| nr |
titel |
auteur |
tijdschrift |
jaar |
jaarg. |
afl. |
pagina('s) |
type |
| 1 |
Ab initio molecular dynamics of liquid carbon disulphide
|
ACKLAND, G.J.
|
|
2001
|
|
10 |
p. 855-863
|
artikel
|
| 2 |
Ab initio study of spectroscopic properties of RgCl (Rg=He, Ne, Ar, Kr) and their anions
|
Bera, Narayan Chandra
|
|
2007
|
|
10 |
p. 1433-1439
|
artikel
|
| 3 |
Accurate equilibrium structures for small polyatomic molecules, radicals and carbenes
|
Botschwina, Peter
|
|
2005
|
|
10 |
p. 1441-1460
|
artikel
|
| 4 |
Accurate studies on the full vibrational energy spectra and molecular dissociation energies for some electronic states of the Li2 molecule
|
Ren, W.
|
|
2007
|
|
10 |
p. 1307-1317
|
artikel
|
| 5 |
A comparison of finite basis set and finite difference Hartree—Fock calculations for the open shell (X2Σ+), species BeF, BO, CN and N2+
|
KOBUS, J.
|
|
1999
|
|
10 |
p. 1559-1567
|
artikel
|
| 6 |
A determination of the structure of liquid Ga2Te3 using combined X-ray diffraction and neutron diffraction with isotopic substitution
|
BUCHANAN, P.
|
|
2001
|
|
10 |
p. 767-772
|
artikel
|
| 7 |
Adsorption of water—methanol mixtures in carbon and aluminosilicate pores: a molecular simulation study
|
SHEVADE, ABHIJIT V.
|
|
1999
|
|
10 |
p. 1139-1148
|
artikel
|
| 8 |
A model dipolar ellipsoidal fluid
|
RICKAYZEN, G.
|
|
2000
|
|
10 |
p. 683-692
|
artikel
|
| 9 |
A modified Poisson-Boltzmann theory and Monte Carlo simulation study of surface polarization effects in the planar diffuse double layer
|
Bhuiyan, L. B.
|
|
2007
|
|
10 |
p. 1395-1402
|
artikel
|
| 10 |
An ab initio study of vibrational corrections to the electrical properties of the fluoromethanes: CH3F, CH2F2, CHF3 and CF4
|
RUSSELL, ANTHONY J.
|
|
2000
|
|
10 |
p. 633-642
|
artikel
|
| 11 |
Analytical representation of the higher virial coefficients of binary mixtures of additive hard spheres
|
BARRIO, C.
|
|
2003
|
|
10 |
p. 1545-1549
|
artikel
|
| 12 |
Analytical second derivatives for excited electronic states using the single excitation configuration interaction method: theory and application to benzo[a]pyrene and chalcone
|
MAURICE, DAVID
|
|
1999
|
|
10 |
p. 1533-1541
|
artikel
|
| 13 |
An analytical theory for diffusion of fluids in crystalline nanoporous materials
|
KAMAT, MITHUN
|
|
2003
|
|
10 |
p. 1399-1412
|
artikel
|
| 14 |
A new biased Monte-Carlo method for computing coefficients of the bridge functions of liquids
|
RAST, S.
|
|
1999
|
|
10 |
p. 1543-1557
|
artikel
|
| 15 |
A new method for deriving atomic charges and dipoles for n, -alkanes: investigation of transferability and geometry dependence
|
DELHOMMELLE, J.
|
|
1999
|
|
10 |
p. 1117-1128
|
artikel
|
| 16 |
A non-equilibrium free energy theorem for deterministic systems
|
EVANS, DENIS J.
|
|
2003
|
|
10 |
p. 1551-1554
|
artikel
|
| 17 |
Application of the elongation method to nonlinear optical properties: finite field approach for calculating static electric (hyper)polarizabilities
|
GU, FENG LONG
|
|
2003
|
|
10 |
p. 1487-1494
|
artikel
|
| 18 |
A simple approximation for fluids with narrow attractive potentials
|
PINI, D.
|
|
2002
|
|
10 |
p. 1507-1516
|
artikel
|
| 19 |
A simple effective pair potential for the molecular simulation of the thermodynamic properties of ammonia
|
KRISTOF, T.
