| nr |
titel |
auteur |
tijdschrift |
jaar |
jaarg. |
afl. |
pagina('s) |
type |
| 1 |
Ab initio prediction of the infrared absorption spectrum of the C2Br radical
|
Tarroni, Riccardo
|
|
2006
|
|
18 |
p. 2821-2828
|
artikel
|
| 2 |
A complete product operator theory for IS (I = ½, S = 1) spin system and application to DEPT-HMQC NMR experiment
|
Gencten, A.
|
|
2006
|
|
18 |
p. 2983-2989
|
artikel
|
| 3 |
Adsorption of model charged proteins on charged surfaces with grafted polymers
|
CARIGNANO, M.A.
|
|
2002
|
|
18 |
p. 2993-3003
|
artikel
|
| 4 |
A globally accurate theory for a class of binary mixture models
|
DICKMAN, ADRIANA G.
|
|
2002
|
|
18 |
p. 3021-3028
|
artikel
|
| 5 |
A molecular-based theory for the thermodynamic properties of water
|
NEZBEDA, IVO
|
|
2001
|
|
18 |
p. 1595-1606
|
artikel
|
| 6 |
A molecular dynamics simulation: the effect of finite size on the thermal conductivity in a single crystal silicon
|
tang, Qiheng
|
|
2004
|
|
18 |
p. 1959-1964
|
artikel
|
| 7 |
Analytical model of equation of state for polydisperse fluid of adhesive spherical particles
|
GINOZA, MITSUAKI
|
|
2001
|
|
18 |
p. 1613-1616
|
artikel
|
| 8 |
An analytical molecular orbital approach in tetrathiafulvalene tetracyanoquinodimethane (TTF-TCNQ)
|
Tada, Tomofumi
|
|
2004
|
|
18 |
p. 1891-1901
|
artikel
|
| 9 |
Anharmonic effects of periodic molecular systems in the vibron model approximation
|
LEMUS, R.
|
|
2003
|
|
18 |
p. 2795-2814
|
artikel
|
| 10 |
Application of the Floquet theory to multiple quantum NMR of dipolar-coupled multi-spin systems under magic angle spinning
|
FILIP, CLAUDIU
|
|
2001
|
|
18 |
p. 1575-1587
|
artikel
|
| 11 |
Applied Statistical Physics Molecular Engineering Conference
|
LOZADA-CASSOU, MARCELO
|
|
2002
|
|
18 |
p. 2909
|
artikel
|
| 12 |
Assessment of higher order correlation effects with the help of Moller-Plesset perturbation theory up to sixth order
|
He, Yuan
|
|
2000
|
|
18 |
p. 1415-1432
|
artikel
|
| 13 |
Benzanilide: on the crossroads of calorimetry, computations and concepts
|
Matos, M. A. R.
|
|
2006
|
|
18 |
p. 2855-2860
|
artikel
|
| 14 |
Calculation of spectroscopic parameters and vibrational overtones of methanol
|
HANNINEN, VESA
|
|
2003
|
|
18 |
p. 2907-2916
|
artikel
|
| 15 |
Carbon monoxide adsorption on alkali and proton-exchanged chabazite: an ab-initio periodic study using the CRYSTAL code
|
Ugliengo, P.
|
|
2005
|
|
18 |
p. 2559-2571
|
artikel
|
| 16 |
Car—Parrinello study of Ziegler—Natta heterogeneous catalysis: stability and destabilization problems of the active site models
|
BOERO, MAURO
|
|
2002
|
|
18 |
p. 2935-2940
|
artikel
|
| 17 |
Charge ordered oxygen ions and bi- and tri-Mn polarons in La0.5Ca0.5MnO3
|
Patterson, C. H.
|
|
2005
|
|
18 |
p. 2507-2512
|
artikel
|
| 18 |
Complexation in dense gases: concentrations of argon monomers, dimers and trimers
|
DARDI, PETER S.
|
|
2003
|
|
18 |
p. 2815-2840
|
artikel
|
| 19 |
Computational aspects of a local-MP2 treatment of electron correlation in periodic systems: SiC vs BeS
|
Pisani, C.
|
|
2005
|
|
18 |
p. 2527-2536
|
artikel
|
| 20 |
Computer simulations of strongly interacting dipolar systems: performance of a truncated Ewald sum
|
Moreno-Razo, Jose A.
|
|
2006
|
|
18 |
p. 2841-2854
|
artikel
|
| 21 |
Conformational and dielectric analysis of hydrogen bonded polar binary mixtures of methyl benzoate with N-methylaniline
|
CHITRA, M.
