| nr |
titel |
auteur |
tijdschrift |
jaar |
jaarg. |
afl. |
pagina('s) |
type |
| 1 |
Ab initio dynamics of the He + H+2 → HeH+ +H reaction: a new potential energy surface and quantum mechanical cross-sections
|
PALMIERI, P.
|
|
2000
|
|
21 |
p. 1835-1849
|
artikel
|
| 2 |
A density functional study of plutonyl trifluoroacetone complexes in the gas phase and in solution
|
GAGLIARDI, LAURA
|
|
2000
|
|
21 |
p. 1803-1809
|
artikel
|
| 3 |
A graphical scheme for addressing determinants in large configuration interaction treatments
|
SARMA, C.R.
|
|
2000
|
|
21 |
p. 1851-1856
|
artikel
|
| 4 |
Analyses of the semi-classical wavepacket approach to chemical reactions: the F + H2 → HF + H reaction
|
MARKOVIC, NIKOLA
|
|
2000
|
|
21 |
p. 1771-1781
|
artikel
|
| 5 |
Anatomy of relativistic energy corrections in light molecular systems
|
TARCZAY, GYORGY
|
|
2001
|
|
21 |
p. 1769-1794
|
artikel
|
| 6 |
Anharmonic resonance interactions in the bending manifold associated with ν3 in 13C2D2 studied by high—resolution infrared and Raman spectroscopy
|
BERMEJO, D.
|
|
2003
|
|
21 |
p. 3203-3212
|
artikel
|
| 7 |
Application of a time-dependent Hartree approach on several surfaces to the vibrational predissociation of Ne2I2
|
CARMONA-NOVILLO, E.
|
|
2000
|
|
21 |
p. 1783-1791
|
artikel
|
| 8 |
A study of the adsorption of the amphiphilic penicillins cloxacillin and dicloxacillin onto human serum albumin using surface tension isotherms
|
BARBOSA, SILVIA
|
|
2002
|
|
21 |
p. 3367-3374
|
artikel
|
| 9 |
Collective hyperspherical coordinates for polyatomic molecules and clusters
|
AQUILANTI, VINCENZO
|
|
2000
|
|
21 |
p. 1763-1770
|
artikel
|
| 10 |
Comment
|
Larsson, J. A.
|
|
2002
|
|
21 |
p. 3475-3477
|
artikel
|
| 11 |
Computational studies of the halooxyhalocarbenes XOCX (X = F, Cl)
|
McDOWELL, SEAN A. C.
|
|
2002
|
|
21 |
p. 3345-3347
|
artikel
|
| 12 |
Configurational temperature thermostat for fluids undergoing shear flow: application to liquid chlorine
|
DELHOMMELLE, JEROME
|
|
2001
|
|
21 |
p. 1825-1829
|
artikel
|
| 13 |
Coupling by charge transfer: role in bond stabilization for open-shell systems and ionic molecules and in harpooning and proton attachment processes
|
PIRANI, F.
|
|
2000
|
|
21 |
p. 1749-1762
|
artikel
|
| 14 |
Critical analysis of the Colle-Salvetti model for electron correlation in closed shell systems: pair correlations
|
CARATZOULAS, S.
|
|
2000
|
|
21 |
p. 1811-1821
|
artikel
|
| 15 |
Density field theory for a fluid interacting with the Yukawa potential. Role of the ideal entropy
|
DI CAPRIO, D.
|
|
2003
|
|
21 |
p. 3197-3202
|
artikel
|
| 16 |
Dielectric behaviour of propylene glycol-water mixtures studied by time domain reflectometry
|
SENGWA, R.J.
|
|
2001
|
|
21 |
p. 1805-1812
|
artikel
|
| 17 |
Dielectric polarization: a problem in the physics of an open system
|
BADER, R.F. W.
|
|
2002
|
|
21 |
p. 3333-3344
|
artikel
|
| 18 |
Dynamics of diatomic molecules confined in a chemical trap II. Nuclear magnetic resonance experiments on CO in solid C60
|
TOMASELLI, M.
|
|
2003
|
|
21 |
p. 3133-3158
|
artikel
|
| 19 |
Editorial Board
|
|
|
2001
|
|
21 |
p. 1
|
artikel
|
| 20 |
Editorial Board
|
|
|
2002
|
|
21 |
p. 1
|
artikel
|
| 21 |
Editorial Board
|
|
|
2003
|
|
21 |
p. 1
|
artikel
|
| 22 |
Entropy driven demixing in binary mixtures of hard convex bodies: influence of molecular geometry
|
PERERA, AURELIEN
|
|
2002
|
|
21 |
p. 3409-3419
|
artikel
|
| 23 |
Exact calculation, using angular momentum, of combined Zeeman and quadrupolar interactions in NMR
|
BAIN, ALEX D.
|
|
2003
|
|
21 |
p. 3163-3175
|
artikel
|
| 24 |
Grand canonical Monte Carlo simulations of phase equilibria of pure silicon tetrachloride and its binary mixture with carbon dioxide
|
SULEIMENOV, O.M.
|
|
2003
|
|
21 |
p. 3213-3221
|
artikel
|
| 25 |
Grand Equilibrium: vapour-liquid equilibria by a new molecular simulation method
|
VRABEC, JADRAN
|
|
2002
|
|
21 |
p. 3375-3383
|
artikel
|
| 26 |
Improved convergence of the 'atoms in molecules' multipole expansion of electrostatic interaction
|
JOUBERT, L.