|
|
1999
|
|
10 |
p. 1129-1137
|
artikel
|
| 20 |
A unified description of MCI3 systems with a polarizable ion simulation model
|
HUTCHINSON, FRANCIS
|
|
2001
|
|
10 |
p. 811-824
|
artikel
|
| 21 |
Basis set limit binding energies of hydrogen bonded clusters
|
HWANG, RYONG
|
|
2003
|
|
10 |
p. 1429-1441
|
artikel
|
| 22 |
Conformations and thermodynamic properties of sulphur homocycles. II. The fluxional S+8 radical cation
|
CIOSLOWSKI, JERZY
|
|
2002
|
|
10 |
p. 1559-1566
|
artikel
|
| 23 |
Density functional theory of a Gay—Berne film between aligning walls
|
TEIXEIRA, P.I. C.
|
|
2001
|
|
10 |
p. 889-897
|
artikel
|
| 24 |
Derivation of a general fluid equation of state based on the quasi-Gaussian entropy theory: application to the Lennard-Jones fluid
|
AMADEI, A.
|
|
1999
|
|
10 |
p. 1469-1490
|
artikel
|
| 25 |
Development of an improved Stillinger-Weber potential for tetrahedral carbon using ab initio (Hartree-Fock and MP2) methods
|
BARNARD, A.S.
|
|
2002
|
|
10 |
p. 1517-1525
|
artikel
|
| 26 |
Dipole oscillator strengths, dipole properties and dispersion energies for SiF4
|
KUMAR, ASHOK
|
|
2003
|
|
10 |
p. 1535-1543
|
artikel
|
| 27 |
Editorial
|
|
|
2007
|
|
10 |
p. 1297
|
artikel
|
| 28 |
Editorial Board
|
|
|
2002
|
|
10 |
p. 1
|
artikel
|
| 29 |
Editorial Board
|
|
|
2001
|
|
10 |
p. 1
|
artikel
|
| 30 |
Editorial Board
|
|
|
2003
|
|
10 |
p. 1
|
artikel
|
| 31 |
Effect of short- and long-range forces on the structure of water: temperature and density dependence
|
NEZBEDA, IVO
|
|
1999
|
|
10 |
p. 1105-1116
|
artikel
|
| 32 |
Effects of size polydispersity on depletion interactions
|
GOULDING, DAVID
|
|
2001
|
|
10 |
p. 865-874
|
artikel
|
| 33 |
Equilibrium swelling and mesoscopic structure of a diblock copolymer gel in a selective solvent
|
Victorov, A.
|
|
2005
|
|
10 |
p. 1431-1440
|
artikel
|
| 34 |
Experimental verification of the Stokes-Einstein relation in liquid Fe—FeS at 5 GPa
|
DOBSON, DAVID P.
|
|
2001
|
|
10 |
p. 773-777
|
artikel
|
| 35 |
Fifth Liblice Conference on the Statistical Mechanics of Liquids (June 7-12, 1998, Zˆelezna Ruda, Sumava National Park, Czech Republic)
|
NEZBEDA, I.
|
|
1999
|
|
10 |
p. 1583-1585
|
artikel
|
| 36 |
First high-resolution analyses of the ν8 and ν8 + ν9 spectral regions of 35CIONO2: determination of the ν9 band centre
|
FLAUD, J.-M
|
|
2003
|
|
10 |
p. 1527-1533
|
artikel
|
| 37 |
Fluids absorbed in structured pores
|
HENDERSON, J.R.
|
|
2001
|
|
10 |
p. 883-888
|
artikel
|
| 38 |
Four-wave mixing spectroscopy of two-level system with intramolecular coupling: the effect of relaxation times
|
CUSATI, T.
|
|
2002
|
|
10 |
p. 1587-1593
|
artikel
|
| 39 |
FTIR free-jet set-up for the high resolution spectroscopic investigation of condensable species
|
GEORGES, R.
|
|
2002
|
|
10 |
p. 1551-1558
|
artikel
|
| 40 |
Heavy Rydberg states
|
Reinhold, Elmar
|
|
2005
|
|
10 |
p. 1329-1352
|
artikel
|
| 41 |
Helical signature motif in the fibre diffraction patterns of random-walk chains
|
Zagrovic, Bojan
|
|
2007
|
|
10 |
p. 1299-1306
|
artikel
|
| 42 |
High pressure study of cation dynamics in pyridinium Perchlorate
|
WASICKI, J.
