| nr |
titel |
auteur |
tijdschrift |
jaar |
jaarg. |
afl. |
pagina('s) |
type |
| 1 |
Ab initio asymptotic-expansion coefficients for pair energies in MP2 perturbation theory for atoms
|
Jankowski, Karol
|
|
2006
|
104 |
13-14 |
p. 2213-2223
|
artikel
|
| 2 |
Ab initio potential energy curves, transition dipole moments and spin-orbit coupling matrix elements for the first twenty states of the calcium dimer
|
Bussery-Honvault, Beatrice
|
|
2006
|
104 |
13-14 |
p. 2387-2402
|
artikel
|
| 3 |
Addition of hydrogen atom/hydride anion to the double bonds of cytosine tautomers: radical and anion structures and energetics
|
Zhang, J. D.
|
|
2006
|
104 |
13-14 |
p. 2347-2366
|
artikel
|
| 4 |
A new potential energy surface for the water dimer obtained from separate fits of ab initio electrostatic, induction, dispersion and exchange energy contributions
|
Torheyden, Martin
|
|
2006
|
104 |
13-14 |
p. 2101-2138
|
artikel
|
| 5 |
Basis set and electron correlation effects on static electric properties of 1,3-thiazoles and 1,3-benzothiazoles as potential fragments in push-pull NLO chromophores
|
Benkova, Z.
|
|
2006
|
104 |
13-14 |
p. 2011-2026
|
artikel
|
| 6 |
Cation-π complexes between alkali metal cation and para-halogenophenols. Structures, binding energies and thermodynamic properties: DFT study and CCSD(T) complete basis set limit calculations
|
Zierkiewicz, W.
|
|
2006
|
104 |
13-14 |
p. 2317-2325
|
artikel
|
| 7 |
Configuration interaction study of the positronic hydrogen cyanide molecule†
|
Chojnacki, Henryk
|
|
2006
|
104 |
13-14 |
p. 2273-2276
|
artikel
|
| 8 |
Diagonal perturbative triple corrections to the general-model-space state-universal coupled-cluster method: are they warranted and useful?
|
Li, Xiangzhu
|
|
2006
|
104 |
13-14 |
p. 2047-2062
|
artikel
|
| 9 |
Electroabsorption spectra of linear porphyrin arrays - a model study
|
Stradomska, A.
|
|
2006
|
104 |
13-14 |
p. 2063-2071
|
artikel
|
| 10 |
Fitting the derivative surfaces for full-dimensional interaction potentials
|
Jankowski, Piotr
|
|
2006
|
104 |
13-14 |
p. 2293-2302
|
artikel
|
| 11 |
Hidden symmetry in Fermi-contact NMR spin-spin coupling constants
|
Perera, S. Ajith
|
|
2006
|
104 |
13-14 |
p. 2403-2411
|
artikel
|
| 12 |
Kinetically balanced Dirac equation: properties and applications
|
Stanke, Monika
|
|
2006
|
104 |
13-14 |
p. 2085-2092
|
artikel
|
| 13 |
Locally renormalized coupled-cluster equations for singly and doubly excited clusters
|
Kowalski, Karol
|
|
2006
|
104 |
13-14 |
p. 1989-1997
|
artikel
|
| 14 |
Many-body Brillouin-Wigner second-order perturbation theory using a multireference formulation: an application to bond breaking in the diatomic hydrides BH and FH
|
Papp, P.
|
|
2006
|
104 |
13-14 |
p. 2367-2386
|
artikel
|
| 15 |
Model first principles molecular dynamics study on the fate of vibrationally excited states in liquid water
|
Broclawik, E.
|
|
2006
|
104 |
13-14 |
p. 2093-2100
|
artikel
|
| 16 |
Molecular communication channels of model excited electron configurations
|
Nalewajski, R. F.
