| nr |
titel |
auteur |
tijdschrift |
jaar |
jaarg. |
afl. |
pagina('s) |
type |
| 1 |
Ab initio calculations on the ground and excited states of InI
|
ZOU, WENLI
|
|
2003
|
|
19 |
p. 2963-2968
|
artikel
|
| 2 |
A model for viscosity coefficients of gases with potentials differing in form
|
RIO, FERNANDO DEL
|
|
2003
|
|
19 |
p. 2997-3007
|
artikel
|
| 3 |
An algebraic approach to the study of the vibrational spectra of HCN
|
Sarkar, Nirmal Kumar
|
|
2006
|
|
19 |
p. 3051-3055
|
artikel
|
| 4 |
Application of computer assisted combinatorial chemistry in antivirial, antimalarial and anticancer agents design
|
BURELLO, E.
|
|
2002
|
|
19 |
p. 3187-3198
|
artikel
|
| 5 |
A theoretical study of the solvent shift to the [image omitted] transition in formaldehyde with an effective discrete quantum chemical solvent model including non-electrostatic perturbation
|
Ohrn, Anders
|
|
2006
|
|
19 |
p. 3087-3099
|
artikel
|
| 6 |
Can we understand (and model) aqueous solutions without any long range electrostatic interactions?
|
NEZBEDA, IVO
|
|
2001
|
|
19 |
p. 1631-1639
|
artikel
|
| 7 |
Cavity-bias sampling in reaction ensemble Monte Carlo simulations
|
Brennan, J. K.
|
|
2005
|
|
19 |
p. 2647-2654
|
artikel
|
| 8 |
Characterization of aromatic-thiol π-type hydrogen bonding and phenylalanine-cysteine side chain interactions through ab initio calculations and protein database analyses
|
DUAN, GUILIN
|
|
2001
|
|
19 |
p. 1689-1699
|
artikel
|
| 9 |
Chemical potential of electrolytes adsorbed in porous media with charged obstacles: application of the continuum replica methodology
|
HRIBAR, B.
|
|
2002
|
|
19 |
p. 3093-3103
|
artikel
|
| 10 |
Configurational effects of templating on the adsorption isotherms of templated porous materials
|
ZHANG, LINGHUI
|
|
2000
|
|
19 |
p. 1521-1527
|
artikel
|
| 11 |
Configuration interaction calculations on beryllium molecular ion in cylindrical harmonic confining potential
|
Lo, John M. H.
|
|
2005
|
|
19 |
p. 2599-2612
|
artikel
|
| 12 |
Correlation of dielectric properties, Raman spectra and calorimetric measurements of β-cyclodextrin-polyiodide complexes (β-cyclodextrin)2·BaI7·11H2O and (β-cyclodextrin)2·CdI7·15H2O
|
Charalampopoulos, V. G.
|
|
2005
|
|
19 |
p. 2621-2631
|
artikel
|
| 13 |
Derivation of the rovibrational Hamiltonian based on the tensor form: a new approach to generalized internal coordinates depending on the external parameters
|
Ebrahimi, H.
|
|
2008
|
|
19 |
p. 2263-2269
|
artikel
|
| 14 |
Diblock copolymer S15E63-surfactant interactions: a compressibility characterization
|
Barbosa, Silvia
|
|
2005
|
|
19 |
p. 2699-2706
|
artikel
|
| 15 |
Dielectric properties and the ferroelectric transition of the Stockmayer-fluid via computer simulation
|
Bartke, Jorg
|
|
2006
|
|
19 |
p. 3057-3068
|
artikel
|
| 16 |
Direct ab initio dynamics calculations of the reaction rate for the hydrogen abstraction reaction of NCO with CH4 and C2H6
|
Pan, Ya-Ru
|
|
2008
|
|
19 |
p. 2255-2261
|
artikel
|
| 17 |
Editorial Board
|
|
|
2003
|
|
19 |
p. 1
|
artikel
|
| 18 |
Editorial Board
|
|
|
2001
|
|
19 |
p. 1
|
artikel
|
| 19 |
Editorial Board
|
|
|
2002
|
|
19 |
p. 1
|
artikel
|
| 20 |
Effect of gas adsorption on momentum accommodation coefficients in microgas flows using molecular dynamic simulations
|
Sun, Jun
|
|
2008
|
|
19 |
p. 2325-2332
|
artikel
|
| 21 |
Effect of short and long range forces on the structure of water. II. Orientational ordering and the dielectric constant
|
KOLAFA, JIRI
|
|
2000
|
|
19 |
p. 1505-1520
|
artikel
|
| 22 |
Effect of the deletion of the C region on the structure and hydration of insulin-like growth factor 1: a molecular dynamics investigation
|
DEGREVE, LEO
|
|
2002
|
|
19 |
p. 3111-3122
|
artikel
|
| 23 |
Effects of solute-solvent and solvent-solvent attractive interactions on solute diffusion
|
YAMAGUCHI, T.