|
|
2001
|
|
18 |
p. 1569-1573
|
artikel
|
| 22 |
Constrained reaction coordinate dynamics for systems with constraints
|
COLUZZA, IVAN
|
|
2003
|
|
18 |
p. 2885-2894
|
artikel
|
| 23 |
Coriolis interaction in the local mode (n100;F2) combination states of GeH4
|
Wang, Xiang-Huai
|
|
2000
|
|
18 |
p. 1409-1413
|
artikel
|
| 24 |
Critical compressibility factors for chain molecules
|
Lue, L.
|
|
2000
|
|
18 |
p. 1473-1477
|
artikel
|
| 25 |
Dependence of permittivity of diluted octanol on temperature
|
DARUICH, Y.
|
|
2001
|
|
18 |
p. 1607-1611
|
artikel
|
| 26 |
Deviations from hydrodynamics on the nanoscale
|
KINCAID, JOHN M.
|
|
2002
|
|
18 |
p. 3005-3010
|
artikel
|
| 27 |
Dielectric studies of alkyl acrylates with primary alcohols using time domain reflectometry
|
Dharmalingam, K.
|
|
2006
|
|
18 |
p. 2835-2840
|
artikel
|
| 28 |
Dipole-induced-dipole polarizabilities of symmetric clusters
|
Domene, C.
|
|
2000
|
|
18 |
p. 1391-1407
|
artikel
|
| 29 |
Direct molecular-level Monte Carlo simulation of Joule—Thomson processes
|
LISAL, MARTIN
|
|
2003
|
|
18 |
p. 2875-2884
|
artikel
|
| 30 |
Dynamic properties, scaling and related freezing criteria of two- and three-dimensional colloidal dispersions
|
NAGELE, GERHARD
|
|
2002
|
|
18 |
p. 2921-2933
|
artikel
|
| 31 |
Editorial Board
|
|
|
2002
|
|
18 |
p. 1
|
artikel
|
| 32 |
Editorial Board
|
|
|
2003
|
|
18 |
p. 1
|
artikel
|
| 33 |
Editorial Board
|
|
|
2001
|
|
18 |
p. 1
|
artikel
|
| 34 |
Electronic spectrum of the hydrocarbon cation [image omitted]
|
Kim, E.
|
|
2006
|
|
18 |
p. 2885-2890
|
artikel
|
| 35 |
Electrophoretic mobility of model colloids and overcharging: theory and experiment
|
QUESADA-PEREZ, M.
|
|
2002
|
|
18 |
p. 3029-3039
|
artikel
|
| 36 |
Entropy and enthalpy calculations from perturbation and integration thermodynamics methods using molecular dynamics simulations: applications to the calculation of hydration and association thermodynamic properties
|
Ghoufi, Aziz
|
|
2006
|
|
18 |
p. 2929-2943
|
artikel
|
| 37 |
Erratum
|
|
|
2004
|
|
18 |
p. 1983
|
artikel
|
| 38 |
Erratum
|
|
|
2006
|
|
18 |
p. 1
|
artikel
|
| 39 |
Excited state mediated collision induced Raman pumping
|
Grantier, D. R.
|
|
2000
|
|
18 |
p. 1441-1454
|
artikel
|
| 40 |
Feshbach resonances of the C3H- anion: laser autodetachment spectroscopy and ab initio calculations
|
Pino, T.
|
|
2004
|
|
18 |
p. 1881-1889
|
artikel
|
| 41 |
First principles study of d→d excitations in bulk NiO
|
Middlemiss, D. S.
|
|
2005
|
|
18 |
p. 2513-2525
|
artikel
|
| 42 |
Fluid in contact with semipermeable vesicle: second-order integral equation approach
|
Bryk, Pawel
|
|
2000
|
|
18 |
p. 1479-1483
|
artikel
|
| 43 |
Fluids confined by nanopatterned substrates of low symmetry
|
SACQUIN, SOPHIE
|
|
2002
|
|
18 |
p. 2971-2982
|
artikel
|
| 44 |
Gaussian basis sets of triple and quadruple zeta valence quality for correlated wave functions
|
Barbieri, P. L.
|
|
2006
|
|
18 |
p. 2945-2954
|
artikel
|
| 45 |
Gibbs ensemble simulation of nematic-isotropic coexistence in a liquid crystal mixture
|
Mills, Stuart J.
|
|
2000
|
|
18 |
p. 1379-1389
|
artikel
|
| 46 |
1H NMR investigation of the hetero-association of phenanthridine dyes with Daunomycin: effect of substitution of amino with azido groups in the dye chromophore
|
Veselkov, Dennis A.
