| nr |
titel |
auteur |
tijdschrift |
jaar |
jaarg. |
afl. |
pagina('s) |
type |
| 1 |
Ab initio computational studies on molecular conformation of N-methyl-glyphosate
|
KALIANNAN, P.
|
|
2003
|
|
20 |
p. 3073-3083
|
artikel
|
| 2 |
Ab initio configuration interaction study on the electronic structure of the 1-42Π states of SiO+ and the avoided crossings of the 2-42Π potential energy curves
|
HONJOU, NOBUMITSU
|
|
2003
|
|
20 |
p. 3063-3071
|
artikel
|
| 3 |
A chemically intuitive proposal for the structure of n-diamond
|
Bucknum, M. J.
|
|
2005
|
|
20 |
p. 2707-2715
|
artikel
|
| 4 |
An ab initio study of vibration and rotation effects in isocyanatomethane, isothiocyanatomethane and azidomethane
|
PALMER, MICHAEL H.
|
|
2003
|
|
20 |
p. 3053-3062
|
artikel
|
| 5 |
An optimal point-charge model for molecular electrostatic potentials
|
Simmonett, Andrew C.
|
|
2005
|
|
20 |
p. 2789-2793
|
artikel
|
| 6 |
A self-consistent method for the generation of configuration interaction coefficients using variational Monte Carlo
|
RILEY, KEVIN E.
|
|
2003
|
|
20 |
p. 3129-3131
|
artikel
|
| 7 |
A 6-site force field for succinonitrile
|
Feng, Xiaobing
|
|
2005
|
|
20 |
p. 2795-2801
|
artikel
|
| 8 |
Asymptotic behaviour of the ratio of density gradient to electron density for atomic systems
|
HO, MINHHUY
|
|
2001
|
|
20 |
p. 1727-1728
|
artikel
|
| 9 |
Blue and red shifts in Rg···HCN and Rg···HNC complexes (Rg=He, Ne, Ar, Kr)
|
McDowell, Sean A. C.
|
|
2005
|
|
20 |
p. 2763-2768
|
artikel
|
| 10 |
Charged hard dumbbell in the binding mean-spherical approximation
|
JIANG, J.W.
|
|
2001
|
|
20 |
p. 1765-1767
|
artikel
|
| 11 |
Chemical potentials of water and organic solutes in imidazolium ionic liquids: a simulation study
|
LYNDEN-BELL, R.M.
|
|
2002
|
|
20 |
p. 3225-3229
|
artikel
|
| 12 |
Computation of the tunneling H-transfer reaction kinetics in the fluorene molecular crystal
|
Basilevsky, Mikhail V.
|
|
2008
|
|
20 |
p. 2391-2405
|
artikel
|
| 13 |
Computer simulation of the hydrophobic hydration of convex surfaces of large radius
|
CHAU, P.-L.
|
|
2003
|
|
20 |
p. 3121-3128
|
artikel
|
| 14 |
Computer simulations of soft repulsive spherocylinders
|
EARL, DAVID J.
|
|
2001
|
|
20 |
p. 1719-1726
|
artikel
|
| 15 |
Corrigendum
|
Alawneh, Morad
|
|
2008
|
|
20 |
p. 2407-2408
|
artikel
|
| 16 |
Density-functional calculations of the nuclear magnetic shielding and indirect nuclear spin-spin coupling constants of three isomers of C20
|
Lutnæs, Ola B.
|
|
2008
|
|
20 |
p. 2357-2365
|
artikel
|
| 17 |
Dipole oscillator strength properties and dispersion energies for CI2
|
KUMAR, MUKESH
|
|
2002
|
|
20 |
p. 3271-3279
|
artikel
|
| 18 |
Discrete path sampling
|
WALES, DAVID J.
|
|
2002
|
|
20 |
p. 3285-3305
|
artikel
|
| 19 |
Discrimination in racemates of small chiral molecules
|
VATAMANU, J.
|
|
2003
|
|
20 |
p. 3085-3102
|
artikel
|
| 20 |
Dissociative recombination study of [image omitted] at CRYRING: absolute cross-section, chemical branching ratios and three-body fragmentation dynamics
|
Zhaunerchyk, V.
