| nr |
titel |
auteur |
tijdschrift |
jaar |
jaarg. |
afl. |
pagina('s) |
type |
| 1 |
Ab initio and DFT calculations of some weakly bound dimers and complexes. I. The dimers of ammonia and phosphine
|
Altmann, J. A.
|
|
2005
|
|
6-8 |
p. 949-961
|
artikel
|
| 2 |
A density functional theory study of adsorbate-induced work function change and binding energy: Olefins on Ag(111)
|
Bocquet, M. -L.
|
|
2005
|
|
6-8 |
p. 883-890
|
artikel
|
| 3 |
A functional approach to geometry optimization of complex systems
|
Maslen, P. E.
|
|
2005
|
|
6-8 |
p. 841-853
|
artikel
|
| 4 |
Anharmonic force fields and thermodynamic functions using density functional theory
|
Boese, A. Daniel
|
|
2005
|
|
6-8 |
p. 863-876
|
artikel
|
| 5 |
A one-step, diophantine solution to the density matrix purification problem
|
Szekeres, Zs.
|
|
2005
|
|
6-8 |
p. 1013-1015
|
artikel
|
| 6 |
Approximating the kinetic energy functional Ts[ρ]: lessons from four-electron systems
|
Wesołowski, Tomasz A.
|
|
2005
|
|
6-8 |
p. 1165-1167
|
artikel
|
| 7 |
A theoretical study of uracil and its tautomers in their lowest-lying triplet state
|
Zhang, R.
|
|
2005
|
|
6-8 |
p. 983-994
|
artikel
|
| 8 |
Augmenting basis set for time-dependent density functional theory calculation of excitation energies: Slater-type orbitals for hydrogen to krypton
|
Chong, D. P.
|
|
2005
|
|
6-8 |
p. 749-761
|
artikel
|
| 9 |
A 'universal' B3LYP-based method for gas-phase molecular properties: bond dissociation enthalpy, ionization potential, electron and proton affinity and gas-phase acidity
|
Wright, J. S.
|
|
2005
|
|
6-8 |
p. 815-823
|
artikel
|
| 10 |
A variational method for the calculation of spin-rovibronic energy levels of any triatomic molecule in an electronic triplet state
|
Carter, Stuart
|
|
2005
|
|
6-8 |
p. 1131-1137
|
artikel
|
| 11 |
Benchmark correlation energies for small molecules
|
O'eill, Darragh P.
|
|
2005
|
|
6-8 |
p. 763-766
|
artikel
|
| 12 |
Binuclear organometallic compounds containing planar tetra co-ordinated carbon atoms: theoretical study on geometrical and bonding patterns
|
Jemmis, E. D.
|
|
2005
|
|
6-8 |
p. 897-903
|
artikel
|
| 13 |
Bohm's formulation in imaginary time: estimation of energy eigenvalues
|
Liu, Jian
|
|
2005
|
|
6-8 |
p. 1083-1090
|
artikel
|
| 14 |
C2 adsorption on the (100) diamond surface: periodic and large cluster calculations
|
Sternberg, Michael
|
|
2005
|
|
6-8 |
p. 1017-1025
|
artikel
|
| 15 |
CASSCF and CAS + 1 + 2 studies on the singlet potential energy surface for the reaction CH + NO
|
Ding, Y. -Q.
|
|
2005
|
|
6-8 |
p. 767-774
|
artikel
|
| 16 |
Current density maps, magnetizability, and nuclear magnetic shielding tensors of bis-heteropentalenes. III. Thieno-thiophene isomers
|
Cuesta, I. Garcia
|
|
2005
|
|
6-8 |
p. 789-801
|
artikel
|
| 17 |
Density functional studies of the COCu18 system
|
Herve, Stephen
|
|
2005
|
|
6-8 |
p. 1075-1082
|
artikel
|
| 18 |
Dialkyl sulphur radical cations: competition between proton and methyl cation transfers to sulphur nucleophiles: an ab initio study
|
Leung, Bonnie O.
|
|
2005
|
|
6-8 |
p. 1201-1209
|
artikel
|
| 19 |
Effect of halogen substitution on o-Phenylenebiscarbene
|
Nicolaides, A.
|
|
2005
|
|
6-8 |
p. 1047-1056
|
artikel
|
| 20 |
Effects of large-amplitude torsions on partition functions: beyond the conventional separability assumption
|
Wong, B. M.
|
|
2005
|
|
6-8 |
p. 1027-1034
|
artikel
|
| 21 |
Excitation energies from time-dependent density functional theory with accurate exchange-correlation potentials
|
Wu, Qin
|
|
2005
|
|
6-8 |
p. 711-717
|
artikel
|
| 22 |
Excited-state potential energy surfaces of silaethylene: a MRCI investigation
|
Pitonak, M.
