| nr |
titel |
auteur |
tijdschrift |
jaar |
jaarg. |
afl. |
pagina('s) |
type |
| 1 |
A collapsing bubble in a fluid: a statistical mechanical approach
|
RICKAYZEN, GERALD
|
|
2002
|
|
24 |
p. 3823-3828
|
artikel
|
| 2 |
A comparative coupled cluster and density functional theory study of the HOCI → HCIO transition state
|
JALBOUT, ABRAHAM F.
|
|
2002
|
|
24 |
p. 3785-3788
|
artikel
|
| 3 |
A new simulation method for the determination of phase equilibria in mixtures in the grand canonical ensemble
|
BODA, DEZSO
|
|
2001
|
|
24 |
p. 2011-2022
|
artikel
|
| 4 |
An impulse integrator for Langevin dynamics
|
SKEEL, ROBERT D.
|
|
2002
|
|
24 |
p. 3885-3891
|
artikel
|
| 5 |
An integral equation and Monte Carlo study of homo- and hetero- nuclear square-well diatomic fluids
|
JIRASEK, VIT
|
|
2000
|
|
24 |
p. 2033-2043
|
artikel
|
| 6 |
A study of basis set imbalance effects on the calculation of intramolecular potentials for van der Waals systems
|
GROCHOLA, G.
|
|
2002
|
|
24 |
p. 3867-3872
|
artikel
|
| 7 |
A study of the behaviour of ampicillin in aqueous solution and thermodynamic characterization of its aggregation
|
BESADA, LINA
|
|
2001
|
|
24 |
p. 2003-2009
|
artikel
|
| 8 |
A transferable representation of the induced multipoles in ionic crystals
|
DOMENE, CARMEN
|
|
2002
|
|
24 |
p. 3847-3865
|
artikel
|
| 9 |
Brownian dynamics with constraints
|
WHITE, TOBY O.
|
|
2001
|
|
24 |
p. 2023-2036
|
artikel
|
| 10 |
Calculation of the multimode Franck-Condon factors based on the coherent state method
|
Liang, Jun
|
|
2005
|
|
24 |
p. 3337-3342
|
artikel
|
| 11 |
Comment on 'Crystal structure and 13C CP/MAS NMR of the p-xylene clathrate of Dianin's compound' (Molecular Physics, 1999, 97, 1193)
|
HAEBERLEN, ULRICH
|
|
2000
|
|
24 |
p. 2053-2054
|
artikel
|
| 12 |
Computational study of redox active centres of blue copper proteins: a computational DFT study
|
Pavelka, Matej
|
|
2008
|
|
24 |
p. 2733-2748
|
artikel
|
| 13 |
Correlation between hydrophobic attraction and the free energy of hydrophobic hydration
|
KOGA, KENICHIRO
|
|
2002
|
|
24 |
p. 3795-3801
|
artikel
|
| 14 |
Coupled cluster ab initio potential energy surfaces for CO… He and CO… H2
|
KOBAYASHI, RIKA
|
|
2000
|
|
24 |
p. 1995-2005
|
artikel
|
| 15 |
Density functional study of Bi2Te3 and Bi4Te6 molecules
|
Barlow, D. A.
|
|
2008
|
|
24 |
p. 2699-2708
|
artikel
|
| 16 |
Dielectric relaxation study of pyridine-alcohol mixtures using time domain reflectometry
|
CHAUDHARI, AJAY
|
|
2002
|
|
24 |
p. 3907-3913
|
artikel
|
| 17 |
Different forms of effective Hamiltonians
|
Watson, James K. G.
|
|
2005
|
|
24 |
p. 3283-3291
|
artikel
|
| 18 |
Direct ab initio molecular dynamics study of F atom reaction with methane
|
Tian, Xiaofeng
|
|
2008
|
|
24 |
p. 2717-2724
|
artikel
|
| 19 |
Dissociation energies of the I(3/2g) and I(1/2g) states of Ar+2
|
RUPPER, P.
|
|
2002
|
|
24 |
p. 3781-3784
|
artikel
|
| 20 |
Editorial
|
|
|
2005
|
|
24 |
p. 1
|
artikel
|
| 21 |
Editorial Board
|
|
|
2002
|
|
24 |
p. 1
|
artikel
|
| 22 |
Editorial Board
|
|
|
2001
|
|
24 |
p. 1
|
artikel
|
| 23 |
Electron affinities of the radicals derived from thymine tautomers
|
Jiao, Dongsheng
|
|
2008
|
|
24 |
p. 2653-2665
|
artikel
|
| 24 |
Energy control of a molecular dynamics cell for the promotion of crystal phase transitions
|
YONETANI, YOSHITERU
|
|
2002
|
|
24 |
p. 3915-3919
|
artikel
|
| 25 |
Erratum
|
|
|
2005
|
|
24 |
p. 3343
|
artikel
|
| 26 |
Fourier transform infrared spectrum of carbon disulphide in the 4ν2 + ν3 band region near 3100 cm-1
|
BLANQUET, GHISLAIN
|
|
2000
|
|
24 |
p. 2021-2031
|
artikel
|
| 27 |
Hartree-Fock and density functional theory studies on ionization and fragmentation of halomethane molecules by positron impact
|
SENTHILKUMAR, K.
