| nr |
titel |
auteur |
tijdschrift |
jaar |
jaarg. |
afl. |
pagina('s) |
type |
| 1 |
Ab initio molecular dynamics investigations on the SN2 reactions of OH− with NH2F and NH2Cl
|
Yu, Feng
|
|
2011
|
977 |
1-3 |
p. 86-91
6 p.
|
artikel
|
| 2 |
Ab initio study of structural, bonding, and vibrational properties of AGaO2 (A=Ag,Cu) delafossites
|
Kumar, S.
|
|
2011
|
977 |
1-3 |
p. 78-85
8 p.
|
artikel
|
| 3 |
Absolute configuration of axially chiral bisquinolones: DFT calculations and X-ray crystallography
|
Uray, Georg
|
|
2011
|
977 |
1-3 |
p. 103-110
8 p.
|
artikel
|
| 4 |
A DFT exploration of structural and electronic properties of a photoswitchable octapeptide cyclized with (4-aminomethyl)phenylazobenzoic acid
|
Ektefa, Fatemeh
|
|
2011
|
977 |
1-3 |
p. 1-8
8 p.
|
artikel
|
| 5 |
A MP2(full) and CCSD(T) theoretical investigation on the dihydrogen-bonded interactions between HNa and RBBH (R= F, Cl, H, CN, NC and CO)
|
Li, Yan
|
|
2011
|
977 |
1-3 |
p. 201-208
8 p.
|
artikel
|
| 6 |
A multi-step simulation of electron mobility in fluorene–benzothiadiazole conjugated polymer – Case study
|
Li, Yaping
|
|
2011
|
977 |
1-3 |
p. 157-162
6 p.
|
artikel
|
| 7 |
A study on the electronic and charge transfer properties in tin phthalocyanine (SnPc) derivatives by density functional theory
|
Irfan, Ahmad
|
|
2011
|
977 |
1-3 |
p. 9-12
4 p.
|
artikel
|
| 8 |
A theoretician’s view of the Ce+ mediated activation of the NH bond in ammonia
|
Ma, Wei-Peng
|
|
2011
|
977 |
1-3 |
p. 69-77
9 p.
|
artikel
|
| 9 |
Binding properties and conformational dynamics of reversible amidines with DNA from a theoretical view
|
Zhu, Yanyan
|
|
2011
|
977 |
1-3 |
p. 188-194
7 p.
|
artikel
|
| 10 |
Calculation of intramolecular hydrogen bonding strength and natural bond orbital (NBO) analysis of naphthazarin with chlorine substitution
|
Zahedi-Tabrizi, M.
|
|
2011
|
977 |
1-3 |
p. 195-200
6 p.
|
artikel
|
| 11 |
Calculation of the properties of molecules in the pyridine catalyst system for the photochemical conversion of CO2 to methanol
|
Tossell, J.A.
|
|
2011
|
977 |
1-3 |
p. 123-127
5 p.
|
artikel
|
| 12 |
Cooperative effects in regular and bifurcated intramolecular OH⋯OC interactions: A computational study
|
Parra, Ruben D.
|
|
2011
|
977 |
1-3 |
p. 181-187
7 p.
|
artikel
|
| 13 |
Density functional studies of the fluorine-terminated boron nitride nanotubes through computations of quadrupole coupling constants
|
Giahi, Masoud
|
|
2011
|
977 |
1-3 |
p. 29-33
5 p.
|
artikel
|
| 14 |
Density functional theory study of dipicolinic acid isomers and crystalline polytypes
|
Massaro, Richard D.
|
|
2011
|
977 |
1-3 |
p. 148-156
9 p.
|
artikel
|
| 15 |
DFT studies for dehydrogenation of methane by gas-phase Ru+
|
Liu, Shaoli
|
|
2011
|
977 |
1-3 |
p. 44-49
6 p.
|
artikel
|
| 16 |
Editorial Board
|
|
|
2011
|
977 |
1-3 |
p. IFC-
1 p.
