| nr |
titel |
auteur |
tijdschrift |
jaar |
jaarg. |
afl. |
pagina('s) |
type |
| 1 |
Ab initio determination of the torsional spectra of acetic acid
|
SENENT, M.L.
|
|
2001
|
|
15 |
p. 1311-1321
|
artikel
|
| 2 |
Ab initio investigation of isomeric and conformeric structures of halogen nitrites, XONO (X = Cl, Br, I)
|
Papayannis, D. K.
|
|
2006
|
|
15 |
p. 2561-2567
|
artikel
|
| 3 |
Ab initio MRD-CI investigation of the electronic spectrum of glyoxal (CHO)2
|
Gruber-Stadler, M.
|
|
2006
|
|
15 |
p. 2515-2521
|
artikel
|
| 4 |
Ab initio pair potential and phase equilibria predictions for the refrigerant methyl fluoride
|
SUM, AMADEU K.
|
|
2002
|
|
15 |
p. 2433-2447
|
artikel
|
| 5 |
A computer simulation study of racemic mixtures
|
Lyndon, LARGO
|
|
2002
|
|
15 |
p. 2397-2415
|
artikel
|
| 6 |
An ab initio molecular orbital study comparing the bonding of the NH3 and the H2O in the monoammines and the monohydrates of main group and transition metal ions
|
GEORGE, PHILIP
|
|
2003
|
|
15 |
p. 2451-2467
|
artikel
|
| 7 |
Announcement
|
|
|
2006
|
|
15 |
p. 2577
|
artikel
|
| 8 |
A relativistic density functional study of gaseous uranium tetrahalides
|
Zhang, Yunguang
|
|
2008
|
|
15 |
p. 1907-1912
|
artikel
|
| 9 |
Aspects of the kinetic energy non-additivity in molecular and model subsystems
|
NALEWAJSKI, ROMAN F.
|
|
2003
|
|
15 |
p. 2369-2379
|
artikel
|
| 10 |
Brownian dynamics simulation of linear chain growth
|
Bujan-Nunez, M. C.
|
|
2000
|
|
15 |
p. 1011-1023
|
artikel
|
| 11 |
Calculation of potential energy curves for Rb2 including relativistic effects
|
EDVARDSSON, DAVID
|
|
2003
|
|
15 |
p. 2381-2389
|
artikel
|
| 12 |
Calculation of the surface tension and the surface energy of Lennard-Jones fluids from the radial distribution function in the interface zone
|
Galan, C. A.
|
|
2006
|
|
15 |
p. 2457-2464
|
artikel
|
| 13 |
Comparison of electrostatic potential around proteins calculated from Amber and AM1 charges: application to mutants of prion protein
|
ZUEGG, JOHANNES
|
|
2003
|
|
15 |
p. 2437-2450
|
artikel
|
| 14 |
Complex motions of X-ray induced [image omitted] radicals in Tutton salt (NH4)2Zn(SO4)2·6H2O single crystals observed by EPR and ESEEM spectroscopy
|
Hoffmann, S. K.
|
|
2006
|
|
15 |
p. 2423-2432
|
artikel
|
| 15 |
Computer simulation of the hydrophobic hydration of concave surfaces
|
CHAU, P.-L.
|
|
2001
|
|
15 |
p. 1289-1298
|
artikel
|
| 16 |
Control of de-excitation to selected vibrational levels in the ground state of NaH molecule using two broadband ultrashort pulses
|
Bhattacharjee, Anindita
|
|
2006
|
|
15 |
p. 2485-2495
|
artikel
|
| 17 |
Corrigendum
|
|
|
2006
|
|
15 |
p. 2575
|
artikel
|
| 18 |
Counterion distribution and many-body interaction in charged dendrimer solutions
|
Terao, Takamichi
|
|
2006
|
|
15 |
p. 2507-2513
|
artikel
|
| 19 |
Critical properties of homopolymer fluids studied by a Lennard-Jones statistical associating fluid theory
|
PAMIES, JOSEP C.
