| nr |
titel |
auteur |
tijdschrift |
jaar |
jaarg. |
afl. |
pagina('s) |
type |
| 1 |
Ab initio study of the cooperativity between NH···N and NH···C hydrogen bonds in H3N–HNC–HNC complex
|
Gong, Baoan
|
|
2009
|
127 |
4 |
p. 303-309
|
artikel
|
| 2 |
Adsorption of tetralin and hydrogenated intermediates and products on the (100) surfaces of Ir, Pt and Pd: a DFT study
|
Li, Xiang
|
|
2010
|
127 |
4 |
p. 401-409
|
artikel
|
| 3 |
A localized electrons detector for atomic and molecular systems
|
Bohórquez, Hugo J.
|
|
2010
|
127 |
4 |
p. 393-400
|
artikel
|
| 4 |
An amber compatible molecular mechanics force field for the anticancer drug topotecan
|
Chillemi, Giovanni
|
|
2009
|
127 |
4 |
p. 293-302
|
artikel
|
| 5 |
Enhanced detonation sensitivities of silicon analogs of PETN: reaction force analysis and the role of σ–hole interactions
|
Murray, Jane S.
|
|
2010
|
127 |
4 |
p. 345-354
|
artikel
|
| 6 |
Higher hydrogen uptake capacity of C2H4Ti+ than C2H4Ti: a quantum chemical study
|
Wadnerkar, Nitin
|
|
2009
|
127 |
4 |
p. 285-292
|
artikel
|
| 7 |
Hydrogen physisorption in metal–organic frameworks: concepts and quantum chemical calculations
|
Sastre, German
|
|
2010
|
127 |
4 |
p. 259-270
|
artikel
|
| 8 |
Oscillator strengths and photoionisation cross sections for Rydberg transitions in acetaldehyde
|
Vega, M. V.
|
|
2010
|
127 |
4 |
p. 411-418
|
artikel
|
| 9 |
Predicting rate constants of OH radical reactions with organic substances: advances for oxygenated organics through a molecular orbital HF/6-31G** approach
|
Böhnhardt, Anna
|
|
2010
|
127 |
4 |
p. 355-367
|
artikel
|
| 10 |
Relativistic double-zeta, triple-zeta, and quadruple-zeta basis sets for the lanthanides La–Lu
|
Gomes, André S. P.
|
|
2010
|
127 |
4 |
p. 369-381
|
artikel
|
| 11 |
The low-lying electronic states of BeAs: a first principles characterization
|
Alves, Tiago Vinicius
|
|
2010
|
127 |
4 |
p. 383-391
|
artikel
|
| 12 |
Theoretical advances in the dissolution studies of mineral–water interfaces
|
Nangia, Shikha
|
|
2010
|
127 |
4 |
p. 271-284
|
artikel
|
| 13 |
Theoretical study on dithieno[3,2-b:2′,3′-d]phosphole derivatives: high-efficiency blue-emitting materials with ambipolar semiconductor behavior
|
Wu, Jie
|
|
2010
|
127 |
4 |
p. 419-427
|
artikel
|
| 14 |
Thermal unimolecular decomposition mechanism of 2,4,6-trinitrotoluene: a first-principles DFT study
|
Chen, Xiao-Fang
|
|
2010
|
127 |
4 |
p. 327-344
|
artikel
|
| 15 |
The role of orbital transformations in coupled-pair functionals
|
Kollmar, Christian
|
|
2009
|
127 |
4 |
p. 311-325
|
artikel
|
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