|
|
2000
|
|
19 |
p. 1553-1563
|
artikel
|
| 24 |
Electronic and magnetic properties of graphene nanoribbons
|
Owens, F. J.
|
|
2006
|
|
19 |
p. 3107-3109
|
artikel
|
| 25 |
Electronic structure and molecular spectroscopic constants of ScN and ScP investigated by several quantum chemistry methods
|
DAOUDI, ABDELALI
|
|
2003
|
|
19 |
p. 2929-2951
|
artikel
|
| 26 |
Electrostatic potential in cylindrical dielectric media using the image charge method
|
Cui, S. T.
|
|
2006
|
|
19 |
p. 2993-3001
|
artikel
|
| 27 |
Enhanced near-neighbour aggregation of dichloro- and trichloromethane in liquid methane solution from molecular dynamics simulation of radial site-site distribution functions: a simple predictor of solute-solvent compatibility
|
Rothschild, WG
|
|
2006
|
|
19 |
p. 3129-3136
|
artikel
|
| 28 |
Equation of state for a coarse-grained DPPC monolayer at the air/water interface
|
Adhangale, Parag S.
|
|
2006
|
|
19 |
p. 3011-3019
|
artikel
|
| 29 |
Excess permittivity behaviour of some mixtures n-alcohol + alkane: an interpretation of the underlying molecular mechanism
|
Iglesias, T. P.
|
|
2005
|
|
19 |
p. 2639-2646
|
artikel
|
| 30 |
Excitation wavelength dependence and magnetic field effect on aerosol particle formation from a gaseous mixture of carbon disulphide and glyoxal
|
Morita, Hiroshi
|
|
2006
|
|
19 |
p. 3003-3009
|
artikel
|
| 31 |
Extended Forster theory of donor-donor energy migration in bifluorophoric macromolecules. Part I. A new approach to quantitative analyses of the time-resolved fluorescence anisotropy
|
EDMAN, PETER
|
|
2000
|
|
19 |
p. 1529-1537
|
artikel
|
| 32 |
Finite size scaling for critical parameters of simple diatomic molecules
|
SHI, QICUN
|
|
2000
|
|
19 |
p. 1485-1493
|
artikel
|
| 33 |
Formation and microstructure of carbon encapsulated superparamagnetic Co nanoparticles
|
SUN, XIANG-CHENG
|
|
2002
|
|
19 |
p. 3147-3150
|
artikel
|
| 34 |
Fractal dimension of zeolite catalysts
|
TORRENS, FRANCISCO
|
|
2002
|
|
19 |
p. 3105-3109
|
artikel
|
| 35 |
From realistic to primitive models: a primitive model of methanol
|
VLCCEK, LUKAS˘C
|
|
2003
|
|
19 |
p. 2987-2996
|
artikel
|
| 36 |
Generalized isobaric-isothermal ensemble: application to capillary condensation and cavitation in heterogeneous nanopores
|
Puibasset, J.
|
|
2006
|
|
19 |
p. 3021-3032
|
artikel
|
| 37 |
Graph-theoretical parameters for π-MO calculation of phenols from DFT-calculated energies: application to charge-transfer complexes
|
Tiwary, Amit S.
|
|
2008
|
|
19 |
p. 2271-2276
|
artikel
|
| 38 |
Heat capacity of square-well fluids of variable width
|
LARGO, J.
|
|
2003
|
|
19 |
p. 2981-2986
|
artikel
|
| 39 |
1H NMR study of dipolar coupling between host and guest molecules in bis-thiourea N-methylpyridinium iodide and its deuterated analogues
|
Kozak, A.
|
|
2006
|
|
19 |
p. 3119-3128
|
artikel
|
| 40 |
Hydrophilic and hydrophobic adsorption on Y zeolites
|
HALASZ, ISTVAN
|
|
2002
|
|
19 |
p. 3123-3132
|
artikel
|
| 41 |
Inter- and intramolecular hydrogen bond in liquid polymers: a Fourier transform infrared response
|
CRUPI, V.