|
|
2005
|
|
20 |
p. 2735-2745
|
artikel
|
| 21 |
Dynamics of diatomic molecules confined in a chemical trap I. Nuclear magnetic resonance experiments on hydrogen in solid C60
|
TOMASELLI, M.
|
|
2003
|
|
20 |
p. 3029-3051
|
artikel
|
| 22 |
Editorial Board
|
|
|
2003
|
|
20 |
p. 1
|
artikel
|
| 23 |
Editorial Board
|
|
|
2002
|
|
20 |
p. 1
|
artikel
|
| 24 |
Editorial Board
|
|
|
2001
|
|
20 |
p. 1
|
artikel
|
| 25 |
Effect of short- and long-range forces on the properties of fluids. III. Dipolar and quadrupolar fluids
|
KOLAFA, JIRI
|
|
2001
|
|
20 |
p. 1751-1764
|
artikel
|
| 26 |
Equilibrium and electrokinetic phenomena in charged porous media from microscopic and mesoscopic models: electro-osmosis in montmorillonite
|
MARRY, V.
|
|
2003
|
|
20 |
p. 3111-3119
|
artikel
|
| 27 |
Ernest Davidson Special Issue
|
|
|
2000
|
|
20 |
p. 1595
|
artikel
|
| 28 |
Exchange-correlation potentials and local energies per particle along nonlinear adiabatic connections
|
Toulouse, Julien
|
|
2005
|
|
20 |
p. 2725-2734
|
artikel
|
| 29 |
High resolution FTIR study of the ν5 and ν6 bands of CH2D35Cl: analysis of resonances and determination of ground and upper state constants
|
Baldacci, A.
|
|
2005
|
|
20 |
p. 2803-2811
|
artikel
|
| 30 |
Infrared spectrum of the CO-OCS van der Waals complex in the carbon monoxide stretching band
|
XIA, CHANGHONG
|
|
2000
|
|
20 |
p. 1669-1672
|
artikel
|
| 31 |
Intermolecular multiple-quantum coherence NMR signals modulated by double distant dipolar fields
|
Huang, Yuqing
|
|
2008
|
|
20 |
p. 2381-2389
|
artikel
|
| 32 |
Light induced radical pair intermediates in photosynthetic reaction centres in contact with an observer spin label: spin dynamics and effects on transient EPR spectra
|
SALIKHOV, KEV M.
|
|
2002
|
|
20 |
p. 3331
|
artikel
|
| 33 |
Light scattering and fluorescence probe studies on micellar properties of Triton X-100 in KCl solutions
|
MOLINA-BOLIVAR, J.A.
|
|
2001
|
|
20 |
p. 1729-1741
|
artikel
|
| 34 |
Lock and key behaviours of an aromatic carboxylic acid molecule with differing conformations on an Au (111) surface
|
Lee, Wen-Jay
|
|
2008
|
|
20 |
p. 2371-2380
|
artikel
|
| 35 |
Low-field theory of nuclear spin relaxation in paramagnetic low-symmetry complexes for electron spin systems of S = 1, 3/2, 2, 5/2, 3 and 7/2
|
NILSSON, T.
|
|
2000
|
|
20 |
p. 1617-1638
|
artikel
|
| 36 |
Molecular dynamics of the asymmetric solid-liquid interface
|
Geysermans, Pascale
|
|
2005
|
|
20 |
p. 2717-2724
|
artikel
|
| 37 |
Monte-Carlo integration for virial coefficients re-visited: hard convex bodies, spheres with a square-well potential and mixtures of hard spheres
|
VLASOV, A.YU.
|
|
2002
|
|
20 |
p. 3313-3324
|
artikel
|
| 38 |
Monte Carlo simulations of neon and argon using ab initio potentials
|
LEONHARD, K.
|
|
2000
|
|
20 |
p. 1603-1616
|
artikel
|
| 39 |
NMR spin-lattice relaxation time T1 calculation for molecular reorientation through inequivalent potential barriers in the case of n-fold (n = 2, 3, 4, 6) symmetry axis
|
Kozak, Asja
|
|
2008
|
|
20 |
p. 2345-2356
|
artikel
|
| 40 |
On the compressibility equation of state for multi-component adhesive hard sphere fluids
|
GAZZILLO, DOMENICO
|
|
2002
|
|
20 |
p. 3307-3312
|
artikel
|
| 41 |
On the Osipov-Pickup-Dunmur chirality index: why pseudoscalar functions are generally unsuitable to quantify chirality
|
Millar, Greg
|
|
2005
|
|
20 |
p. 2769-2772
|
artikel
|
| 42 |
Optically detected EPR effect in the a3Au triplet state of the oxalylfluoride molecule excited to the 413, 423 and 431 rotational levels of the 00(A1Au) vibronic state
|
MAKAROV, V.I.
