| 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
|
|
2-3 |
p. 317-335
|
artikel
|
| 2 |
Ab initio crystal structure prediction. II. Flexible molecules
|
Karamertzanis, P. G.
|
|
2007
|
|
2-3 |
p. 273-291
|
artikel
|
| 3 |
Accurate local approximations to the triples correlation energy: formulation, implementation and tests of 5th-order scaling models
|
Maslen, Paul E.
|
|
2005
|
|
2-3 |
p. 425-437
|
artikel
|
| 4 |
Acidities of azoles in the gas phase and in DMSO: an ab initio and DFT study
|
Vianello, Robert
|
|
2005
|
|
2-3 |
p. 209-219
|
artikel
|
| 5 |
A comparison of density-functional-theory and coupled-cluster frequency-dependent polarizabilities and hyperpolarizabilities
|
Sałek, Paweł
|
|
2005
|
|
2-3 |
p. 439-450
|
artikel
|
| 6 |
Analysis of K+/Na+ selectivity of KcsA potassium channel with reference interaction site model theory
|
Cui, Qizhi
|
|
2005
|
|
2-3 |
p. 191-201
|
artikel
|
| 7 |
Analytical gradients for LEDO-DFT
|
Gotz, Andreas W.
|
|
2005
|
|
2-3 |
p. 175-182
|
artikel
|
| 8 |
APT a next generation QM-based reactive force field model
|
Rappe, A. K.
|
|
2007
|
|
2-3 |
p. 301-324
|
artikel
|
| 9 |
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
|
|
2-3 |
p. 401-405
|
artikel
|
| 10 |
A simple analytical approach to electrostatics for nanoparticles with torus-like elements in 1:1 electrolyte solution
|
Andreev, V. A.
|
|
2007
|
|
2-3 |
p. 239-247
|
artikel
|
| 11 |
A study of the vibrations of fluoroform with a sixth order nine-dimensional potential: a combined perturbative-variational approach
|
Ramesh, Sai G.
|
|
2005
|
|
2-3 |
p. 149-162
|
artikel
|
| 12 |
A theoretical study of the structures and stabilities of N4O2 isomers
|
Li, Qian Shu
|
|
2005
|
|
2-3 |
p. 249-256
|
artikel
|
| 13 |
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
|
|
2-3 |
p. 257-262
|
artikel
|
| 14 |
Atomic scale design of nanostructures
|
Bernholc, J.
|
|
2007
|
|
2-3 |
p. 147-156
|
artikel
|
| 15 |
Atomistic modelling of the interaction between peptides and carbon nanotubes
|
Tomasio, S. De Miranda
|
|
2007
|
|
2-3 |
p. 221-229
|
artikel
|
| 16 |
Behaviour of density functionals with respect to basis set: II. Polarization consistent basis sets
|
Wang, Nick X.
|
|
2005
|
|
2-3 |
p. 345-358
|
artikel
|
| 17 |
Calibration of a computational scheme for solvation: Group I and II metal ions bound to water, formaldehyde and ammonia
|
Viswanathan, Balakrishnan
|
|
2005
|
|
2-3 |
p. 337-344
|
artikel
|
| 18 |
Calibration of chemical bonding between benzenedithiolate and gold: the effects of geometry and size of gold clusters
|
Leng, Y. S.
|
|
2007
|
|
2-3 |
p. 293-300
|
artikel
|
| 19 |
Cluster-associated filling of water molecules in slit-shaped graphitic nanopores
|
Ohba, Tomonori
|
|
2007
|
|
2-3 |
p. 139-145
|
artikel
|
| 20 |
Comparison of theoretical approaches for predicting the UV/Vis spectra of anthraquinones
|
Jacquemin, Denis
|
|
2007
|
|
2-3 |
p. 325-331
|
artikel
|
| 21 |
Computational estimates of the gas-phase basicities, proton affinities and ionization potentials of the six isomers of dihydroxybenzoic acid
|
Yassin, Faten H.
|
|
2005
|
|
2-3 |
p. 183-189
|
artikel
|
| 22 |
Development of a CAS-DFT method covering non-dynamical and dynamical electron correlation in a balanced way
|
Grafenstein, Jurgen
|
|
2005
|
|
2-3 |
p. 279-308
|
artikel
|
| 23 |
Different time slices for different degrees of freedom in Feynman path integration
|
Li, Yimin
|
|
2005
|
|
2-3 |
p. 203-208
|
artikel
|
| 24 |
Dynamic polarizability, dispersion coefficient C6 and dispersion energy in the effective fragment potential method
|
Adamovic, Ivana
|
|
2005
|
|
2-3 |
p. 379-387
|
artikel
|
| 25 |
Educational aspects of molecular simulation
|
Allen, Michael P.
