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 |