|
|
2002
|
|
24 |
p. 3817-3822
|
artikel
|
| 28 |
Index of Authors
|
|
|
2001
|
|
24 |
p. 2061-2069
|
artikel
|
| 29 |
Index of Authors
|
|
|
2002
|
|
24 |
p. 3921-3935
|
artikel
|
| 30 |
Index of Authors with the titles of papers
|
|
|
2000
|
|
24 |
p. 2057-2065
|
artikel
|
| 31 |
Indirect interaction of inclusions in mixed membranes
|
WAHAB, M.
|
|
2001
|
|
24 |
p. 2045-2053
|
artikel
|
| 32 |
Influence of chemical and physical surface heterogeneity on chemical reaction equilibria in carbon micropores
|
TURNER, C.HEATH
|
|
2001
|
|
24 |
p. 1991-2001
|
artikel
|
| 33 |
Lekner summation of dipolar interaction in quasi-two-dimensional simulations
|
LISHCHUK, SERGEY V.
|
|
2002
|
|
24 |
p. 3789-3793
|
artikel
|
| 34 |
Molecular dynamics simulations of the orientational motion of liquid chloroform at 298 K and 220K
|
ROTHSCHILD, W.G.
|
|
2002
|
|
24 |
p. 3873-3878
|
artikel
|
| 35 |
Molecular simulation of phase coexistence in adsorption in porous solids
|
JORGE, MIGUEL
|
|
2002
|
|
24 |
p. 3803-3815
|
artikel
|
| 36 |
On some empirical expressions for the contact values of the pair distribution functions and fluid—fluid phase separation in hard sphere mixtures
|
REGNAUT, C.
|
|
2001
|
|
24 |
p. 2055-2060
|
artikel
|
| 37 |
On the orbital dependence of compact, weight-selected configuration interaction and coupled-cluster wave functions
|
Abrams, Micah L.
|
|
2005
|
|
24 |
p. 3315-3320
|
artikel
|
| 38 |
Presence of Jahn-Teller distortions in a novel six-coordinate Ag(II) complex: temperature dependent EPR, optical and magnetic susceptibility measurements
|
KUNDU, TAPAN KUMAR
|
|
2000
|
|
24 |
p. 2007-2019
|
artikel
|
| 39 |
Reorientational motion in binary mixtures: molecular dynamics simulations
|
MOON, C.
|
|
2001
|
|
24 |
p. 2037-2044
|
artikel
|
| 40 |
Response to 'Comment on “Crystal structure and 13C CP/MAS NMR of the p-xylene clathrate of Dianin's compound” (Molecular Physics, 1999, 97, 1193)'
|
ENRIGHT, G.D.
|
|
2000
|
|
24 |
p. 2054-2055
|
artikel
|
| 41 |
Rotational viscosities of Gay-Berne mesogens
|
CUETOS, ALEJANDRO
|
|
2002
|
|
24 |
p. 3839-3845
|
artikel
|
| 42 |
Studies of porosity and diffusion coefficient in porous matrices by computer simulations
|
DOMINGUEZ, HECTOR
|
|
2002
|
|
24 |
p. 3829-3838
|
artikel
|
| 43 |
The ~A2Π3/2 - ~X2Π3/2 electronic transition of HC4S isotopologues
|
Mazzotti, Fabio J.
|
|
2008
|
|
24 |
p. 2709-2715
|
artikel
|
| 44 |
The enthalpy of formation of 2II CH
|
CSASZAR, ATTILA G.
|
|
2002
|
|
24 |
p. 3879-3883
|
artikel
|
| 45 |
Theoretical study of spin-singlet contributions to zero-field splitting of a 3d6 ion in a trigonal ligand field and applications to Fe2+ in FeSiF6 · 6H2O and FeCO3
|
Li, Zhe
|
|
2008
|
|
24 |
p. 2677-2683
|
artikel
|
| 46 |
Theoretical study of the stereodynamics for the reaction F+HBr
|
Duan, Zhi Xin
|
|
2008
|
|
24 |
p. 2725-2731
|
artikel
|
| 47 |
The structure, dynamics and solvation mechanisms of ions in water from long time molecular dynamics simulations: a case study of CaCl2 (aq) aqueous solutions
|
Li, Mingyan
|
|
2008
|
|
24 |
p. 2685-2697
|
artikel
|
| 48 |
TPT2 and SAFTD equations of state for mixtures of hard chain copolymers
|
SHUKLA, KESHAWA P.
|
|
2000
|
|
24 |
p. 2045-2052
|
artikel
|
| 49 |
Transport properties of He-CO mixtures
|
MCCOURT, F.R. W.
|
|
2002
|
|
24 |
p. 3893-3906
|
artikel
|
Tijdschrift beschrijving