|
|
2007
|
|
2-3 |
p. 157-166
|
artikel
|
| 26 |
Emerging methods for multiscale simulation of biomolecular systems
|
Chu, J.-W.
|
|
2007
|
|
2-3 |
p. 167-175
|
artikel
|
| 27 |
Hydrogen bonding and aromaticity in the guanine-cytosine base pair interacting with metal cations (M = Cu+, Ca2+ and Cu2+)
|
Poater, Jordi
|
|
2005
|
|
2-3 |
p. 163-173
|
artikel
|
| 28 |
Implications of microscopic simulations of polymer melts for mean-field tube theories
|
Shanbhag, Sachin
|
|
2007
|
|
2-3 |
p. 249-260
|
artikel
|
| 29 |
Literate programming in quantum chemistry: a collaborative approach to the development of theory and computer code
|
Quiney, H. M.
|
|
2005
|
|
2-3 |
p. 389-399
|
artikel
|
| 30 |
Low-lying quintet states of the cobalt dimer
|
Wang, Hefeng
|
|
2005
|
|
2-3 |
p. 263-268
|
artikel
|
| 31 |
Modelling nucleation and nano-particle structures
|
Mora-Fonz, M. J.
|
|
2007
|
|
2-3 |
p. 177-187
|
artikel
|
| 32 |
Molecular simulation and theoretical modeling of polyhedral oligomeric silsesquioxanes
|
Peng, Y.
|
|
2007
|
|
2-3 |
p. 261-272
|
artikel
|
| 33 |
Multicentred QM/QM methods for overlapping model systems
|
Hopkins, Brian W.
|
|
2005
|
|
2-3 |
p. 309-315
|
artikel
|
| 34 |
Multiplet splittings and other properties from density functional theory: an assessment in iron-porphyrin systems
|
Smith, Dayle M. A.
|
|
2005
|
|
2-3 |
p. 273-278
|
artikel
|
| 35 |
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
|
|
2-3 |
p. 413-424
|
artikel
|
| 36 |
Nicholas Handy and density functional theory
|
Tozer, David J.
|
|
2005
|
|
2-3 |
p. 145-148
|
artikel
|
| 37 |
Pressure dependence of the compressibility of a micelle and a protein: insights from cavity formation analysis
|
Pereira, Brian
|
|
2007
|
|
2-3 |
p. 189-199
|
artikel
|
| 38 |
Rotation-vibration motion of pyramidal XY3 molecules described in the Eckart frame: Theory and application to NH3
|
Yurchenko, Sergei N.
|
|
2005
|
|
2-3 |
p. 359-378
|
artikel
|
| 39 |
Saccharin: a combined experimental and computational thermochemical investigation of a sweetener and sulfonamide
|
Agostinha, M.
|
|
2005
|
|
2-3 |
p. 221-228
|
artikel
|
| 40 |
Sequential updating algorithms for grand canonical Monte Carlo simulations
|
Ren, Ruichao
|
|
2007
|
|
2-3 |
p. 231-238
|
artikel
|
| 41 |
Spin-orbit coupling in biradicals. 5.Zero-field splitting in triplet dimethylnitrenium, dimethylphosphenium and dimethylarsenium cations
|
Havlas, Zdenek
|
|
2005
|
|
2-3 |
p. 407-411
|
artikel
|
| 42 |
Symmetry and density functionals
|
Wales, David J.
|
|
2005
|
|
2-3 |
p. 269-271
|
artikel
|
| 43 |
The structure of the gas-phase tyrosine-glycine-glycine tripeptide
|
Toroz, D.
|
|
2007
|
|
2-3 |
p. 209-220
|
artikel
|
| 44 |
Third Foundations of Molecular Modeling and Simulation Conference FOMMS 2006
|
McCabe, C.
|
|
2007
|
|
2-3 |
p. 137
|
artikel
|
| 45 |
Two-photon vibronic spectroscopy of allene at 7.0-10.5 eV: experiment and theory
|
Shieh, Jau-Chin
|
|
2005
|
|
2-3 |
p. 229-248
|
artikel
|
| 46 |
Water, proton, and ion transport: from nanotubes to proteins
|
Hummer, Gerhard
|
|
2007
|
|
2-3 |
p. 201-207
|
artikel
|
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