|
|
2006
|
104 |
13-14 |
p. 1977-1988
|
artikel
|
| 17 |
Nuclear magnetic resonance shielding constants in XH4 group XIV hydrides
|
Jaszunski, Michał
|
|
2006
|
104 |
13-14 |
p. 2139-2148
|
artikel
|
| 18 |
On perturbative corrections to excitation energies from configuration interaction singles
|
Meissner, Leszek
|
|
2006
|
104 |
13-14 |
p. 2073-2083
|
artikel
|
| 19 |
On the role of high excitations in the intermolecular potential of H2-CO
|
Noga, Jozef
|
|
2006
|
104 |
13-14 |
p. 2337-2345
|
artikel
|
| 20 |
On the weak intermolecular interactions and their influence on the optical properties of unsaturated hydrocarbons. Part 1: Two-body interactions
|
Skwara, B.
|
|
2006
|
104 |
13-14 |
p. 2263-2271
|
artikel
|
| 21 |
Optically induced circular and axial birefringences in achiral fluids: an ab initio study of the optical Faraday effect
|
Baranowska, Angelika
|
|
2006
|
104 |
13-14 |
p. 2173-2192
|
artikel
|
| 22 |
Optimized virtual orbitals for relativistic calculations: an alternative approach to the basis set construction for correlation calculations
|
Piton˘ak, Michal
|
|
2006
|
104 |
13-14 |
p. 2277-2292
|
artikel
|
| 23 |
Polarizabilities and second hyperpolarizabilities of ZnmCdn clusters
|
Papadopoulos, M. G.
|
|
2006
|
104 |
13-14 |
p. 2027-2036
|
artikel
|
| 24 |
Portable parallel implementation of symmetry-adapted perturbation theory code
|
Bukowski, Robert
|
|
2006
|
104 |
13-14 |
p. 2241-2262
|
artikel
|
| 25 |
Potential energy and transition dipole moment functions of [image omitted]
|
S˘edivcova, T.
|
|
2006
|
104 |
13-14 |
p. 1999-2005
|
artikel
|
| 26 |
Proton bound open shell systems - theoretical studies on O2H+(O2)n (n = 1-6) complexes
|
Szymczak, J. J.
|
|
2006
|
104 |
13-14 |
p. 2327-2336
|
artikel
|
| 27 |
Quasirelativistic theory I. Theory in terms of a quasi-relativistic operator
|
Kutzelnigg, Werner
|
|
2006
|
104 |
13-14 |
p. 2225-2240
|
artikel
|
| 28 |
Ring puckering of cyclooctatetraene and cyclohexane is induced by pseudo-Jahn-Teller coupling
|
Blancafort, LluIs
|
|
2006
|
104 |
13-14 |
p. 2007-2010
|
artikel
|
| 29 |
65th Birthday of Andrzej Sadlej—A Laudatio
|
|
|
2006
|
104 |
13-14 |
p. 1975-1976
|
artikel
|
| 30 |
The high-rank Hartree-Fock method as an averaging procedure
|
Surjan, Peter R.
|
|
2006
|
104 |
13-14 |
p. 2037-2046
|
artikel
|
| 31 |
Theoretical insights into catalysis by phosphonoacetaldehyde hydrolase
|
Szefczyk, Borys
|
|
2006
|
104 |
13-14 |
p. 2203-2211
|
artikel
|
| 32 |
Theoretical study of the A[image omitted] state of helium dimer
|
Komasa, Jacek
|
|
2006
|
104 |
13-14 |
p. 2193-2202
|
artikel
|
| 33 |
Time-independent coupled cluster theory of the polarization propagator. Implementation and application of the singles and doubles model to dynamic polarizabilities and van der Waals constants†
|
Korona, Tatiana
|
|
2006
|
104 |
13-14 |
p. 2303-2316
|
artikel
|
| 34 |
Two new classes of non-iterative coupled-cluster methods derived from the method of moments of coupled-cluster equations
|
Łoch, Marta W.
|
|
2006
|
104 |
13-14 |
p. 2149-2172
|
artikel
|
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