nr |
titel |
auteur |
tijdschrift |
jaar |
jaarg. |
afl. |
pagina('s) |
type |
1 |
Ab initio and density functional theory study of lead complexes of atmospheric interest Pb(H2), Pb(OH), Pb(H2O), Pb(HO2) and Pb(OH)2
|
Benjelloun, Adil Touimi |
|
2005 |
103 |
2-3 |
p. 317-335 |
artikel |
2 |
Accurate local approximations to the triples correlation energy: formulation, implementation and tests of 5th-order scaling models
|
Maslen, Paul E. |
|
2005 |
103 |
2-3 |
p. 425-437 |
artikel |
3 |
Acidities of azoles in the gas phase and in DMSO: an ab initio and DFT study
|
Vianello, Robert |
|
2005 |
103 |
2-3 |
p. 209-219 |
artikel |
4 |
A comparison of density-functional-theory and coupled-cluster frequency-dependent polarizabilities and hyperpolarizabilities
|
Sałek, Paweł |
|
2005 |
103 |
2-3 |
p. 439-450 |
artikel |
5 |
Analysis of K+/Na+ selectivity of KcsA potassium channel with reference interaction site model theory
|
Cui, Qizhi |
|
2005 |
103 |
2-3 |
p. 191-201 |
artikel |
6 |
Analytical gradients for LEDO-DFT
|
Gotz, Andreas W. |
|
2005 |
103 |
2-3 |
p. 175-182 |
artikel |
7 |
Aromaticity on the edge of chaos: an Ab initio CCSD(T) study of the bimodal balance between aromatic and non-aromatic structures for 10-π-diheterocins and heteronins
|
Rzepa, Henry s. |
|
2005 |
103 |
2-3 |
p. 401-405 |
artikel |
8 |
A study of the vibrations of fluoroform with a sixth order nine-dimensional potential: a combined perturbative-variational approach
|
Ramesh, Sai G. |
|
2005 |
103 |
2-3 |
p. 149-162 |
artikel |
9 |
A theoretical study of the structures and stabilities of N4O2 isomers
|
Li, Qian Shu |
|
2005 |
103 |
2-3 |
p. 249-256 |
artikel |
10 |
A theory of vibrational frequency shifts revisited: application to dimers of LiH with the inert gases He, Ne, Ar and Kr
|
McDowell, Sean A. C. |
|
2005 |
103 |
2-3 |
p. 257-262 |
artikel |
11 |
Behaviour of density functionals with respect to basis set: II. Polarization consistent basis sets
|
Wang, Nick X. |
|
2005 |
103 |
2-3 |
p. 345-358 |
artikel |
12 |
Calibration of a computational scheme for solvation: Group I and II metal ions bound to water, formaldehyde and ammonia
|
Viswanathan, Balakrishnan |
|
2005 |
103 |
2-3 |
p. 337-344 |
artikel |
13 |
Computational estimates of the gas-phase basicities, proton affinities and ionization potentials of the six isomers of dihydroxybenzoic acid
|
Yassin, Faten H. |
|
2005 |
103 |
2-3 |
p. 183-189 |
artikel |
14 |
Development of a CAS-DFT method covering non-dynamical and dynamical electron correlation in a balanced way
|
Grafenstein, Jurgen |
|
2005 |
103 |
2-3 |
p. 279-308 |
artikel |
15 |
Different time slices for different degrees of freedom in Feynman path integration
|
Li, Yimin |
|
2005 |
103 |
2-3 |
p. 203-208 |
artikel |
16 |
Dynamic polarizability, dispersion coefficient C6 and dispersion energy in the effective fragment potential method
|
Adamovic, Ivana |
|
2005 |
103 |
2-3 |
p. 379-387 |
artikel |
17 |
Hydrogen bonding and aromaticity in the guanine-cytosine base pair interacting with metal cations (M = Cu+, Ca2+ and Cu2+)
|
Poater, Jordi |
|
2005 |
103 |
2-3 |
p. 163-173 |
artikel |
18 |
Literate programming in quantum chemistry: a collaborative approach to the development of theory and computer code
|
Quiney, H. M. |
|
2005 |
103 |
2-3 |
p. 389-399 |
artikel |
19 |
Low-lying quintet states of the cobalt dimer
|
Wang, Hefeng |
|
2005 |
103 |
2-3 |
p. 263-268 |
artikel |
20 |
Multicentred QM/QM methods for overlapping model systems
|
Hopkins, Brian W. |
|
2005 |
103 |
2-3 |
p. 309-315 |
artikel |
21 |
Multiplet splittings and other properties from density functional theory: an assessment in iron-porphyrin systems
|
Smith, Dayle M. A. |
|
2005 |
103 |
2-3 |
p. 273-278 |
artikel |
22 |
Multiresolution quantum chemistry in multiwavelet bases: time-dependent density functional theory with asymptotically corrected potentials in local density and generalized gradient approximations
|
Yanai, Takeshi |
|
2005 |
103 |
2-3 |
p. 413-424 |
artikel |
23 |
Nicholas Handy and density functional theory
|
Tozer, David J. |
|
2005 |
103 |
2-3 |
p. 145-148 |
artikel |
24 |
Rotation-vibration motion of pyramidal XY3 molecules described in the Eckart frame: Theory and application to NH3
|
Yurchenko, Sergei N. |
|
2005 |
103 |
2-3 |
p. 359-378 |
artikel |
25 |
Saccharin: a combined experimental and computational thermochemical investigation of a sweetener and sulfonamide
|
Agostinha, M. |
|
2005 |
103 |
2-3 |
p. 221-228 |
artikel |
26 |
Spin-orbit coupling in biradicals. 5.Zero-field splitting in triplet dimethylnitrenium, dimethylphosphenium and dimethylarsenium cations
|
Havlas, Zdenek |
|
2005 |
103 |
2-3 |
p. 407-411 |
artikel |
27 |
Symmetry and density functionals
|
Wales, David J. |
|
2005 |
103 |
2-3 |
p. 269-271 |
artikel |
28 |
Two-photon vibronic spectroscopy of allene at 7.0-10.5 eV: experiment and theory
|
Shieh, Jau-Chin |
|
2005 |
103 |
2-3 |
p. 229-248 |
artikel |