| nr |
titel |
auteur |
tijdschrift |
jaar |
jaarg. |
afl. |
pagina('s) |
type |
| 1 |
Ab initio study on the resonance effect in the hydrogen- and halogen-bonded complexes of hypohalous acids with formamide and its derivatives
|
Liu, Tao
|
|
2011
|
974 |
1-3 |
p. 1-8
8 p.
|
artikel
|
| 2 |
Analyzing the efficiency in intramolecular amide hydrolysis of Kirby’s N-alkylmaleamic acids – A computational approach
|
Karaman, Rafik
|
|
2011
|
974 |
1-3 |
p. 133-142
10 p.
|
artikel
|
| 3 |
A theoretical study of the conformation of 2,2′-bifuran, 2,2′-bithiophene, 2,2′-bitellurophene and mixed derivatives: Chalcogen–chalcogen interactions or dipole–dipole effects?
|
Sánchez-Sanz, Goar
|
|
2011
|
974 |
1-3 |
p. 37-42
6 p.
|
artikel
|
| 4 |
Characterization of O–H⋯O interactions in linear and cyclic clusters of boric acid: An ab initio, DFT, QTAIM and NBO study
|
Esrafili, Mehdi D.
|
|
2011
|
974 |
1-3 |
p. 66-75
10 p.
|
artikel
|
| 5 |
Comparative structural studies of T-20 analogues using molecular dynamics
|
Singh, Parvesh
|
|
2011
|
974 |
1-3 |
p. 122-132
11 p.
|
artikel
|
| 6 |
Conformational behaviors of 1,7-dioxa-spiro[5,5]undecane and its dithia and diselena analogs in relation to the anomeric effect: A hybrid-DFT, ab initio MO study and NBO interpretation
|
Nori-Shargh, Davood
|
|
2011
|
974 |
1-3 |
p. 79-85
7 p.
|
artikel
|
| 7 |
Corrigendum to “Levels of theory modifications and their effects on 1JCH SSCCs calculations: A factorial design analysis” [Comput. Theor. Chem. 964 (2011) 116–120]
|
Richter, Wagner E.
|
|
2011
|
974 |
1-3 |
p. 180-
1 p.
|
artikel
|
| 8 |
Designing bis(phosphaalkenyl)germylenes and their tungsten complexes – A theoretical study
|
Kocsor, Tibor-Gabor
|
|
2011
|
974 |
1-3 |
p. 117-121
5 p.
|
artikel
|
| 9 |
Editorial Board
|
|
|
2011
|
974 |
1-3 |
p. i-
1 p.
|
artikel
|
| 10 |
Evaluation of molecular radial distribution function and solvent-excluded volume with the numerical integration of the union of spheres
|
Vchirawongkwin, Saowapak
|
|
2011
|
974 |
1-3 |
p. 26-30
5 p.
|
artikel
|
| 11 |
Formation of heavy adducts in esterification of acrylic acid: A DFT study
|
Ostrowski, Sławomir
|
|
2011
|
974 |
1-3 |
p. 100-108
9 p.
|
artikel
|
| 12 |
How does electron delocalization affect the electronic energy? A survey of neutral poly-nitrogen clusters
|
Najafpour, Jamshid
|
|
2011
|
974 |
1-3 |
p. 86-91
6 p.
|
artikel
|
| 13 |
Mechanistic insight into the DPPH radical-scavenging activity of hydroxystilbene derivatives
|
Shen, Liang
|
|
2011
|
974 |
1-3 |
p. 159-162
4 p.
|
artikel
|
| 14 |
Quantum mechanical study of substituted phenoxathiin II: A study of the structure of phenoxathiin diazonium compounds
|
Gad El-karim, Iman A.
|
|
2011
|
974 |
1-3 |
p. 92-99
8 p.
|
artikel
|
| 15 |
Resolving the mechanistic origins of E/Z-selectivity differences for the ortho-aryl-Claisen [3,3]-sigmatropic rearrangement through DFT calculations
|
Ramadhar, Timothy R.
|
|
2011
|
974 |
1-3 |
p. 76-78
3 p.
|
artikel
|
| 16 |
Solvatochromic shifts vs nanosolvation patterns: Uracil in water as a test case
|
Zazza, Costantino
|
|
2011
|
974 |
1-3 |
p. 109-116
8 p.
|
artikel
|
| 17 |
Structural and electronic properties of a single C chain doped zigzag AlN nanoribbon
|
Qi, Yao-Yao
|
|
2011
|
974 |
1-3 |
p. 151-158
8 p.
|
artikel
|
| 18 |
Structural properties and the effect of interaction of alkali (Li+, Na+, K+) and alkaline earth (Be2+, Mg2+, Ca2+) metal cations with G and SG-tetrads
|
Deepa, P.
|
|
2011
|
974 |
1-3 |
p. 57-65
9 p.
|
artikel
|
| 19 |
Structure sensitivity of double bond isomerization of butene over MgO surfaces: A periodic DFT study
|
Wang, Chuan-Ming
|
|
2011
|
974 |
1-3 |
p. 52-56
5 p.
|
artikel
|
| 20 |
Survey of main group compounds (HBr) at the Gaussian-4 level of theory: Adiabatic ionization energies and enthalpies of formation
|
Rayne, Sierra
|
|
2011
|
974 |
1-3 |
p. 163-179
17 p.
|
artikel
|
| 21 |
The 1-deazapurine derivatives, tautomerism, substituent effect, and aromaticity: A computational study
|
Jarończyk, Małgorzata
|
|
2011
|
974 |
1-3 |
p. 9-15
7 p.
|
artikel
|
| 22 |
Theoretical investigation of the XHgXeX and HHgXeX (X=F, Cl, Br) compounds
|
Liu, Guoqun
|
|
2011
|
974 |
1-3 |
p. 31-36
6 p.
|
artikel
|
| 23 |
Theoretical study of activation of the C–H bond in C2H4 by the group 5 metal atoms (V, Nb, Ta) in the gas-phase
|
Wang, Cui-Lan
|
|
2011
|
974 |
1-3 |
p. 43-51
9 p.
|
artikel
|
| 24 |
Theoretical views on the cycle reaction of N2O (1Σ+)+NH3 (1A1)+O2 1 Σ g + catalyzed by Fe+ and utilizing the energy span model to study its kinetic information
|
Nian, Jing-Yan
|
|
2011
|
974 |
1-3 |
p. 143-150
8 p.
|
artikel
|
| 25 |
The structural stability of polyhydroxylated C60(OH)24: Density functional theory characterizations
|
He, Hongqing
|
|
2011
|
974 |
1-3 |
p. 16-20
5 p.
|
artikel
|
| 26 |
Tuning the electronic properties of doped bilayer graphene with small structural changes
|
Denis, Pablo A.
|
|
2011
|
974 |
1-3 |
p. 21-25
5 p.
|
artikel
|
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