| nr |
titel |
auteur |
tijdschrift |
jaar |
jaarg. |
afl. |
pagina('s) |
type |
| 1 |
An investigation of the lowest reaction pathway of propene + BCl3 decomposition in chemical vapor deposition process
|
Jiang, Xiaoqiong
|
|
2010
|
127 |
5-6 |
p. 519-538
|
artikel
|
| 2 |
Are pterins able to modulate oxidative stress?
|
Martínez, Ana
|
|
2010
|
127 |
5-6 |
p. 485-492
|
artikel
|
| 3 |
A theoretical investigation on the spectroscopic properties and photosensitizing capability of 5, 10, 15, 20-tetraphenylsapphyrin and 5, 10, 15, 20-tetraphenyl-26,28-diheterosapphyrins with two O, S, or Se Atoms
|
López, Ramón
|
|
2010
|
127 |
5-6 |
p. 475-484
|
artikel
|
| 4 |
Charge transport and luminescent properties of C6F5Cu(py) and their relationships with cuprophilic interactions: a density functional theory investigation
|
Yu, Fei
|
|
2010
|
127 |
5-6 |
p. 735-742
|
artikel
|
| 5 |
Chemical functionalization of pyridine-like and porphyrin-like nitrogen-doped carbon (CNx) nanotubes with transition metal (TM) atoms: a theoretical study
|
Shang, Yan
|
|
2010
|
127 |
5-6 |
p. 727-733
|
artikel
|
| 6 |
Computational study on the energies and structures of the [H, Si, N, C, S] isomers
|
Neil, Simon R. T.
|
|
2010
|
127 |
5-6 |
p. 661-669
|
artikel
|
| 7 |
Computation of some thermodynamics, transport, structural properties, and new equation of state for fluid neon using a new intermolecular potential from molecular dynamics simulation
|
Abbaspour, Mohsen
|
|
2010
|
127 |
5-6 |
p. 573-585
|
artikel
|
| 8 |
Electronic structures and spectroscopic properties of promising highly efficient red phosphorescent Os(II)(LR)2(PH3)2 complexes: a theoretical exploration
|
Zhang, Jian-Po
|
|
2010
|
127 |
5-6 |
p. 467-474
|
artikel
|
| 9 |
Factors influencing the binding of a potassium cation to a polyethylene glycol type podand in liquid–liquid extraction—a molecular dynamics study
|
Valente, Mário
|
|
2010
|
127 |
5-6 |
p. 681-687
|
artikel
|
| 10 |
Gas-phase enthalpies of formation, acidities, and strain energies of the [m, n]polyprismanes (m ≥ 2; n = 3–8; m × n ≤ 16): a CBS-Q//B3, G4MP2, and G4 theoretical study
|
Rayne, Sierra
|
|
2010
|
127 |
5-6 |
p. 697-709
|
artikel
|
| 11 |
How do phosphoramides compete with phosphine oxides in lanthanide complexation? Structural, electronic and energy aspects at ab initio and DFT levels
|
Gholivand, Khodayar
|
|
2010
|
127 |
5-6 |
p. 539-550
|
artikel
|
| 12 |
Modulation of the work function of silicon nanowire by chemical surface passivation: a DFT study
|
Ng, Man-Fai
|
|
2010
|
127 |
5-6 |
p. 689-695
|
artikel
|
| 13 |
Molecular dynamics simulation study of friction and diffusion of a tracer in a Lennard–Jones solvent
|
Lee, Song Hi
|
|
2010
|
127 |
5-6 |
p. 613-619
|
artikel
|
| 14 |
Molecular dynamics study of formamidine decomposition in gas and solution phases via free energy curves from ab initio interaction potentials
|
Arroyo, S. Tolosa
|
|
2010
|
127 |
5-6 |
p. 671-679
|
artikel
|
| 15 |
On the enthalpy of formation of thiophene
|
Denis, Pablo A.
|
|
2010
|
127 |
5-6 |
p. 621-626
|
artikel
|
| 16 |
Overcoming systematic DFT errors for hydrocarbon reaction energies
|
Steinmann, Stephan N.
