| nr |
titel |
auteur |
tijdschrift |
jaar |
jaarg. |
afl. |
pagina('s) |
type |
| 1 |
Ab initio study of Au n Ir (n =1–8) clusters
|
Yang, Ji-Xian
|
|
2011
|
963 |
2-3 |
p. 435-438
4 p.
|
artikel
|
| 2 |
A DFT study of the structural units in SBA-15 mesoporous molecular sieve
|
Wang, Zhongxue
|
|
2011
|
963 |
2-3 |
p. 403-411
9 p.
|
artikel
|
| 3 |
A MP2 and CCSD(T) theoretical investigation on the weak dihydrogen-bonded interactions between HBBH (1Δg) and HM (M=Li, Na, K, BeH, MgH or CaH)
|
Yao, Ai-qin
|
|
2011
|
963 |
2-3 |
p. 463-469
7 p.
|
artikel
|
| 4 |
Analyzing Kemp’s amide cleavage: A model for amidase enzymes
|
Karaman, Rafik
|
|
2011
|
963 |
2-3 |
p. 427-434
8 p.
|
artikel
|
| 5 |
Aromaticity of topological isomers of cyclazines and their [14] to [18] annulenes
|
Fallah-Bagher-Shaidaei, Hossein
|
|
2011
|
963 |
2-3 |
p. 525-532
8 p.
|
artikel
|
| 6 |
A theoretical study of boron-doped aluminum phosphide nanotubes
|
Mirzaei, Maryam
|
|
2011
|
963 |
2-3 |
p. 294-297
4 p.
|
artikel
|
| 7 |
Carbon-rich C9Si n (n =1–5) clusters from ab initio calculations
|
Li, Qiu-Xia
|
|
2011
|
963 |
2-3 |
p. 439-447
9 p.
|
artikel
|
| 8 |
Comparison of electronic and magnetic properties of Fe, Co and Ni nanowires encapsulated in beryllium oxygen nanotubes
|
Zhang, Jian-Min
|
|
2011
|
963 |
2-3 |
p. 273-278
6 p.
|
artikel
|
| 9 |
Competition and cooperativity between hydrogen bond and halogen bond in HNC⋯(HOBr) n and (HNC) n ⋯HOBr (n =1 and 2) systems
|
Jing, Bo
|
|
2011
|
963 |
2-3 |
p. 417-421
5 p.
|
artikel
|
| 10 |
Computational interpretation of the stereoselectivity for a dirhodium tetracarboxylate-catalyzed amidation reaction
|
Lin, Xufeng
|
|
2011
|
963 |
2-3 |
p. 284-289
6 p.
|
artikel
|
| 11 |
Computational studies on Schiff-base formation: Implications for the catalytic mechanism of porphobilinogen synthase
|
Erdtman, Edvin
|
|
2011
|
963 |
2-3 |
p. 479-489
11 p.
|
artikel
|
| 12 |
Deprotonation studies of Cu+–guanine and Cu2+–guanine complexes by theoretical investigation
|
Xing, Dianxiang
|
|
2011
|
963 |
2-3 |
p. 490-496
7 p.
|
artikel
|
| 13 |
DFT study of radicals formed in 2-thiothymine single crystals at 77K: 1- and 2-molecule models revised
|
Gomzi, Vjeran
|
|
2011
|
963 |
2-3 |
p. 497-502
6 p.
|
artikel
|
| 14 |
Double bond isomerization of butene catalyzed by 1-ethyl-3-methyl-imidazolium chloride: Concerted or stepwise mechanism?
|
Xie, Liangxu
|
|
2011
|
963 |
2-3 |
p. 344-347
4 p.
|
artikel
|
| 15 |
Editorial Board
|
|
|
2011
|
963 |
2-3 |
p. i-
1 p.
|
artikel
|
| 16 |
Effects of the self-interaction error in Kohn–Sham calculations: A DFT+U case study on penta-aqua uranyl(VI)
|
Ramakrishnan, Raghunathan
|
|
2011
|
963 |
2-3 |
p. 337-343
7 p.
|
artikel
|
| 17 |
Electronic structure computational study of H and Mu addition to CS double bonds
|
Kobayashi, Takanori
|
|
2011
|
963 |
2-3 |
p. 256-262
7 p.
|
artikel
|
| 18 |
Investigation of the binding specificity of Erbin-PDZ affinity clamp by molecular dynamics simulations
|
Zhuang, Shulin
|
|
2011
|
963 |
2-3 |
p. 448-452
5 p.
|
artikel
|
| 19 |
Low-valent alkaline-earth metals in all-metal dinuclear metallocenes M2(η5-E5)2 (M=Be, Mg, Ca; E=Sb, Bi)
|
Wang, Congzhi
|
|
2011
|
963 |
2-3 |
p. 319-324
6 p.
|
artikel
|
| 20 |
OH⋯S intramolecular hydrogen bond in thiomalonaldehyde derivatives; a quantum chemical study
|
Nowroozi, A.
|
|
2011
|
963 |
2-3 |
p. 517-524
8 p.
|
artikel
|
| 21 |
Predicting heats of explosion of nitrate esters through their NBO charges and 15N NMR chemical shifts on the nitro groups
|
Hernández-Rivera, Samuel P.
