| nr |
titel |
auteur |
tijdschrift |
jaar |
jaarg. |
afl. |
pagina('s) |
type |
| 1 |
Effect of one ligand substitution on charge transfer and optical properties in mer-Alq3: a theoretical study
|
Irfan, Ahmad
|
|
2009
|
124 |
5-6 |
p. 339-344
|
artikel
|
| 2 |
Electronic structure and optical properties of chelating heteroatomic conjugated molecules: a SAC-CI study
|
Lu, Yun-Peng
|
|
2009
|
124 |
5-6 |
p. 395-408
|
artikel
|
| 3 |
First principles calculations on the origin of violet-blue and green light photoluminescence emission in SrZrO3 and SrTiO3 perovskites
|
Longo, Valéria M.
|
|
2009
|
124 |
5-6 |
p. 385-394
|
artikel
|
| 4 |
Numerical solution methods for large, difficult kinetic master equations
|
Frankcombe, Terry J.
|
|
2009
|
124 |
5-6 |
p. 303-317
|
artikel
|
| 5 |
On finite basis set implementation of the exchange-only optimized effective potential method
|
Glushkov, Vitaly N.
|
|
2009
|
124 |
5-6 |
p. 365-376
|
artikel
|
| 6 |
On the combined use of discrete solvent models and continuum descriptions of solvent effects in ligand exchange reactions: a case study of the uranyl(VI) aquo ion
|
Wåhlin, Pernilla
|
|
2009
|
124 |
5-6 |
p. 377-384
|
artikel
|
| 7 |
Phenomenological description of the transition state, and the bond breaking and bond forming processes of selected elementary chemical reactions: an information-theoretic study
|
Esquivel, Rodolfo O.
|
|
2009
|
124 |
5-6 |
p. 445-460
|
artikel
|
| 8 |
Reaction force analyses of nitro-aci tautomerizations of trinitromethane, the elusive trinitromethanol, picric acid and 2,4-dinitro-1H-imidazole
|
Murray, Jane S.
|
|
2009
|
124 |
5-6 |
p. 355-363
|
artikel
|
| 9 |
Structural and electronic structure differences due to the O–H···O and O–H···S bond formation in selected benzamide derivatives: a first-principles molecular dynamics study
|
Jezierska, Aneta
|
|
2009
|
124 |
5-6 |
p. 319-330
|
artikel
|
| 10 |
Structure, stability and electronic property of the gold-doped germanium clusters: AuGen (n = 2–13)
|
Li, Xiao-Jun
|
|
2009
|
124 |
5-6 |
p. 345-354
|
artikel
|
| 11 |
Study on structures and electron affinities of small potassium–silicon clusters SinK (n = 2–8) and their anions with Gaussian-3 theory
|
Hao, Dong-Sheng
|
|
2009
|
124 |
5-6 |
p. 431-437
|
artikel
|
| 12 |
Substituent effects in the tuning of excited-state intramolecular proton transfer and optical properties of the derivatives of 2-(2-hydroxyphenyl)-5-phenyl-1,3,4-oxadiazole
|
Jin, Ruifa
|
|
2009
|
124 |
5-6 |
p. 331-338
|
artikel
|
| 13 |
Theoretical study of the potential energy surface for CH3 and CH4 losses from ethyltoluenes
|
Garifzianova, Guzel G.
|
|
2009
|
124 |
5-6 |
p. 439-444
|
artikel
|
| 14 |
Theoretical study on the ion–molecule reaction of HCN+ with NH3
|
Li, Yan
|
|
2009
|
124 |
5-6 |
p. 409-420
|
artikel
|
| 15 |
Zwitterionic structures of strained cis-pyramidalized disilenes: fact or artifact
|
Glasovac, Zoran
|
|
2009
|
124 |
5-6 |
p. 421-430
|
artikel
|
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