|
|
2000
|
|
10 |
p. 643-649
|
artikel
|
| 43 |
High resolution infrared study of the parallel band ν3 of chloroform CH35 Cl3
|
PIETILA, J.
|
|
1999
|
|
10 |
p. 1449-1456
|
artikel
|
| 44 |
High-resolution IR spectroscopy of a high lying Ka = 0 mode of the weakly bound van der Waals complex Ar—CO
|
SCHEELE, I.
|
|
2003
|
|
10 |
p. 1423-1427
|
artikel
|
| 45 |
High resolution off-magic-angle spinning NMR for cholesteric liquid crystals
|
NISHIYAMA, YUSUKE
|
|
1999
|
|
10 |
p. 1569-1582
|
artikel
|
| 46 |
High resolution spectroscopy of the ν3 band of the van der Waals complex Ar—DCOOH
|
MADEJA, FRANK
|
|
2003
|
|
10 |
p. 1511-1515
|
artikel
|
| 47 |
Improved empirical interatomic potential for C—Si—H systems
|
DYSON, A.J.
|
|
1999
|
|
10 |
p. 1491-1507
|
artikel
|
| 48 |
Intermolecular potentials for simulations of liquid imidazolium salts
|
HANKE, C.G.
|
|
2001
|
|
10 |
p. 801-809
|
artikel
|
| 49 |
Investigation of a new mean temperature-dependent potential energy function for methane and its use for the prediction of transport properties
|
Nahaly, M.
|
|
2007
|
|
10 |
p. 1453-1463
|
artikel
|
| 50 |
Local composition in Lennard-Jones systems of particles with flexible shape
|
HAHN, J.
|
|
1999
|
|
10 |
p. 1525-1531
|
artikel
|
| 51 |
Long range adiabatic potentials and scattering lengths for the EF, e and h states of the hydrogen molecule
|
ORLIKOWSKI, T.
|
|
1999
|
|
10 |
p. 1445-1448
|
artikel
|
| 52 |
Long range density correlations in disordered solids
|
MASTERS, A.J.
|
|
2001
|
|
10 |
p. 907-912
|
artikel
|
| 53 |
Microscopic structure of liquid dimethyl sulphoxide and its electrolyte solutions: molecular dynamics simulations
|
ADYA, ASHOK K.
|
|
2001
|
|
10 |
p. 835-854
|
artikel
|
| 54 |
Mixed micelles of triton X100: interaction, composition, stability and micro-environmental properties of the aggregates
|
RUIZ, C.CARNERO
|
|
2000
|
|
10 |
p. 699
|
artikel
|
| 55 |
Mixed micelles of triton X100: interaction, composition, stability and micro-environmental properties of the aggregates
|
CARNERO RUIZ, C.
|
|
1999
|
|
10 |
p. 1095-1103
|
artikel
|
| 56 |
Models of environmental effects on anion polarizability
|
WILSON, M.
|
|
1999
|
|
10 |
p. 1457-1467
|
artikel
|
| 57 |
Modified Parsons-Lee theory for fluids of linear fused hard sphere chains
|
VARGA, SZABOLCS
|
|
2000
|
|
10 |
p. 693-698
|
artikel
|
| 58 |
Modified thermodynamic perturbation theory for fused-sphere dimer fluids
|
Dominik, Aleksandra
|
|
2005
|
|
10 |
p. 1387-1394
|
artikel
|
| 59 |
Molecular dynamics computation of the work of ion solvation: comparison of two models of water
|
BRODSKAYA, ELENA N.
|
|
2003
|
|
10 |
p. 1495-1500
|
artikel
|
| 60 |
Molecular dynamics of the cyanoadamantane cluster
|
KACZOR, K.
|
|
2002
|
|
10 |
p. 1537-1542
|
artikel
|
| 61 |
Molecular Dynamics simulation of aqueous ZnC12 solutions
|
HARRIS, D.J.
|
|
2001
|
|
10 |
p. 825-833
|
artikel
|
| 62 |
Molecular dynamics simulation of methane in sodium montmorillonite clay hydrates at elevated pressures and temperatures
|
TITILOYE, J.O.
|
|
2001
|
|
10 |
p. 899-906
|
artikel
|
| 63 |
Molecular layering and local order in thin films of 1-alkyl-3-methylimidazolium ionic liquids using X-ray reflectivity
|
CARMICHAEL, ADRIAN J.
