| nr |
titel |
auteur |
tijdschrift |
jaar |
jaarg. |
afl. |
pagina('s) |
type |
| 1 |
Ab initio study of Pd-decorated single-walled carbon nanotube with C-vacancy as CO sensor
|
Yoosefian, Mehdi
|
|
2013
|
25 |
1 |
p. 9-19
|
artikel
|
| 2 |
A computational study of the suppression of ammonia volatility in aqueous systems using ionic additives
|
Salentinig, Stefan
|
|
2013
|
25 |
1 |
p. 159-168
|
artikel
|
| 3 |
Anticancer drug IUdR and other 5-halogen derivatives of 2′-deoxyuridine: conformers, hydrates, and structure–activity relationships
|
Alcolea Palafox, M.
|
|
2013
|
25 |
1 |
p. 53-69
|
artikel
|
| 4 |
A theoretical and experimental study to unequivocal structural assignment of tetrahydroquinoline derivatives
|
Silva, Bruno Henrique Sacoman Torquato da
|
|
2013
|
25 |
1 |
p. 327-337
|
artikel
|
| 5 |
A theoretical study on surface modification of a nanosized BC3 tube using C2H4 and its derivatives
|
Moradi, Morteza
|
|
2013
|
25 |
1 |
p. 221-229
|
artikel
|
| 6 |
Change of microstructure of polyimide thin films under the action of supercritical carbon dioxide and its influence on the transport properties
|
Ronova, I. A.
|
|
2013
|
25 |
1 |
p. 301-310
|
artikel
|
| 7 |
Chemical bond between Cu(II) and Rn: ab initio study of CuRnn2+(n = 1–6) by coupled cluster method
|
Xinying, Li
|
|
2013
|
25 |
1 |
p. 259-266
|
artikel
|
| 8 |
Computational design of tetrahedral silsesquioxane-based porous frameworks with diamond-like structure as hydrogen storage materials
|
Li, Xiao-Dong
|
|
2013
|
25 |
1 |
p. 177-185
|
artikel
|
| 9 |
Computational study on the mechanism and thermodynamic of atmospheric oxidation of HCN with ozone
|
Abdollahpour, Naser
|
|
2013
|
25 |
1 |
p. 267-274
|
artikel
|
| 10 |
Density-functional calculations of HCN adsorption on the pristine and Si-doped graphynes
|
Beheshtian, Javad
|
|
2013
|
25 |
1 |
p. 1-7
|
artikel
|
| 11 |
DFT analysis: Fe4 cluster and Fe(110) surface interaction studies with pyrrole, furan, thiophene, and selenophene molecules
|
Camacho-Mendoza, Rosa L.
|
|
2013
|
25 |
1 |
p. 115-126
|
artikel
|
| 12 |
DFT studies of functionalized zigzag and armchair boron nitride nanotubes as nanovectors for drug delivery of collagen amino acids
|
Farmanzadeh, Davood
|
|
2013
|
25 |
1 |
p. 293-300
|
artikel
|
| 13 |
DFT studies on 7-nitrotetrazolo [1,5]furazano[4,5-b]pyridine 1-oxide: crystal structure, detonation properties, sensitivity and effect of hydrostatic compression
|
Liu, Hui
|
|
2013
|
25 |
1 |
p. 239-249
|
artikel
|
| 14 |
DFT study of 1-, 4-, and 5-substituted 2-oxo-1,2,3,4-tetrahydropyrimidines: substituent steric and electronic effects, and ring flipping
|
Memarian, Hamid R.
|
|
2013
|
25 |
1 |
p. 85-94
|
artikel
|
| 15 |
Electronic structure and surface reactivity of BC3 nanotubes from first-principle calculations
|
Esrafili, Mehdi D.
|
|
2013
|
25 |
1 |
p. 187-195
|
artikel
|
| 16 |
Electron transport properties of boron nitride fullerene B24N24 doped with lithium atom: first-principles calculations
|
Abbaszadeh, Behrooz
|
|
2013
|
25 |
1 |
p. 339-345
|
artikel
|
| 17 |
Evaluation of on-cage phosphorus doping of hydrogenated silicon fullerenes: a computational study
|
Anafcheh, Maryam
|
|
2013
|
25 |
1 |
p. 37-42
|
artikel
|
| 18 |
Exploring the electronic and magnetic properties of zigzag and armchair BC2N nanotubes: a DFT study
|
Ghafouri, Reza
|
|
2013
|
25 |
1 |
p. 95-102
|
artikel
|
| 19 |
How to estimate the intramolecular hydrogen-bond energy of complex RAHB systems? A theoretical study
|
Nowroozi, A.