|
|
2011
|
963 |
2-3 |
p. 279-283
5 p.
|
artikel
|
| 22 |
Products and mechanism of the Cl-initiated atmospheric oxidation of furan: A theoretical study
|
Zhang, Weichao
|
|
2011
|
963 |
2-3 |
p. 348-356
9 p.
|
artikel
|
| 23 |
Quantum-chemical investigation on some C28H20 and C36H24 isomers composed of hexaprismane cages
|
Wang, Zhen
|
|
2011
|
963 |
2-3 |
p. 412-416
5 p.
|
artikel
|
| 24 |
Quantum chemical studies on beryllium hydride oligomers
|
Bheema Lingam, Ch.
|
|
2011
|
963 |
2-3 |
p. 371-377
7 p.
|
artikel
|
| 25 |
Quantum control study of ultrafast isotope-selective vibrational excitations of the cesium iodide (CsI) molecule
|
Kurosaki, Yuzuru
|
|
2011
|
963 |
2-3 |
p. 245-255
11 p.
|
artikel
|
| 26 |
Rate coefficients of the reactions of isopentane with H and CH3 radicals: Quantum mechanical approach
|
Hong, Xin
|
|
2011
|
963 |
2-3 |
p. 357-364
8 p.
|
artikel
|
| 27 |
Similarity analysis of the conformational potential energy surface of n-pentane
|
Tasi, Gyula
|
|
2011
|
963 |
2-3 |
p. 378-383
6 p.
|
artikel
|
| 28 |
Stereodynamics study of the C(3P)+OH(X2Π)→CO(X1Σ+)+H(2S) reaction using a quasiclassical trajectory method
|
Ding, Yijue
|
|
2011
|
963 |
2-3 |
p. 306-313
8 p.
|
artikel
|
| 29 |
The aromaticity of substituted diazanaphthalenes
|
Gümüş, Selçuk
|
|
2011
|
963 |
2-3 |
p. 263-267
5 p.
|
artikel
|
| 30 |
The electronic structure and dipole moment of charybdotoxin, a scorpion venom peptide with K+ channel blocking activity
|
Pichierri, Fabio
|
|
2011
|
963 |
2-3 |
p. 384-393
10 p.
|
artikel
|
| 31 |
The interaction between D 3h–C74 and fluorine
|
Hao, Ce
|
|
2011
|
963 |
2-3 |
p. 314-318
5 p.
|
artikel
|
| 32 |
The mechanism of glucose conversion to 5-hydroxymethylfurfural catalyzed by metal chlorides in ionic liquid: A theoretical study
|
Guan, Jing
|
|
2011
|
963 |
2-3 |
p. 453-462
10 p.
|
artikel
|
| 33 |
Theoretical analysis on alkaline hydrolysis mechanisms of N-(2-methoxyphenyl) benzamide
|
Jin, Yifan
|
|
2011
|
963 |
2-3 |
p. 268-272
5 p.
|
artikel
|
| 34 |
Theoretical investigation of thermal activation of methane by [Pd(H)(OH)]+
|
Liu, Hongqiang
|
|
2011
|
963 |
2-3 |
p. 470-474
5 p.
|
artikel
|
| 35 |
Theoretical studies on structures and spectroscopic properties of a series of heteroleptic iridium complexes based on tridentate bis(benzimidazolyl)pyridine ligand
|
Yang, Yong
|
|
2011
|
963 |
2-3 |
p. 298-305
8 p.
|
artikel
|
| 36 |
Theoretical studies on the OH-initiated photodegradation mechanism of dicofol
|
Ren, Xiaohua
|
|
2011
|
963 |
2-3 |
p. 365-370
6 p.
|
artikel
|
| 37 |
Theoretical study of NO adsorption on neutral, anionic and cationic Ag8 clusters
|
Matulis, Vitaly E.
|
|
2011
|
963 |
2-3 |
p. 422-426
5 p.
|
artikel
|
| 38 |
Theoretical study of structural and optical properties of lithium cation complexes with dimethyl sulfoxide
|
Sládek, Vladimír
|
|
2011
|
963 |
2-3 |
p. 503-509
7 p.
|
artikel
|
| 39 |
Theoretical study on structures and properties of lantern-like compounds derived from ammonia borane
|
He, Lining
|
|
2011
|
963 |
2-3 |
p. 510-516
7 p.
|
artikel
|
| 40 |
Theoretical study on structures, binding energies and vibrational spectra of M+(H2O)2Ar (M=Cu, Ag, Au)
|
Song, XiuDan
|
|
2011
|
963 |
2-3 |
p. 290-293
4 p.
|
artikel
|
| 41 |
Theoretical study on the RXeXeR′ species
|
Liu, Guoqun
|
|
2011
|
963 |
2-3 |
p. 394-402
9 p.
|
artikel
|
| 42 |
Variational transition-state theory study of the D− +H2 →HD+H− reaction and the H− +D2 →HD+D− reaction
|
Luo, Hongchao
|
|
2011
|
963 |
2-3 |
p. 475-478
4 p.
|
artikel
|
| 43 |
Water assisted dehalogenation of thionyl halides in the presence of water molecules
|
Yeung, Chi Shun
|
|
2011
|
963 |
2-3 |
p. 325-336
12 p.
|
artikel
|
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