| nr |
titel |
auteur |
tijdschrift |
jaar |
jaarg. |
afl. |
pagina('s) |
type |
| 1 |
Accurate prediction of experimental free energy of activation barriers for the aliphatic-Claisen rearrangement through DFT calculations
|
Ramadhar, Timothy R.
|
|
2011
|
976 |
1-3 |
p. 167-182
16 p.
|
artikel
|
| 2 |
A combined ab initio and Franck–Condon simulation study of the photodetachment spectrum of the ClO 2 - anion
|
Pan, Chao
|
|
2011
|
976 |
1-3 |
p. 98-104
7 p.
|
artikel
|
| 3 |
A comparison of density functional theory (DFT) methods for estimating the singlet–triplet (S0–T1) excitation energies of benzene and polyacenes
|
Rayne, Sierra
|
|
2011
|
976 |
1-3 |
p. 105-112
8 p.
|
artikel
|
| 4 |
Affinity of aziridinium ion towards different nucleophiles: A density functional study
|
Sarmah, Nabajit
|
|
2011
|
976 |
1-3 |
p. 30-35
6 p.
|
artikel
|
| 5 |
A first principles study of gas adsorption on charged CuBTC
|
Zhou, Chenggang
|
|
2011
|
976 |
1-3 |
p. 153-160
8 p.
|
artikel
|
| 6 |
A theoretical study of boron tetrahalides: Structures and electron affinities
|
Goebbert, Daniel J.
|
|
2011
|
976 |
1-3 |
p. 201-208
8 p.
|
artikel
|
| 7 |
Comprehensive computational study of gas-phase conformations of neutral, protonated and deprotonated glutamic acids
|
Meng, Lingbiao
|
|
2011
|
976 |
1-3 |
p. 42-50
9 p.
|
artikel
|
| 8 |
Computational outlook on the ribosome as an entropy trap
|
Monajemi, Hadieh
|
|
2011
|
976 |
1-3 |
p. 148-152
5 p.
|
artikel
|
| 9 |
DFT studies on the electronic properties of organometallic-polyoxomolybdate anions [ Cp n ∗ Mo6O19− n ](2− n )− (n =1 or 2): Revealing bonding features of Cp∗–Mo
|
Wang, Jian-Ping
|
|
2011
|
976 |
1-3 |
p. 1-7
7 p.
|
artikel
|
| 10 |
Editorial Board
|
|
|
2011
|
976 |
1-3 |
p. IFC-
1 p.
|
artikel
|
| 11 |
Effect of external electric field on aziridinium ion intermediate: A DFT study
|
Neog, Babul
|
|
2011
|
976 |
1-3 |
p. 60-67
8 p.
|
artikel
|
| 12 |
Electronic structure, vibrational spectra and 1H NMR of halide ion (F−, Cl− and Br−) encapsulated bambus[6]uril from density functional theory
|
Gobre, Vivekanand V.
|
|
2011
|
976 |
1-3 |
p. 76-82
7 p.
|
artikel
|
| 13 |
Exploring stability of 32-atom gold–silver mixed clusters
|
Deng, Qing-Ming
|
|
2011
|
976 |
1-3 |
p. 183-187
5 p.
|
artikel
|
| 14 |
First-principles study on substituted doping of BN nanotubes by transition metals V, Cr and Mn
|
Xie, You
|
|
2011
|
976 |
1-3 |
p. 215-220
6 p.
|
artikel
|
| 15 |
Free energy relationships via tautomerism in para-acetophenone derivatives
|
Tavakol, Hossein
|
|
2011
|
976 |
1-3 |
p. 88-93
6 p.
|
artikel
|
| 16 |
Geometry of (E)-benzaldehyde phenylhydrazone in ethanol
|
Lu, Shih-I
|
|
2011
|
976 |
1-3 |
p. 197-200
4 p.
|
artikel
|
| 17 |
Insight into the stability of molecular clusters from the information theory computations
|
Solimannejad, Mohammad
|
|
2011
|
976 |
1-3 |
p. 8-11
4 p.