|
|
2005
|
|
6-8 |
p. 855-862
|
artikel
|
| 23 |
Factorization of the wave-function coefficients in configuration-interaction expansions
|
Evangelisti, Stefano
|
|
2005
|
|
6-8 |
p. 939-947
|
artikel
|
| 24 |
Fragment-oriented design of catalysts based on the activation strain model
|
Diefenbach, A.
|
|
2005
|
|
6-8 |
p. 995-998
|
artikel
|
| 25 |
Integrals for non-Born-Oppenheimer calculations of molecules with three nuclei
|
Bednarz, Eugeniusz
|
|
2005
|
|
6-8 |
p. 1169-1182
|
artikel
|
| 26 |
Intermolecular interaction from biorthogonal orbitals: new developments
|
Weck, Gaetan
|
|
2005
|
|
6-8 |
p. 825-840
|
artikel
|
| 27 |
Ligand effects on SixLy cluster structures with L = H and F
|
Ge, Yingbin
|
|
2005
|
|
6-8 |
p. 1035-1045
|
artikel
|
| 28 |
Local moments from a Hirshfeld partitioning of the electron density: comparison to DMA for N2, O2 and F2
|
Harrison, J. F.
|
|
2005
|
|
6-8 |
p. 1099-1111
|
artikel
|
| 29 |
Molecular dynamics in electronically excited states using time-dependent density functional theory
|
Tavernelli, Ivano
|
|
2005
|
|
6-8 |
p. 963-981
|
artikel
|
| 30 |
On the choice of reference in multi-reference electronic structure theory: minimal references for bond breaking
|
Sears, John S.
|
|
2005
|
|
6-8 |
p. 803-814
|
artikel
|
| 31 |
Quasiclassical trajectory studies of the dynamics of H2CO on a global ab initio-based potential energy surface
|
Rheinecker, J. L.
|
|
2005
|
|
6-8 |
p. 1067-1074
|
artikel
|
| 32 |
Relationships between the chemical potential and electrostatic potentials and fields at nuclei
|
Politzer, P.
|
|
2005
|
|
6-8 |
p. 891-895
|
artikel
|
| 33 |
Structures and energetics of extended proton-bound N2H+-Hen (n=1-17) complexes
|
Sheng, Y. H.
|
|
2005
|
|
6-8 |
p. 1091-1098
|
artikel
|
| 34 |
Structures of alatetraborane(10) and gallatetraalane(10) isomers
|
Ramakrishna, V.
|
|
2005
|
|
6-8 |
p. 1139-1149
|
artikel
|
| 35 |
Successes and failures of time-dependent density functional theory for the low-lying excited states of chlorophylls
|
Dahlbom, Mats G.
|
|
2005
|
|
6-8 |
p. 1057-1065
|
artikel
|
| 36 |
The effect of electron-withdrawing groups on 15N and 13C chemical shifts: a density functional study on a series of pyrroles
|
Mothana, B.
|
|
2005
|
|
6-8 |
p. 1113-1129
|
artikel
|
| 37 |
The electronically excited and ionic states of sulphur dioxide: an ab initio molecular orbital CI study and comparison with spectral data
|
Palmer, Michael H.
|
|
2005
|
|
6-8 |
p. 1183-1200
|
artikel
|
| 38 |
The GAMESS-UK electronic structure package: algorithms, developments and applications
|
Guest, Martyn F.
|
|
2005
|
|
6-8 |
p. 719-747
|
artikel
|
| 39 |
The Golden ratio, ionic and atomic radii and bond lengths
|
Heyrovska, Raji
|
|
2005
|
|
6-8 |
p. 877-882
|
artikel
|
| 40 |
Theoretical studies on the electronic structures of [image omitted] and its metal salts: M2UO2(CO3)2 (M = Li+ and Na+)
|
Majumdar, D.
|
|
2005
|
|
6-8 |
p. 931-938
|
artikel
|
| 41 |
The spin-orbit energy estimated from two-component spin-orbit calculations as correction terms for the Gaussian-2 (G2) theory
|
Cho, W. K.
|
|
2005
|
|
6-8 |
p. 925-929
|
artikel
|
| 42 |
The structure and spin-states of some Fe(III) mimics of nitrile hydratase, studied by DFT and ONIOM(DFT:PM3) calculations
|
Morgado, Claudio A.
|
|
2005
|
|
6-8 |
p. 905-923
|
artikel
|
| 43 |
The uranyl ion revisited: the electric field gradient at U as a probe of environmental effects
|
Belanzoni, Paola
|
|
2005
|
|
6-8 |
p. 775-787
|
artikel
|
| 44 |
Universal R12 suited basis sets for atoms from lithium to fluorine
|
Kedzuch, Stanislav
|
|
2005
|
|
6-8 |
p. 999-1005
|
artikel
|
| 45 |
Van der Waals interactions studied by density functional theory
|
Sato, T.
|
|
2005
|
|
6-8 |
p. 1151-1164
|
artikel
|
Tijdschrift beschrijving