|
|
2004
|
|
18 |
p. 1933-1942
|
artikel
|
| 47 |
Hydroxyl end groups influence in vibrational and transport properties in polymer/monomer solutions: the PEO/EG case
|
CRUPI, v.
|
|
2001
|
|
18 |
p. 1525-1533
|
artikel
|
| 48 |
Introduction
|
|
|
2005
|
|
18 |
p. 2459
|
artikel
|
| 49 |
Lattice sums and their derivatives for surface adlayers
|
Stone, Anthony J.
|
|
2005
|
|
18 |
p. 2477-2481
|
artikel
|
| 50 |
Linear dependence of the interaction energy on intramolecular distance for adsorbed or clustered diatomic molecules
|
Larin, A. V.
|
|
2000
|
|
18 |
p. 1433-1439
|
artikel
|
| 51 |
Mid-infrared spectrum of the weakly bound complex CO2-SO2
|
Osthoff, Hans D.
|
|
2006
|
|
18 |
p. 2861-2869
|
artikel
|
| 52 |
Models for polymers and biopolymers based on quantum mechanics
|
ALVAREZ-ESTRADA, RAMON F.
|
|
2002
|
|
18 |
p. 2957-2970
|
artikel
|
| 53 |
Molecular simulation of model liquid crystals in a strong aligning field
|
De Miguel, Enrique
|
|
2006
|
|
18 |
p. 2919-2927
|
artikel
|
| 54 |
Monte Carlo simulations of CO2-expanded acetonitrile
|
Houndonougbo, Y.
|
|
2006
|
|
18 |
p. 2955-2960
|
artikel
|
| 55 |
Multireference coupled electron-pair approximations to the multireference coupled cluster method. The MR-CEPA1 method
|
Ruttink, P. J. A.
|
|
2005
|
|
18 |
p. 2497-2506
|
artikel
|
| 56 |
Nonlinear electric properties of alkali metal halides
|
PLUTA, TADEUSZ
|
|
2001
|
|
18 |
p. 1535-1547
|
artikel
|
| 57 |
Nuclear spin relaxation in solution of paramagnetic complexes with large transient zero-field splitting
|
KRUK, DANUTA
|
|
2003
|
|
18 |
p. 2861-2874
|
artikel
|
| 58 |
On the solvation of L-aspartic acid
|
Paxton, A. T.
|
|
2004
|
|
18 |
p. 1981
|
artikel
|
| 59 |
Orientational behaviour of O2 molecules: interplay of van der Waals, quadrupole and magnetodipole interactions
|
KLYMENKO, V.E.
|
|
2003
|
|
18 |
p. 2855-2859
|
artikel
|
| 60 |
Oxygen atom transfer reactions in inorganic analogues of the active site of dimethyl sulfoxide reductase; a DFT and ONIOM (DFT:PM3) study
|
McNamara, Jonathan P.
|
|
2005
|
|
18 |
p. 2465-2475
|
artikel
|
| 61 |
Permeation of ions through a model biological channel: effect of periodic boundary conditions and cell size
|
YANG, YAN
|
|
2002
|
|
18 |
p. 3011-3019
|
artikel
|
| 62 |
Phase separation in mixtures of colloidal platelets and non-adsorbing polymer: a scaled particle treatment
|
ZHANG, SHU-DONG
|
|
2002
|
|
18 |
p. 3041-3048
|
artikel
|
| 63 |
Quantum mechanical calculation of the OH vibrational frequency in crystalline solids
|
Tosoni, S.
|
|
2005
|
|
18 |
p. 2549-2558
|
artikel
|
| 64 |
Regular approximated scalar relativistic correlated ab initio schemes: applications to rare gas dimers
|
Faas, S.
|
|
2000
|
|
18 |
p. 1467-1472
|
artikel
|
| 65 |
R-matrix theory of electron molecule scattering
|
Burke, P. G.
|
|
2005
|
|
18 |
p. 2537-2548
|
artikel
|
| 66 |
Screened electrostatic interactions between clay platelets
|
Rowan, D. G.
|
|
2000
|
|
18 |
p. 1369-1378
|
artikel
|
| 67 |
Singlet excitations and dipole polarizabilities of Li2, Li4 and Li8 clusters
|
Pecul, Magdalena
|
|
2000
|
|
18 |
p. 1455-1465
|
artikel
|
| 68 |
Site-site potential function and second virial coefficients for linear molecules
|
Meng, L.
