| nr |
titel |
auteur |
tijdschrift |
jaar |
jaarg. |
afl. |
pagina('s) |
type |
| 1 |
Ab initio molecular orbital study of the insertion of H2 into POSS compounds
|
Kudo, T.
|
|
2007
|
120 |
1-3 |
p. 155-166
|
artikel
|
| 2 |
A microsolvation approach to the prediction of the relative enthalpies and free energies of hydration for ammonium ions
|
Merrill, G. N.
|
|
2007
|
120 |
1-3 |
p. 5-22
|
artikel
|
| 3 |
An ab initio molecular dynamics study on the dissociative recombination reaction of HD2O+ + e−
|
Kayanuma, Megumi
|
|
2007
|
120 |
1-3 |
p. 191-198
|
artikel
|
| 4 |
A new algorithm of two-electron repulsion integral calculations: a combination of Pople–Hehre and McMurchie–Davidson methods
|
Ishimura, Kazuya
|
|
2007
|
120 |
1-3 |
p. 185-189
|
artikel
|
| 5 |
Anharmonic vibrational spectroscopy calculations with electronic structure potentials: comparison of MP2 and DFT for organic molecules
|
Chaban, Galina M.
|
|
2007
|
120 |
1-3 |
p. 273-279
|
artikel
|
| 6 |
Application of renormalized coupled-cluster methods to potential function of water
|
Piecuch, Piotr
|
|
2007
|
120 |
1-3 |
p. 59-78
|
artikel
|
| 7 |
Assessment of Two Surface Monte Carlo (TSMC) method to find stationary points of (H2O)15 and (H2O)20 clusters
|
Bandyopadhyay, Pradipta
|
|
2007
|
120 |
1-3 |
p. 307-312
|
artikel
|
| 8 |
A theoretical study of the reaction of Ti+ with propane
|
Moc, Jerzy
|
|
2007
|
120 |
1-3 |
p. 243-261
|
artikel
|
| 9 |
Calculating molecular vibrational spectra beyond the harmonic approximation
|
Lin, Ching Yeh
|
|
2007
|
120 |
1-3 |
p. 23-35
|
artikel
|
| 10 |
Cluster study of surface radicals of Si(111)-7 × 7 reconstructed surface
|
Lee, Hee Soon
|
|
2007
|
120 |
1-3 |
p. 79-83
|
artikel
|
| 11 |
Core-valence correlation consistent basis sets for second-row atoms (Al–Ar) revisited
|
Yockel, Scott
|
|
2007
|
120 |
1-3 |
p. 119-131
|
artikel
|
| 12 |
Criteria for pericyclic and pseudopericyclic character of electrocyclization of (Z)-1,2,4,6-heptatetraene and (2Z)-2,4,5-hexatriene-1-imine
|
Sakai, Shogo
|
|
2007
|
120 |
1-3 |
p. 177-183
|
artikel
|
| 13 |
Effects of conjugation in length and dimension on two-photon properties of fluorene-based chromophores
|
Nguyen, Kiet A.
|
|
2007
|
120 |
1-3 |
p. 167-175
|
artikel
|
| 14 |
Improved wood–kirkwood detonation chemical kinetics
|
Glaesemann, Kurt R.
|
|
2007
|
120 |
1-3 |
p. 37-43
|
artikel
|
| 15 |
Intrinsic local constituents of molecular electronic wave functions. I. Exact representation of the density matrix in terms of chemically deformed and oriented atomic minimal basis set orbitals
|
Ivanic, Joseph
|
|
2007
|
120 |
1-3 |
p. 281-294
|
artikel
|
| 16 |
Kinetics of the hydrogen abstraction CHO + Alkane → HCHO + Alkyl reaction class: an application of the reaction class transition state theory
|
Huynh, Lam K.
|
|
2007
|
120 |
1-3 |
p. 107-118
|
artikel
|
| 17 |
Mark S. Gordon
|
Baldridge, Kim K.
|
|
2007
|
120 |
1-3 |
p. 1-4
|
artikel
|
| 18 |
Quantum chemical prediction of the 13C NMR shifts in alkyl and chlorocorannulenes: correction of chlorine effects
|
Baldridge, Kim K.
|
|
2007
|
120 |
1-3 |
p. 95-106
|
artikel
|
| 19 |
Spectral-product methods for electronic structure calculations
|
Langhoff, P. W.
|
|
2007
|
120 |
1-3 |
p. 199-213
|
artikel
|
| 20 |
Structure, vibrational frequencies, ionization energies, and photoelectron spectrum of the para-benzyne radical anion
|
Vanovschi, Vitalii
|
|
2007
|
120 |
1-3 |
p. 45-58
|
artikel
|
| 21 |
Tetra-hydrides of the third-row transition elements: spin–orbit coupling effects on geometrical deformation in WH4 and OsH4
|
Hisashima, Taka-aki
|
|
2007
|
120 |
1-3 |
p. 85-94
|
artikel
|
| 22 |
The M06 suite of density functionals for main group thermochemistry, thermochemical kinetics, noncovalent interactions, excited states, and transition elements: two new functionals and systematic testing of four M06-class functionals and 12 other functionals
|
Zhao, Yan
|
|
2007
|
120 |
1-3 |
p. 215-241
|
artikel
|
| 23 |
Theoretical study of environmental effects on proton transfer reaction through the peptide bond in a model system
|
Asada, Toshio
|
|
2007
|
120 |
1-3 |
p. 263-271
|
artikel
|
| 24 |
The strength of the σ-, π- and δ-bonds in Re2Cl82−
|
Krapp, Andreas
|
|
2007
|
120 |
1-3 |
p. 313-320
|
artikel
|
| 25 |
Towards a special-purpose computer for Hartree–Fock computations
|
Ramdas, Tirath
|
|
2007
|
120 |
1-3 |
p. 133-153
|
artikel
|
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