|
|
2002
|
|
21 |
p. 3357-3365
|
artikel
|
| 27 |
Interaction of the uracil dipole-bound electron with noble gas atoms
|
HALL, CAITLIN S.
|
|
2002
|
|
21 |
p. 3469-3473
|
artikel
|
| 28 |
Introduction to the TMR Network: potential energy surfaces for molecular spectroscopy and dynamics
|
PALMIERI, PAOLO
|
|
2000
|
|
21 |
p. 1673-1675
|
artikel
|
| 29 |
Microscopic dynamics in water and ionic aqueous solutions: velocity cross-correlations
|
VERDAGUER, A.
|
|
2002
|
|
21 |
p. 3401-3408
|
artikel
|
| 30 |
Molecular dynamics simulations of ubiquinone; a survey over torsional potentials and hydrogen bonds
|
NILSSON, J.ARVID
|
|
2001
|
|
21 |
p. 1795-1804
|
artikel
|
| 31 |
Molecular relaxation in the molten nitrate/platinum electrode interfacial region
|
ALIEV, A.R.
|
|
2002
|
|
21 |
p. 3385-3388
|
artikel
|
| 32 |
Molten salts near a charged surface: integral equation approximation for a model of KCl
|
BOOTH, MICHAEL J.
|
|
2001
|
|
21 |
p. 1817-1824
|
artikel
|
| 33 |
Nuclear spin relaxation and magnetic shielding tensors of atoms constituting cyanogen bromide molecule
|
MOLCHANOV, SERGEY
|
|
2002
|
|
21 |
p. 3349-3355
|
artikel
|
| 34 |
Numerical techniques for the evaluation of non-adiabatic interactions and the generation of quasi-diabatic potential energy surfaces using configuration interaction methods
|
MITRUSHENKOV, ALEXANDER O.
|
|
2000
|
|
21 |
p. 1677-1690
|
artikel
|
| 35 |
On the use of MP2 theory for electron molecules correlation in atoms and molecules
|
WILSON, S.
|
|
2001
|
|
21 |
p. 1813-1816
|
artikel
|
| 36 |
Rotational viscosity of uniaxial molecules
|
DELHOMMELLE, JEROME
|
|
2002
|
|
21 |
p. 3479-3482
|
artikel
|
| 37 |
Sampling along reaction coordinates with the Wang-Landau method
|
CALVO, F.
|
|
2002
|
|
21 |
p. 3421-3427
|
artikel
|
| 38 |
Self-consistent equations of state for hard body mixtures
|
BOUBLIK, TOMAS˘
|
|
2002
|
|
21 |
p. 3443-3449
|
artikel
|
| 39 |
Spin-orbit matrix elements for internally contracted multireference configuration interaction wavefunctions
|
BERNING, ANDREAS
|
|
2000
|
|
21 |
p. 1823-1833
|
artikel
|
| 40 |
Structure—property relationships and momentum space quantities: Hammett σ—constants
|
AMAT, LLUIS
|
|
2003
|
|
21 |
p. 3159-3162
|
artikel
|
| 41 |
Summation methods of Coulomb interactions in computer simulations of a system with one—dimensional periodic boundary conditions
|
BRODKA, A.
|
|
2003
|
|
21 |
p. 3177-3180
|
artikel
|
| 42 |
The ammonia dimer equilibrium dissociation energy: convergence to the basis set limit at the correlated level
|
STÅLRING, JONNA
|
|
2002
|
|
21 |
p. 3389-3399
|
artikel
|
| 43 |
The collapsing bubble in a liquid by molecular dynamics simulations
|
XIAO, C.
|
|
2002
|
|
21 |
p. 3451-3468
|
artikel
|
| 44 |
The energetics of naphthalene derivatives. II. The isomeric 1— and 2—naphthyl acetates
|
VEREVKIN, SERGEY P.
|
|
2003
|
|
21 |
p. 3231-3237
|
artikel
|
| 45 |
The extrapolation of phase equilibrium curves of mixtures in the isobaric—isothermal Gibbs ensemble
|
KRISTOF, TAMAS
|
|
2002
|
|
21 |
p. 3429-3441
|
artikel
|
| 46 |
The ion-molecule reaction O+ (4S) + N2(X1Σ+) → NO+ (X1Σ +, v') + N(4S) and the predissociation of the A2Σ+ and B2Π states of N2O+
|
CHAMBAUD, G.
|
|
2000
|
|
21 |
p. 1793-1802
|
artikel
|
| 47 |
Thermal diffusion in binary mixtures containing molecular gases. III. The temperature dependence of αT
|
McCOURT, FREDERICK R. W.
|
|
2003
|
|
21 |
p. 3223-3229
|
artikel
|
| 48 |
Thermodynamics of self-assembly of sodium octanoate: comparison with a fully fluorinated counterpart
|
GONZALEZ-PEREZ, ALFREDO
|
|
2003
|
|
21 |
p. 3185-3195
|
artikel
|
| 49 |
Vibrational-rotational energy transfer in H2-H2 collisions: III. Ortho-ortho collisions
|
ZENEVICH, VLADIMIR A.
|
|
2000
|
|
21 |
p. 1691-1695
|
artikel
|
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