|
|
2006
|
|
18 |
p. 2891-2899
|
artikel
|
| 69 |
Systematic discrepancy of theoretical predictions of NMR chemical shifts for chlorinated aromatic carbons using the GIAO DFT method
|
Gryff-Keller, Adam
|
|
2004
|
|
18 |
p. 1903-1908
|
artikel
|
| 70 |
Temperature effect in a montmorillonite clay at low hydration—microscopic simulation
|
Malikova, N.
|
|
2004
|
|
18 |
p. 1965-1977
|
artikel
|
| 71 |
The classical partition function of a bound three-particle cluster
|
DAHLER, JOHN S.
|
|
2001
|
|
18 |
p. 1563-1567
|
artikel
|
| 72 |
The energetics of naphthalene derivatives, III: phenylacetic acid and the isomeric 1- and 2-naphthylacetic acids
|
Roux, Maria Victoria
|
|
2004
|
|
18 |
p. 1909-1917
|
artikel
|
| 73 |
The FeH radical: rotational assignment of the a6A Δ(ν = 2) and b6II (ν = 1) levels
|
WILSON, CATHERINE
|
|
2001
|
|
18 |
p. 1549-1561
|
artikel
|
| 74 |
The increase of entropy upon release of a constraint in classical systems
|
Schlitter, J.
|
|
2006
|
|
18 |
p. 2829-2834
|
artikel
|
| 75 |
The influence of random changes in the adsorbing potential on phase transitions in a Lennard-Jones fluid confined to energetically heterogeneous slit-like pores
|
RESZKO-ZYGMUNT, JOANNA
|
|
2001
|
|
18 |
p. 1589-1594
|
artikel
|
| 76 |
The ν6, ν8 3ν4+ν12 infrared system of Si2H6 under high resolution: rotational and torsional analysis
|
LATTANZI, F.
|
|
2003
|
|
18 |
p. 2895-2906
|
artikel
|
| 77 |
Theory and simulations of rigid polyelectrolytes
|
DESERNO, MARKUS
|
|
2002
|
|
18 |
p. 2941-2956
|
artikel
|
| 78 |
The performance of hybrid density functionals in solid state chemistry: the case of BaTiO3
|
Cora, Furio
|
|
2005
|
|
18 |
p. 2483-2496
|
artikel
|
| 79 |
The reduction of hydrogen in the presence of bisulphate on platinum(111) electrodes
|
BLUM, L.
|
|
2002
|
|
18 |
p. 2911-2920
|
artikel
|
| 80 |
Thermodynamic and transport properties of simple fluids using lattice sums: bulk phases and liquid-vapour interface
|
LOPEZ-LEMUS, J.
|
|
2002
|
|
18 |
p. 2983-2992
|
artikel
|
| 81 |
Thermodynamic perturbation theory of the second order: Implementation for models with double-bonded sites
|
VLCEK, LUKAS
|
|
2003
|
|
18 |
p. 2921-2927
|
artikel
|
| 82 |
Thermodynamics of self-assembly of sodium octanoate: comparison with a fully fluorinated counterpart
|
Gonzalez-Perez, Alfredo
|
|
2004
|
|
18 |
p. 1979-1980
|
artikel
|
| 83 |
The vacuum ultraviolet absorption spectrum of diatomic calcium
|
NZOHABOMAYO, PIERRE
|
|
2003
|
|
18 |
p. 2917-2919
|
artikel
|
| 84 |
Towards a microscopic theory of wetting by ionic solutions. I. Surface properties of the semi-primitive model
|
Oleksy, Anna
|
|
2006
|
|
18 |
p. 2871-2883
|
artikel
|
| 85 |
Towards understanding the molecular internal rotations and vibrations and chemical reactions through the profiles of reactivity and selectivity indices: an ab initio SCF and DFT study
|
CHATTARAJ, PRATIM K.
|
|
2003
|
|
18 |
p. 2841-2853
|
artikel
|
| 86 |
Vibrational and diffusional dynamics of water in Mg50-A zeolites by spectroscopic investigation
|
Crupi, V.
|
|
2004
|
|
18 |
p. 1943-1957
|
artikel
|
| 87 |
Vibrational quantum interference in Raman-induced Kerr effect: momentum conservation
|
Tang, Jaw-Luen
|
|
2004
|
|
18 |
p. 1919-1931
|
artikel
|
| 88 |
Zwanzig model of multi-component mixtures of biaxial particles: y3 theory re-visited
|
Sokolova, E. P.
|
|
2006
|
|
18 |
p. 2901-2917
|
artikel
|
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