|
|
2013
|
25 |
1 |
p. 215-220
|
artikel
|
| 20 |
Hydrogen-bonded complexes of serotonin with methanol and ethanol: a DFT study
|
Priya, A. Mano
|
|
2013
|
25 |
1 |
p. 139-157
|
artikel
|
| 21 |
Hydrogen-bond interactions in hydrated 6-selenoguanine tautomers: a theoretical study
|
Karthika, M.
|
|
2013
|
25 |
1 |
p. 197-213
|
artikel
|
| 22 |
Insight into detailed mechanism of the atmospheric reaction of imidogen with hydroxyl: a computational study
|
Vessally, Esmail
|
|
2013
|
25 |
1 |
p. 169-175
|
artikel
|
| 23 |
Interaction models of the Si(OH)2 functionality with Zn2+ cation in simplified biological environments: a DFT study
|
Rodríguez Ortega, M. P. G.
|
|
2013
|
25 |
1 |
p. 127-138
|
artikel
|
| 24 |
Interactions of N-acetyl-l-cysteine with metals (Ni2+, Cu2+ and Zn2+): an experimental and theoretical study
|
Mandal, Shilpi
|
|
2013
|
25 |
1 |
p. 43-51
|
artikel
|
| 25 |
Mechanism for OH-initiated atmospheric oxidation of the organophosphorus insecticide phorate
|
Dang, Juan
|
|
2013
|
25 |
1 |
p. 275-284
|
artikel
|
| 26 |
Mechanisms and kinetics of the ozonolysis reaction of cis-3-hexenyl acetate and trans-2-hexenyl acetate in atmosphere: a theoretical study
|
Li, Jing
|
|
2013
|
25 |
1 |
p. 71-83
|
artikel
|
| 27 |
OH···O and OH···S intramolecular interactions in simple resonance-assisted hydrogen bond systems: a comparative study of various models
|
Nowroozi, A.
|
|
2013
|
25 |
1 |
p. 251-258
|
artikel
|
| 28 |
QSAR study of α1β4 integrin inhibitors by GA-MLR and GA-SVM methods
|
Pourbasheer, Eslam
|
|
2013
|
25 |
1 |
p. 355-370
|
artikel
|
| 29 |
SMILES-based quantitative structure–retention relationships for RP HPLC of 1-phenyl-5-benzylsulfanyltetrazoles
|
Nesmerak, Karel
|
|
2013
|
25 |
1 |
p. 311-317
|
artikel
|
| 30 |
Spectral density distribution moments as novel descriptors for QSAR/QSPR
|
Bielińska-Wąż, D.
|
|
2013
|
25 |
1 |
p. 29-35
|
artikel
|
| 31 |
Strain in Platonic fullerenes
|
Szefler, Beata
|
|
2013
|
25 |
1 |
p. 319-325
|
artikel
|
| 32 |
Substituent effect on the aromaticity of the silolide anion
|
Fekete, Csaba
|
|
2013
|
25 |
1 |
p. 377-387
|
artikel
|
| 33 |
Synthesis and crystal structure of a new tetranuclear copper(II) complex with N-(2-hydroxyphenyl)-N′-(3-aminopropyl)oxamide ligand: cytotoxicity, DNA and BSA-binding studies
|
Zhang, Lin-Lin
|
|
2013
|
25 |
1 |
p. 103-114
|
artikel
|
| 34 |
Theoretical study of geometry and nucleophilicity of the exocyclic methylene in five-membered ring cyclic ketene acetals, neutral and protonated, containing pnictogen and chalcogen heteroatoms
|
Catoire, Adam E.
|
|
2013
|
25 |
1 |
p. 371-376
|
artikel
|
| 35 |
Theoretical study of hydrolysis of an imine oxime in aqueous solution and crystal structure and spectroscopic characterization of a platinum(II) complex containing the hydrolysis product
|
Kaya, Yunus
|
|
2013
|
25 |
1 |
p. 231-238
|
artikel
|
| 36 |
Theoretical study of tautomeric and ionizing effects of guanine, cytosine, and their methyl derivatives
|
Gardner, Noel
|
|
2013
|
25 |
1 |
p. 347-353
|
artikel
|
| 37 |
Theoretical study on the mechanism and kinetics for the ozonolysis of vinyl propionate
|
Li, Jing
|
|
2013
|
25 |
1 |
p. 285-291
|
artikel
|
| 38 |
Theoretic studies on the kinetics and mechanism of multi-channel gas-phase unimolecular reactions of 1-chloropropane and 2-chloropropane
|
Saheb, V.
|
|
2013
|
25 |
1 |
p. 21-28
|
artikel
|
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