|
|
2002
|
|
15 |
p. 2519-2529
|
artikel
|
| 20 |
Demixed and ordered phases in hard-rod mixtures
|
Varga, Szabolcs
|
|
2008
|
|
15 |
p. 1939-1947
|
artikel
|
| 21 |
Dense packing of binary and polydisperse hard spheres
|
SANTISO, ERIK
|
|
2002
|
|
15 |
p. 2461-2469
|
artikel
|
| 22 |
Density functional studies on lanthanide (III) texaphyrins (Ln-Tex2+, Ln = La, Gd, Lu): structure, stability and electronic excitation spectrum
|
CAO, XIAOYAN
|
|
2003
|
|
15 |
p. 2427-2435
|
artikel
|
| 23 |
Density functional theory of single-file classical fluids
|
PERCUS, J.K.
|
|
2002
|
|
15 |
p. 2417-2422
|
artikel
|
| 24 |
Direct observation of the symmetric stretching modes of A 1Au acetylene by pulsed supersonic jet laser induced fluorescence
|
Steeves, Adam H.
|
|
2008
|
|
15 |
p. 1867-1877
|
artikel
|
| 25 |
Editorial Board
|
|
|
2003
|
|
15 |
p. 1
|
artikel
|
| 26 |
Editorial Board
|
|
|
2001
|
|
15 |
p. 1
|
artikel
|
| 27 |
Editorial Board
|
|
|
2002
|
|
15 |
p. 1
|
artikel
|
| 28 |
Effect of electrostatics techniques on the estimation of thermal conductivity via equilibrium molecular dynamics simulation: application to methane hydrate
|
English, Niall J.
|
|
2008
|
|
15 |
p. 1887-1898
|
artikel
|
| 29 |
Effect on the EPR and local lattice structure distortion of V3+ ion doping corundum crystal: three models studied
|
Li, Hui-Fang
|
|
2008
|
|
15 |
p. 1879-1885
|
artikel
|
| 30 |
Equation of state and correlation function contact values of a hard sphere mixture
|
Henderson, Douglas
|
|
2000
|
|
15 |
p. 1005-1010
|
artikel
|
| 31 |
Estimating the entropy of liquids from atom-atom radial distribution functions: silica, beryllium fluoride and water
|
Sharma, Ruchi
|
|
2008
|
|
15 |
p. 1925-1938
|
artikel
|
| 32 |
Evaluating virial coefficients for multicomponent mixtures: hard sphere mixtures and flexible chains
|
Vega, C.
|
|
2000
|
|
15 |
p. 973-985
|
artikel
|
| 33 |
Evaluation of Coulomb potential in a triclinic cell with periodic boundary conditions
|
Tyagi, Sandeep
|
|
2006
|
|
15 |
p. 2433-2438
|
artikel
|
| 34 |
Explicit partial static structure factors of neutral Yukawa fluids
|
RUIZ-ESTRADA, H.
|
|
2001
|
|
15 |
p. 1299-1302
|
artikel
|
| 35 |
Fine and hyperfine structure in three low-lying 3Σ+ states of molecular hydrogen
|
MINAEV, BORIS
|
|
2003
|
|
15 |
p. 2335-2346
|
artikel
|
| 36 |
Ground state and excited state properties of ethylene isomers studied by a combined Feynman path integral-ab initio approach
|
RAMIREZ, RAFAEL
|
|
2001
|
|
15 |
p. 1249-1273
|
artikel
|
| 37 |
Hydration of apolar solutes of varying size: a systematic study
|
Jedlovszky, PaL
|
|
2006
|
|
15 |
p. 2465-2476
|
artikel
|
| 38 |
Landscape of finite-temperature equilibrium behaviour of curvature-inducing proteins on a bilayer membrane explored using a linearized elastic free energy model
|
Agrawal, Neeraj J.
|
|
2008
|
|
15 |
p. 1913-1923
|
artikel
|
| 39 |
Liquid-vapour equilibrium of n-alkanes using interface simulations
|
Lopez-Lemus, J.
