maja
|
|
2014
|
25 |
5 |
p. 1581-1592
|
artikel
|
| 13 |
Investigation of topology of intermolecular interactions in the benzene–acetylene co-crystal by different theoretical methods
|
Shishkin, Oleg V.
|
|
2014
|
25 |
5 |
p. 1547-1552
|
artikel
|
| 14 |
Isidor Fankuchen (1904–1964): more than memories of a master measurer of molecules and materials
|
Liebman, Joel F.
|
|
2014
|
25 |
5 |
p. 1593-1595
|
artikel
|
| 15 |
Mechanistic and kinetic study on the ozonolysis of 2,4-hexadienedial
|
Zhong, Li
|
|
2014
|
25 |
5 |
p. 1405-1414
|
artikel
|
| 16 |
Molecular simulation of model sulfated polysaccharides of low molecular weight from Ganoderma lucidum and their interaction with human serum albumin
|
Shen, Jie
|
|
2014
|
25 |
5 |
p. 1423-1435
|
artikel
|
| 17 |
Molecular structure and bonding character of mono and divalent metal cations (Li+, Na+, K+, Be2+, Mg2+, and Ca2+) with substituted benzene derivatives: AIM, NBO, and NMR analyses
|
Khanmohammadi, Azadeh
|
|
2014
|
25 |
5 |
p. 1327-1342
|
artikel
|
| 18 |
MP2 study on the hydrogen-bonding interaction between 5-fluorouracil and DNA bases: A,C,G,T
|
Qiu, Zai Ming
|
|
2014
|
25 |
5 |
p. 1465-1474
|
artikel
|
| 19 |
N2O reduction over hexagonal BN nanosheet: effects of Stone–Wales defect and carbon pair doping
|
Moradi, Morteza
|
|
2014
|
25 |
5 |
p. 1457-1463
|
artikel
|
| 20 |
Novel dihydrate formation in p-nitrophenylglyoxal
|
Orvis, Jeffrey A.
|
|
2014
|
25 |
5 |
p. 1513-1520
|
artikel
|
| 21 |
One-pot microwave-assisted solvent-free synthesis, theoretical and experimental studies on barrier rotation of C–N bond of N-alkenyl-1,2,3-triazoles
|
Malekdar, Maryam
|
|
2014
|
25 |
5 |
p. 1483-1493
|
artikel
|
| 22 |
Relative molar responses of some compounds containing oxygen and nitrogen in GC–MS
|
Göröcs, Noémi
|
|
2014
|
25 |
5 |
p. 1573-1579
|
artikel
|
| 23 |
Syntheses and structural studies of hexa- and pentacoordinated Zn complexes derived from 2-(aminomethyl)benzimidazole and water
|
Gutiérrez-Sanjuan, Elidia
|
|
2014
|
25 |
5 |
p. 1385-1393
|
artikel
|
| 24 |
Theoretical investigation of the atmospheric chemistry of methyl difluoroacetate: reaction with Cl atoms and fate of alkoxy radical at 298 K
|
Deka, Ramesh Chandra
|
|
2014
|
25 |
5 |
p. 1475-1482
|
artikel
|
| 25 |
Theoretical investigation on mechanism of asymmetric Michael addition of trans-1-nitro-2-phenylethylene to 2-methylpropionaldehyde catalyzed by a Cinchona alkaloid-derived primary amine
|
Jiang, Haiyang
|
|
2014
|
25 |
5 |
p. 1343-1357
|
artikel
|
| 26 |
Thermodynamics investigation of the gas-phase reactions in the chemical vapor deposition of silicon borides with BCl3–SiCl4–H2 precursors
|
Ren, Haitao
|
|
2014
|
25 |
5 |
p. 1369-1384
|
artikel
|
| 27 |
Wavefunction and reactivity study of benzo[a]pyrene diol epoxide and its enantiomeric forms
|
Lu, Tian
|
|
2014
|
25 |
5 |
p. 1521-1533
|
artikel
|
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