| nr |
titel |
auteur |
tijdschrift |
jaar |
jaarg. |
afl. |
pagina('s) |
type |
| 1 |
A DFT/TDDFT study of Group 4A metal porphyrins
|
LIAO, MENG-SHENG
|
|
2003
|
101 |
9 |
p. 1227-1238
|
artikel
|
| 2 |
Alkali and alkaline earth metal compounds: core—valence basis sets and importance of subvalence correlation
|
IRON, MARK A.
|
|
2003
|
101 |
9 |
p. 1345-1361
|
artikel
|
| 3 |
Are HBO- and BOH- electronically stable?
|
SOBCZYK, MONIKA
|
|
2003
|
101 |
9 |
p. 1259-1265
|
artikel
|
| 4 |
A theoretical study of potential energy curves and spectroscopic constants of VC
|
MAJUMDAR, D.
|
|
2003
|
101 |
9 |
p. 1369-1376
|
artikel
|
| 5 |
Atomic additivity of the correlation energy in molecules—an ab initio MP4 and G3 study
|
BARIC, DANIJELA
|
|
2003
|
101 |
9 |
p. 1377-1387
|
artikel
|
| 6 |
B2P2 rings: through-space π bond or stable diradical? A theoretical study
|
CHENG, MU-JENG
|
|
2003
|
101 |
9 |
p. 1319-1323
|
artikel
|
| 7 |
Calculation of accurate imaginary frequencies and tunnelling coefficients for hydrogen abstraction reactions using IRCmax
|
COOTE, MICHELLE L.
|
|
2003
|
101 |
9 |
p. 1329-1338
|
artikel
|
| 8 |
Characterization of the X˜ 1Σ+ A 3Π and A 1Π electronic states of BBO
|
YAMAGUCHI, YUKIO
|
|
2003
|
101 |
9 |
p. 1273-1283
|
artikel
|
| 9 |
Editorial Board
|
|
|
2003
|
101 |
9 |
p. 1
|
artikel
|
| 10 |
Electronic structures of trithiapentalene analogues
|
SAKAI, SHOGO
|
|
2003
|
101 |
9 |
p. 1339-1343
|
artikel
|
| 11 |
Gas-phase reactivity of lactones: structure and stability of their Cu+ complexes
|
ESSEFFAR, M.
|
|
2003
|
101 |
9 |
p. 1249-1258
|
artikel
|
| 12 |
Hydration-induced conformational changes in protonated 2,4-pentanedione in the gas phase
|
WU, C.-C.
|
|
2003
|
101 |
9 |
p. 1285-1295
|
artikel
|
| 13 |
Neurotransmitters in the gas phase: a computational and spectroscopic study of noradrenaline
|
SNOEK, LAVINA C.
|
|
2003
|
101 |
9 |
p. 1239-1248
|
artikel
|
| 14 |
Polyyne bending frequencies: why they vary with the square of the harmonic in the infinite limit
|
SEITZ, CHRISTA
|
|
2003
|
101 |
9 |
p. 1267-1271
|
artikel
|
| 15 |
Prioritization of high throughput screening data of compound mixtures using molecular similarity
|
GLICK, MEIR
|
|
2003
|
101 |
9 |
p. 1325-1328
|
artikel
|
| 16 |
The energetics of the isomeric 1- and 2-naphthoic acids: context, quantum chemical calculations and thermochemical measurements
|
CHICKOS, JAMES S.
|
|
2003
|
101 |
9 |
p. 1311-1318
|
artikel
|
| 17 |
Theoretical study of the ground and first excited singlet state potential energy surfaces of disulphur monoxide (S2O)
|
DUDLEY, TIMOTHY J.
|
|
2003
|
101 |
9 |
p. 1303-1310
|
artikel
|
| 18 |
The spin—orbit/Fermi contact effect on 13C substituent chemical shifts in 1-halo-bicyclo[1.1.1]pentanes
|
BARONE, VERONICA
|
|
2003
|
101 |
9 |
p. 1297-1301
|
artikel
|
| 19 |
The use of local orbitals in multireference calculations
|
ANGELI, CELESTINO
|
|
2003
|
101 |
9 |
p. 1389-1398
|
artikel
|
| 20 |
Two avenues to self-interaction correction within Kohn—Sham theory: unitary invariance is the shortcut
|
KUMMEL, STEPHAN
|
|
2003
|
101 |
9 |
p. 1363-1368
|
artikel
|
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