|
|
2000
|
|
19 |
p. 1589-1594
|
artikel
|
| 42 |
Light scattering by DNA structure due to phase transition
|
Yilmaz, Suleyman
|
|
2005
|
|
19 |
p. 2633-2637
|
artikel
|
| 43 |
Measurement of longitudinal relaxation times in crowded 1H NMR spectra using one- and two-dimensional maximum quantum (MAXY) NMR spectroscopy
|
LIU, MAILI
|
|
2001
|
|
19 |
p. 1701-1707
|
artikel
|
| 44 |
Microstructure characterization and magnetic properties of nanomaterials
|
SUN, XIANG-CHENG
|
|
2002
|
|
19 |
p. 3059-3063
|
artikel
|
| 45 |
Microstructure of epitaxial superconductive YBa2Cu3O7 thin films prepared at different deposition rates
|
PAN, H.Y.
|
|
2002
|
|
19 |
p. 3049-3054
|
artikel
|
| 46 |
Mobility of water in NaCl and brain heart infusion (BHI) solutions as studied by 17O NMR
|
VITTADINI, ELENA
|
|
2001
|
|
19 |
p. 1641-1651
|
artikel
|
| 47 |
Molecular dynamics in concentrated sugar solutions and glasses: an NMR field cycling study
|
HILLS, B.P.
|
|
2001
|
|
19 |
p. 1679-1687
|
artikel
|
| 48 |
Molecular dynamics simulation of pervaporation in zeolite membranes
|
Jia, W.
|
|
2006
|
|
19 |
p. 3033-3043
|
artikel
|
| 49 |
Molecular selection of MoOx species during migration on Al2O3 and zeolites Y and ZSM-5
|
MOSQUEIRA, LOURDES
|
|
2002
|
|
19 |
p. 3055-3057
|
artikel
|
| 50 |
Mossbauer study of supported Pt—Sn
|
NAVA, NOEL
|
|
2002
|
|
19 |
p. 3173-3175
|
artikel
|
| 51 |
Non-equilibrium Brownian motion of droplets under a temperature gradient
|
MAYORGA, M.
|
|
2002
|
|
19 |
p. 3155-3159
|
artikel
|
| 52 |
14N pulsed nuclear quadrupole resonance. 1. Nutation experiments in the case of an axially symmetric electric field gradient tensor
|
Cordier, B.
|
|
2005
|
|
19 |
p. 2593-2598
|
artikel
|
| 53 |
Numerical integration of projective Hamiltonian dynamics
|
Melchionna, Simone
|
|
2006
|
|
19 |
p. 3045-3049
|
artikel
|
| 54 |
Numerical study of nanoscale lubrication and friction at solid interfaces
|
KAWAGUCHI, TAKAAKI
|
|
2002
|
|
19 |
p. 3161-3166
|
artikel
|
| 55 |
On the calculation of the spectrum of large Huckel matrices, representing carbon nanotubes, using fast Hadamard and symplectic transforms
|
Collado, J. R. Alvarez
|
|
2006
|
|
19 |
p. 3111-3117
|
artikel
|
| 56 |
Overtone spectrum and the Fermi resonance of the SiH chromophore in SiHCI3
|
DING, YUN
|
|
2001
|
|
19 |
p. 1669-1678
|
artikel
|
| 57 |
Parameterization of a potential function for the Ca2+ -Ne and Ca2+ -N2 interactions using high-level ab initio data
|
GREY, T.J.
|
|
2000
|
|
19 |
p. 1565-1573
|
artikel
|
| 58 |
Penalty functions for combining coupled-cluster and perturbation amplitudes in local correlation methods with optimized orbitals
|
Lawler, Keith V.
|
|
2008
|
|
19 |
p. 2309-2324
|
artikel
|
| 59 |
Permittivity of diluted pentanol as a function of temperature
|
DARUICH, Y.
|
|
2000
|
|
19 |
p. 1539-1543
|
artikel
|
| 60 |
Phase diagrams and capillarity condensation of methane confined in single- and multi-layer nanotubes
|
Ortiz, V.
|
|
2005
|
|
19 |
p. 2587-2592
|
artikel
|
| 61 |
Photoacoustic investigation of the effective diffusivity of two-layer semiconductors
|
MEDINA, J.
|
|
2002
|
|
19 |
p. 3133-3138
|
artikel
|
| 62 |
Pore matrices prepared at supercritical temperature by computer simulations: matrix characterization and studies of diffusion coefficients of adsorbed fluids
|
RIVERA, MARGARITA
|
|
2003
|
|
19 |
p. 2953-2962
|
artikel
|
| 63 |
Quantum Monte Carlo studies on small molecules
|
Galek, Peter T. A.