|
|
2010
|
127 |
5-6 |
p. 429-442
|
artikel
|
| 17 |
Perfluorinated exohedral potassium-metallofullerene K···CnFn (n = 20 or 60): partial interior and surface excess electron state
|
Wang, Yin-Feng
|
|
2010
|
127 |
5-6 |
p. 641-650
|
artikel
|
| 18 |
Structure and stability of Al–Fe–Zr–Ce cluster: density functional study
|
Ouyang, Yifang
|
|
2010
|
127 |
5-6 |
p. 651-659
|
artikel
|
| 19 |
TDDFT study of absorption spectrum of ketocyanine dye complexes with metal ions: explicit solvent model
|
Eilmes, Andrzej
|
|
2010
|
127 |
5-6 |
p. 743-750
|
artikel
|
| 20 |
The effects of the introduction of Al atom into monoclinic BiVO4: a theoretical prediction
|
Yao, Shanshan
|
|
2010
|
127 |
5-6 |
p. 751-757
|
artikel
|
| 21 |
Theoretical consideration of the anomalous temperature dependence of the surface tension of pure liquid gallium
|
Ayyad, Ahmed
|
|
2010
|
127 |
5-6 |
p. 443-448
|
artikel
|
| 22 |
Theoretical investigation into charge mobility in 4,4′-bis(1-naphthylphenylamino)biphenyl
|
Gao, Hongze
|
|
2010
|
127 |
5-6 |
p. 759-763
|
artikel
|
| 23 |
Theoretical investigations of the charge transfer properties of anthracene derivatives
|
Irfan, Ahmad
|
|
2010
|
127 |
5-6 |
p. 587-594
|
artikel
|
| 24 |
Theoretical studies of the reactions of Cl atoms with CF3CH2OCHnF(3−n) (n = 1, 2, 3)
|
Zhang, Hui
|
|
2010
|
127 |
5-6 |
p. 551-560
|
artikel
|
| 25 |
Theoretical studies on the hydration of formic acid by ab initio and ABEEMσπ fluctuating charge model
|
Chen, Shu-Ling
|
|
2010
|
127 |
5-6 |
p. 627-639
|
artikel
|
| 26 |
Theoretical study of challenging properties of intramolecularly π-stacked oligo(dibenzofulvene) organic molecular semiconductors
|
Sancho-García, J. C.
|
|
2010
|
127 |
5-6 |
p. 605-612
|
artikel
|
| 27 |
Theoretical study of proton-catalyzed hydrolytic deamination mechanism of adenine
|
Wang, Huanjie
|
|
2010
|
127 |
5-6 |
p. 561-571
|
artikel
|
| 28 |
Theoretical study of spin–orbit coupling and kinetics in spin-forbidden reaction between Ta(NH2)3 and N2O
|
Lv, Ling Ling
|
|
2010
|
127 |
5-6 |
p. 507-517
|
artikel
|
| 29 |
Theoretical study on the chemical fate of adducts formed through free radical addition reactions to carotenoids
|
Martínez, Ana
|
|
2010
|
127 |
5-6 |
p. 595-603
|
artikel
|
| 30 |
Theoretical study on the role of cooperative solvent molecules in the neutral hydrolysis of ketene
|
Wu, Xiao-Peng
|
|
2010
|
127 |
5-6 |
p. 493-506
|
artikel
|
| 31 |
The physical chemistry of [M(H2O)4(NO3)2] (M = Mn2+, Co2+, Ni2+, Cu2+, Zn2+) complexes: computational studies of their structure, energetics and the topological properties of the electron density
|
Varadwaj, Pradeep R.
|
|
2010
|
127 |
5-6 |
p. 711-725
|
artikel
|
| 32 |
Transition metal oxide clusters with character of oxygen-centered radical: a DFT study
|
Zhao, Yan-Xia
|
|
2010
|
127 |
5-6 |
p. 449-465
|
artikel
|
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