|
artikel
|
| 17 |
First-principles investigation on the structural stability of methane and ethane clathrate hydrates
|
Xu, Luzhi
|
|
2011
|
977 |
1-3 |
p. 209-212
4 p.
|
artikel
|
| 18 |
Gas-phase conformational and intramolecular π–π interaction studies on some pyrazolo[3,4-d]pyrimidine derivatives
|
Yadava, Umesh
|
|
2011
|
977 |
1-3 |
p. 134-139
6 p.
|
artikel
|
| 19 |
Hydrogen and covalent bonding in H2BHX and H2BXH (X=CN and NC) dimers and cooperative effect in H2BHXHX and H2BXHXH trimers
|
Wang, Wenjun
|
|
2011
|
977 |
1-3 |
p. 128-133
6 p.
|
artikel
|
| 20 |
Nano-molecular springs: How high will it jump?
|
Pinchas, Moriel
|
|
2011
|
977 |
1-3 |
p. 55-61
7 p.
|
artikel
|
| 21 |
Preparation, structure, and a coarse-grained molecular dynamics model for dodecanethiol-stabilized gold nanoparticles
|
Kyrychenko, Alexander
|
|
2011
|
977 |
1-3 |
p. 34-39
6 p.
|
artikel
|
| 22 |
Singlet–triplet (S0 →T1) excitation energies of the [4× n] rectangular graphene nanoribbon series (n =2–6): A comparative theoretical study
|
Rayne, Sierra
|
|
2011
|
977 |
1-3 |
p. 163-167
5 p.
|
artikel
|
| 23 |
Structural and electronic properties of phosphorus-doped titanium clusters: A DFT study
|
Wang, Hualan
|
|
2011
|
977 |
1-3 |
p. 50-54
5 p.
|
artikel
|
| 24 |
Structure and hydrogen bonding in aqueous sodium chloride solutions using theoretical water model AB4: Effects of concentration
|
Beladjine, S.
|
|
2011
|
977 |
1-3 |
p. 97-102
6 p.
|
artikel
|
| 25 |
The Coriolis effect in the N+ND→N2 +D reaction
|
Zhang, Ai Jie
|
|
2011
|
977 |
1-3 |
p. 40-43
4 p.
|
artikel
|
| 26 |
Theoretical considerations of secondary organic aerosol formation from H-abstraction of p-xylene
|
Hu, Shu-Xian
|
|
2011
|
977 |
1-3 |
p. 13-21
9 p.
|
artikel
|
| 27 |
Theoretical mechanistic study of OH-initiated atmospheric oxidation reaction of allyl alcohol in the presence of O2 and NO
|
Du, Benni
|
|
2011
|
977 |
1-3 |
p. 111-122
12 p.
|
artikel
|
| 28 |
Theoretical study of CO adsorption and oxidation on the gold–palladium bimetal clusters
|
Peng, Song-Lin
|
|
2011
|
977 |
1-3 |
p. 62-68
7 p.
|
artikel
|
| 29 |
Theoretical study on the mechanism of epoxy cured with tryptophan in the presence of 2,4,5-triphenylimidazole as a catalyst
|
Motahari, Ahmad
|
|
2011
|
977 |
1-3 |
p. 168-180
13 p.
|
artikel
|
| 30 |
The stability and electronic structures of B or/and N doped SiC nanotubes: A first-principles study
|
Wu, Aiqing
|
|
2011
|
977 |
1-3 |
p. 92-96
5 p.
|
artikel
|
| 31 |
Torsional potential and nonlinear optical properties of phenyldiazines and phenyltetrazines
|
Alyar, H.
|
|
2011
|
977 |
1-3 |
p. 22-28
7 p.
|
artikel
|
| 32 |
[3+2] Versus [2+2] addition of metal oxides across CC bonds: A theoretical study of the mechanisms of oxidation of ethylene by osmium oxide complexes
|
Tia, Richard
|
|
2011
|
977 |
1-3 |
p. 140-147
8 p.
|
artikel
|
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