|
|
2006
|
|
19 |
p. 3069-3085
|
artikel
|
| 64 |
Re-examination of the NDDO approximation and introduction of a new model beyond it
|
TU, YAOQUAN
|
|
2003
|
|
19 |
p. 3009-3015
|
artikel
|
| 65 |
Rotational constants of malonaldehyde and isotopic species derived from ab initio results
|
Meyer, Rolf
|
|
2005
|
|
19 |
p. 2687-2698
|
artikel
|
| 66 |
Rotational spectra of the Kr-H2O van der Waals complex
|
VAN WIJNGAARDEN, JENNIFER
|
|
2000
|
|
19 |
p. 1575-1588
|
artikel
|
| 67 |
Size distribution of atomic clusters in a model of strained submonolayer
|
TOKAR, V.I.
|
|
2002
|
|
19 |
p. 3151-3154
|
artikel
|
| 68 |
Specificity in the statics and dynamics of surface-confined ions
|
LYKLEMA, J.
|
|
2002
|
|
19 |
p. 3177-3185
|
artikel
|
| 69 |
Spectroscopic nuclear quadrupole moments
|
PYYKKO, PEKKA
|
|
2001
|
|
19 |
p. 1617-1629
|
artikel
|
| 70 |
Structural and energetic properties of α-amino acids: a first principles density functional study
|
Kishor, Shyam
|
|
2008
|
|
19 |
p. 2289-2300
|
artikel
|
| 71 |
Structures, vibrational spectra, and relative energetics of FC(O)ONO and FC(O)NO2 isomers at DFT and ab initio levels
|
Lesar, A.
|
|
2008
|
|
19 |
p. 2301-2308
|
artikel
|
| 72 |
Targeted adenoviral vectors
|
DOUGLAS, JOANNE T.
|
|
2002
|
|
19 |
p. 3075-3091
|
artikel
|
| 73 |
The compression of polymer brushes under shear: the friction coefficient as a function of compression, shear rate and the properties of the solvent
|
Goujon, F.
|
|
2005
|
|
19 |
p. 2675-2285
|
artikel
|
| 74 |
The cracking of n-heptane in the gas phase state and in the HZSM-5 zeolite: a quantum molecular dynamics study
|
ZARAGOZA, I.P.
|
|
2002
|
|
19 |
p. 3139-3145
|
artikel
|
| 75 |
The effects of interaction range, porosity and molecular association on the phase equilibrium of a fluid confined in a disordered porous media
|
Kumar, A. Naresh
|
|
2008
|
|
19 |
p. 2277-2288
|
artikel
|
| 76 |
The infrared spectrum of 12C2HD: the stretching-bending combination bands in the 1800-4700 cm-1 region
|
Fusina, Luciano
|
|
2005
|
|
19 |
p. 2613-2620
|
artikel
|
| 77 |
The microwave spectrum and quadrupole coupling in tricarbonyl(methylcyclopentadienyl) manganese
|
INDRIS, OLIVER
|
|
2000
|
|
19 |
p. 1495-1504
|
artikel
|
| 78 |
The molecular structure and intermolecular interactions of 1,3:2,4-dibenzylidene-D-sorbitol
|
WILDER, ELIZABETH A.
|
|
2003
|
|
19 |
p. 3017-3027
|
artikel
|
| 79 |
Theoretical and experimental study of quadrupolar echoes for half-integer spins in static solid-state NMR
|
BODART, PHILIPPE R.
|
|
2000
|
|
19 |
p. 1545-1551
|
artikel
|
| 80 |
Theory and simulation of electrolyte mixtures
|
LEE, B.HRIBAR
|
|
2003
|
|
19 |
p. 2969-2980
|
artikel
|
| 81 |
The surface chemistry of hydrocarbon fragments on transition metals: towards understanding catalytic processes
|
ZAERA, FRANCISCO
|
|
2002
|
|
19 |
p. 3065-3073
|
artikel
|
| 82 |
Torsional tunneling splittings in the v4 = 1 excited torsional state of Si2H6: analysis of hot bands accompanying fundamental transitions in the high resolution infrared spectrum
|
Lattanzi, F.
|
|
2005
|
|
19 |
p. 2655-2663
|
artikel
|
| 83 |
Trapping excess electrons in molecular charge pockets on surfaces
|
Jalbout, A. F.
|
|
2006
|
|
19 |
p. 3101-3106
|
artikel
|
| 84 |
Two-dimensional exchange nuclear quadrupole resonance spectroscopy of molecular crystals
|
SINYAVSKY, N.
|
|
2001
|
|
19 |
p. 1653-1667
|
artikel
|
| 85 |
Wave scattering effects in elastic percolation models
|
DEL VALLE-GARCIA, RAUL
|
|
2002
|
|
19 |
p. 3167-3172
|
artikel
|
| 86 |
Wiener and Hosoya indices of reciprocal graphs
|
Mandal, B.
|
|
2005
|
|
19 |
p. 2665-2674
|
artikel
|
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