|
|
2006
|
|
15 |
p. 2413-2421
|
artikel
|
| 40 |
Modelling studies in aqueous solution of lanthanide (III) chelates designed for nuclear magnetic resonance biomedical applications
|
HENRIQUES, E.S.
|
|
2003
|
|
15 |
p. 2319-2333
|
artikel
|
| 41 |
Molecular and electronic structure of zwitterionic diamino-meta-quinonoid molecules
|
THANH LE, HUNG
|
|
2003
|
|
15 |
p. 2347-2355
|
artikel
|
| 42 |
Molecular dynamic simulations and global equation of state of square-well fluids with the well-widths from λ = 1.1 to 2.1
|
Kiselev, S. B.
|
|
2006
|
|
15 |
p. 2545-2559
|
artikel
|
| 43 |
Molecular dynamics simulations of the surface tension of n-hexane, n-decane and n-hexadecane
|
NICOLAS, J.P.
|
|
2002
|
|
15 |
p. 2471-2475
|
artikel
|
| 44 |
Molecular electrostatic properties of ions in an ionic liquid
|
Prado, Carlos E. Resende
|
|
2006
|
|
15 |
p. 2477-2483
|
artikel
|
| 45 |
Monte Carlo simulations of nitrogen using an ab initio potential
|
LEONHARD, K.
|
|
2002
|
|
15 |
p. 2571-2585
|
artikel
|
| 46 |
Multifrequency time-resolved EPR (9.5GHz and 95GHz) on covalently linked porphyrin-quinone model systems for photosynthetic electron transfer: effect of molecular dynamics on electron spin polarization
|
Fuhs, Michael
|
|
2000
|
|
15 |
p. 1025-1040
|
artikel
|
| 47 |
Multiphoton transitions for the harmonic oscillator
|
Frey, J. G.
|
|
2006
|
|
15 |
p. 2523-2525
|
artikel
|
| 48 |
Multi-reference coupled-cluster study of the ionic-neutral curve crossing LiF
|
Hanrath, Michael
|
|
2008
|
|
15 |
p. 1949-1957
|
artikel
|
| 49 |
New analysis of the D(4)1Π u state of Na2 using polarization labelling spectroscopy
|
Grochola, A.
|
|
2006
|
|
15 |
p. 2569-2573
|
artikel
|
| 50 |
On the low temperature anomalies in the properties of the electrochemical interface. A non-local free-energy density functional approach
|
MIER-Y-TERAN, LUIS
|
|
2001
|
|
15 |
p. 1323-1328
|
artikel
|
| 51 |
Optical-IR double resonance effect for the [image omitted] rovibronic state of (COF)2
|
Makarov, Vladimir I.
|
|
2006
|
|
15 |
p. 2497-2506
|
artikel
|
| 52 |
Optical Kerr effect in nematic liquid crystals: a molecular dynamics simulation study
|
KIYOHARA, KENJI
|
|
2002
|
|
15 |
p. 2423-2431
|
artikel
|
| 53 |
Orbital resolution of molecular information channels and stockholder atoms
|
Nalewajski, R. F.
|
|
2006
|
|
15 |
p. 2533-2543
|
artikel
|
| 54 |
Predicting the solubility of xenon in n-hexane and n-perfluorohexane: a simulation and theoretical study
|
BONIFACIO, RUI P.
|
|
2002
|
|
15 |
p. 2547-2553
|
artikel
|
| 55 |
Prototype of an LJ solid equation of state applied to argon, krypton and methane
|
ADIDHARMA, HERTANTO
|
|
2002
|
|
15 |
p. 2559-2569
|
artikel
|
| 56 |
QSAR study of the structural and conformational requirements for the binding of anandamide analogs to the cannabinoid receptor CB1
|
Huang, Ming-Ju
|
|
2008
|
|
15 |
p. 1847-1852
|
artikel
|
| 57 |
Quantum mechanical/molecular mechanical (QM/MM) docking: an evaluation for known test systems
|
BEIERLEIN, FRANK
|
|
2003
|
|
15 |
p. 2469-2480
|
artikel
|
| 58 |
Reexamining the phase diagram of the Gay—Berne fluid
|
DE MIGUEL, ENRIQUE
|
|
2002
|
|
15 |
p. 2449-2459
|
artikel
|
| 59 |
Refined local mode analysis of the stretching vibrational levels of C2D2
|
YANG, SHENGFU
|
|
2001
|
|
15 |
p. 1303-1309
|
artikel
|
| 60 |
REMC computer simulations of the thermodynamic properties of argon and air plasmas
|
LISAL, MARTIN
|
|
2002
|
|
15 |
p. 2487-2497
|
artikel
|
| 61 |
Self-contained equilibrium theory for freely jointed Lennard-Jones chain fluids and similar models
|
LIN, C.-T.