|
artikel
|
| 18 |
Is a H m −1X (X=O, S, Se, m =1; X=N, m =2; X=C, m =3) radical a better proton donor than H m X–H in hydrogen bonding?
|
Li, Qing-Zhong
|
|
2011
|
976 |
1-3 |
p. 83-87
5 p.
|
artikel
|
| 19 |
Jahn–Teller, pseudo Jahn–Teller, and Renner–Teller effects in systems with fractional charges
|
Gorinchoy, Natalia N.
|
|
2011
|
976 |
1-3 |
p. 113-119
7 p.
|
artikel
|
| 20 |
Molecular structure and vibrational spectra of Benzophenone hydrazone molecule by density functional theory
|
Li, Xiao-Hong
|
|
2011
|
976 |
1-3 |
p. 191-196
6 p.
|
artikel
|
| 21 |
On accuracy of the 13C NMR chemical shift GIAO calculations of fullerene C60 derivatives at PBE/3ζ approach
|
Tulyabaev, Arthur R.
|
|
2011
|
976 |
1-3 |
p. 12-18
7 p.
|
artikel
|
| 22 |
Pi-electron delocalization in aza derivatives of naphthalene and indole
|
Mohajeri, Afshan
|
|
2011
|
976 |
1-3 |
p. 19-29
11 p.
|
artikel
|
| 23 |
Probing interactions between uranyl ions and lipid membrane by molecular dynamics simulation
|
Lin, Ying-Wu
|
|
2011
|
976 |
1-3 |
p. 130-134
5 p.
|
artikel
|
| 24 |
Probing the electronic structures and properties of neutral and charged CaSi n - (n =2–10) clusters using Gaussian-3 theory
|
Ning, Hongmei
|
|
2011
|
976 |
1-3 |
p. 141-147
7 p.
|
artikel
|
| 25 |
Spectroscopic properties and vibrational levels for X 2Σ+ and A 2Π states of CS+ molecule: A multi-reference configuration interaction study
|
Wang, Li
|
|
2011
|
976 |
1-3 |
p. 94-97
4 p.
|
artikel
|
| 26 |
Theoretical studies on the DNA-intercalator properties of Co(III) polypyridyl complexes
|
Miao, Ti-Fang
|
|
2011
|
976 |
1-3 |
p. 209-214
6 p.
|
artikel
|
| 27 |
Theoretical study of the electronic (hyper)polarizabilities of amino acids in gaseous and aqueous phases
|
Alparone, Andrea
|
|
2011
|
976 |
1-3 |
p. 188-190
3 p.
|
artikel
|
| 28 |
Theoretical study of the electron transport through aromatic molecular wires with different levels of conjugation
|
Li, Y.W.
|
|
2011
|
976 |
1-3 |
p. 135-140
6 p.
|
artikel
|
| 29 |
Theoretical study on electronic spectrum properties of group 12 bis-metal (II) complexes of [26]hexaphyrin(1.1.1.1.1.1)
|
Sun, Gang
|
|
2011
|
976 |
1-3 |
p. 68-75
8 p.
|
artikel
|
| 30 |
Theoretical survey of the potential energy surface of Zr+acetone reaction
|
Jin, Yan-Xian
|
|
2011
|
976 |
1-3 |
p. 120-129
10 p.
|
artikel
|
| 31 |
Theory studies on pyrolysis mechanism of phenethyl phenyl ether
|
Huang, Xiaolu
|
|
2011
|
976 |
1-3 |
p. 51-59
9 p.
|
artikel
|
| 32 |
Understanding the agostic bonding for group 4 metal methylidene complexes: A DFT approach
|
Xu, Bing
|
|
2011
|
976 |
1-3 |
p. 36-41
6 p.
|
artikel
|
| 33 |
UV spectroscopy and heats of formation of CF3C(O)SH and CF3C(O)SCF3: A theoretical investigation
|
Buendía-Atencio, Cristian
|
|
2011
|
976 |
1-3 |
p. 161-166
6 p.
|
artikel
|
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