|
|
2000
|
|
20 |
p. 1659-1667
|
artikel
|
| 43 |
Orbital contributions to relativistic corrections of the NMR nuclear magnetic shielding tensor originated in scalar field-dependent operators
|
RUIZ DE AZUA, M.C.
|
|
2003
|
|
20 |
p. 3103-3109
|
artikel
|
| 44 |
Photophysical and light scattering studies on the aggregation behaviour of Triton X-100 in formamide—water mixed solvents
|
MOLINA-BOLIVAR, J.A.
|
|
2002
|
|
20 |
p. 3259-3269
|
artikel
|
| 45 |
Plane waves and radial polynomials: a new mixed basis
|
PAHL, FELIX A.
|
|
2002
|
|
20 |
p. 3199-3224
|
artikel
|
| 46 |
Polarizabilities of confined two-electron systems: the 2-electron quantum dot, the hydrogen anion, the helium atom and the lithium cation
|
Holka, F.
|
|
2005
|
|
20 |
p. 2747-2761
|
artikel
|
| 47 |
Polydisperse fluid in contact with a semipermeable membrane
|
BRYK, PAWEŁ
|
|
2001
|
|
20 |
p. 1709-1717
|
artikel
|
| 48 |
Remarks on the signs of g factors in atomic and molecular Zeeman spectroscopy
|
BROWN, J.M.
|
|
2000
|
|
20 |
p. 1597-1601
|
artikel
|
| 49 |
Rotational spectrum of propylene oxide-neon
|
BLANCO, SUSANA
|
|
2002
|
|
20 |
p. 3245-3249
|
artikel
|
| 50 |
Self-diffusion coefficient of liquid nitrogen
|
RAH, KYUNIL
|
|
2002
|
|
20 |
p. 3281-3283
|
artikel
|
| 51 |
Solid structures of benzene at high pressures: molecular dynamics study
|
YONETANI, YOSHITERU
|
|
2001
|
|
20 |
p. 1743-1750
|
artikel
|
| 52 |
Stam's principle D-dimensional uncertainty-like relationships and some atomic properties
|
ROMERA, E.
|
|
2002
|
|
20 |
p. 3325-3329
|
artikel
|
| 53 |
Study on the analytical solution of the MSA for a one-component two-Yukawa potential in bovine serum albumin—NaC1 aqueous solution
|
LIN, YANG-ZHENG
|
|
2002
|
|
20 |
p. 3251-3257
|
artikel
|
| 54 |
The dielectric constant of polarizable fluids from the renormalized perturbation theory
|
VALISKO, MONIKA
|
|
2002
|
|
20 |
p. 3239-3243
|
artikel
|
| 55 |
The effects of deviations from Lorentz-Berthelot rules on the properties of a simple mixture
|
Boda, Dezső
|
|
2008
|
|
20 |
p. 2367-2370
|
artikel
|
| 56 |
The molecular structures and electron distributions of the 1,8-bis-(dimethylamino)-naphthalenes, studied by density functional and ab initio MP2 calculations
|
Gordon, Agnieszka J.
|
|
2005
|
|
20 |
p. 2773-2787
|
artikel
|
| 57 |
Theoretical prediction of a linear isomer for NeBr2(X1Γg+ an ab initio approach
|
CUNHA, CARLOS
|
|
2002
|
|
20 |
p. 3231-3237
|
artikel
|
| 58 |
Theoretical study of molecular properties of low-lying electronic excited states of H2O and H2S
|
Palenikova, Jana
|
|
2008
|
|
20 |
p. 2333-2344
|
artikel
|
| 59 |
What correlation effects are covered by density functional theory?
|
HE, YUAN
|
|
2000
|
|
20 |
p. 1639-1658
|
artikel
|
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