|
|
2002
|
|
15 |
p. 2477-2485
|
artikel
|
| 62 |
Shift of proton magnetic shielding in ClH ··· Y dimers (Y = N2, CO, BF)
|
McDowell, S. A. C.
|
|
2006
|
|
15 |
p. 2527-2531
|
artikel
|
| 63 |
Some simple mechanisms of multiphoton excitation in many-level systems
|
DONLEY, E.A.
|
|
2001
|
|
15 |
p. 1275-1287
|
artikel
|
| 64 |
Spectroscopic characterization and potential energy functions of the six low-lying electronic states of ArKr+
|
Kleimenov, E.
|
|
2008
|
|
15 |
p. 1835-1846
|
artikel
|
| 65 |
Structural and thermodynamic properties of a multicomponent freely jointed hard sphere multi-Yukawa chain fluid
|
KALYUZHNYI, YURIJ V.
|
|
2002
|
|
15 |
p. 2499-2517
|
artikel
|
| 66 |
TDDFT study of the nonlinear optical properties of the rich d-electron molecular system - iridium/rhodium cluster: the effect of phosphaferrocene
|
Li, Fujun
|
|
2008
|
|
15 |
p. 1853-1866
|
artikel
|
| 67 |
The accuracy of local MP2 methods for conformational energies
|
Kaminsky, Jakub
|
|
2008
|
|
15 |
p. 1899-1906
|
artikel
|
| 68 |
The influence of isotopomers on calculated thermodynamics quantities
|
JENSEN, FRANK
|
|
2003
|
|
15 |
p. 2315-2318
|
artikel
|
| 69 |
The liquid-state structure of difluoromethane
|
Mort, K. A.
|
|
2000
|
|
15 |
p. 999-1003
|
artikel
|
| 70 |
Thermal diffusion in binary mixtures containing molecular gases II: mixtures of N2 with He, Ne, Ar, and Kr and of CO2 with He and Ar
|
McCOURT, FREDERICK R. W.
|
|
2003
|
|
15 |
p. 2409-2426
|
artikel
|
| 71 |
Thermodynamics of binding of Zn2+ to carbonic anhydrase inhibitors
|
REMKO, MILAN
|
|
2003
|
|
15 |
p. 2357-2368
|
artikel
|
| 72 |
The singlet electronic states of pyrrole: a theoretical study by both ab initio multi-reference configuration interaction methods and time-dependent density functional theory and a reconsideration of the experimental VUV spectral data
|
PALMER, MICHAEL H.
|
|
2003
|
|
15 |
p. 2391-2408
|
artikel
|
| 73 |
Transport properties of cholesteric liquid crystals studied by molecular dynamics simulation
|
SARMAN, STEN
|
|
2001
|
|
15 |
p. 1235-1247
|
artikel
|
| 74 |
Using arbitrary trial distributions to improve intramolecular sampling in configurational-bias Monte Carlo
|
Martin, Marcus G.
|
|
2006
|
|
15 |
p. 2439-2456
|
artikel
|
| 75 |
Vapour—liquid equilibrium of the square-well fluid of variable range via a hybrid simulation approach
|
DEL RIO, FERNANDO
|
|
2002
|
|
15 |
p. 2531-2546
|
artikel
|
| 76 |
Variation in free energy with interface area: the second derivative
|
STECKI, J.
|
|
2002
|
|
15 |
p. 2555-2558
|
artikel
|
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