|
|
2001
|
|
10 |
p. 795-800
|
artikel
|
| 64 |
MOLECULAR PHYSICS LECTURE 1998
|
|
|
1999
|
|
10 |
p. 1586
|
artikel
|
| 65 |
Molecular simulation of LiCl aqueous solutions
|
DEGREVE, LEO
|
|
2003
|
|
10 |
p. 1443-1453
|
artikel
|
| 66 |
Molecular simulation of phase equilibria for mixtures of polar and non-polar components
|
POTOFF, J.J.
|
|
1999
|
|
10 |
p. 1073-1083
|
artikel
|
| 67 |
Molecules of Biological Interest in the Gas Phase EuroConference on Fundamental Studies and Applications
|
Weinkauf, Rainer
|
|
2002
|
|
10 |
p. 1645
|
artikel
|
| 68 |
Monte Carlo and cell model calculations for the solid—fluid phase behaviour of the triangle-well model
|
ADHIKARI, JHUMPA
|
|
2002
|
|
10 |
p. 1543-1550
|
artikel
|
| 69 |
MRCISD calculations of the six lowest valence states of I2-
|
SHARP, STEPHANIE B.
|
|
2000
|
|
10 |
p. 667-675
|
artikel
|
| 70 |
Multiple-quantum operator algebra spaces and description for unitary time evolution of multilevel spin systems
|
MIAO, XIJIA
|
|
2000
|
|
10 |
p. 625-631
|
artikel
|
| 71 |
New potential energy surfaces for the [image omitted] and [image omitted] states of CH[image omitted]
|
Bunker, P. R.
|
|
2007
|
|
10 |
p. 1369-1376
|
artikel
|
| 72 |
Non-equilibrium molecular dynamics simulation study of the frequency dependent conductivity of a primitive model electrolyte in a nanopore
|
TANG, YUK WAI
|
|
2002
|
|
10 |
p. 1497-1505
|
artikel
|
| 73 |
Non-Maxwell slippage induced by surface roughness for microscale gas flow: a molecular dynamics simulation
|
Cao, Bing-Yang
|
|
2007
|
|
10 |
p. 1403-1410
|
artikel
|
| 74 |
On electric-quadrupole and magnetic-dipole contributions to optical rectification in isotropic media near optical resonance
|
Zawodny, Roman
|
|
2007
|
|
10 |
p. 1441-1451
|
artikel
|
| 75 |
Phase behaviour of a Lennard-Jones fluid in a pore with permeable walls of a finite thickness: a density functional approach
|
BRYK, PAWEŁ
|
|
1999
|
|
10 |
p. 1509-1516
|
artikel
|
| 76 |
Polarization and energy barriers in ferroelectric pyridinium tetrafluoroborate
|
FOJUD, Z.
|
|
2003
|
|
10 |
p. 1469-1476
|
artikel
|
| 77 |
Polarization effects in liquid metals and charge stabilized colloidal dispersions
|
GONZALEZ, LUIS ENRIQUE
|
|
2001
|
|
10 |
p. 875-882
|
artikel
|
| 78 |
Quantum cluster equilibrium theory treatment of hydrogen-bonded liquids: water, methanol and ethanol
|
BOROWSKI, PIOTR
|
|
2003
|
|
10 |
p. 1413-1421
|
artikel
|
| 79 |
Quantum effects in the structure of liquid benzene at room temperature
|
BENMORE, C.J.
|
|
2001
|
|
10 |
p. 787-794
|
artikel
|
| 80 |
Radiative lifetimes for the A2Σ+ (v' = 0-7) and D2Σ+ (v' = 0-5) Rydberg states of NO
|
Velasco, A. M.
|
|
2005
|
|
10 |
p. 1375-1385
|
artikel
|
| 81 |
Separation of multi-component mixtures by the use of the anomalous regime in the diffusivity
|
RAJAPPA, CHITRA
|
|
2000
|
|
10 |
p. 657-665
|
artikel
|
| 82 |
Shannon entropies of atomic structure factors, off-diagonal order and radial correlation
|
Sagar, Robin P.
|
|
2007
|
|
10 |
p. 1359-1368
|
artikel
|
| 83 |
Shrinking stacking fault through glide of the Shockley partial dislocation in hard-sphere crystal under gravity
|
Mori, Atsushi
|
|
2007
|
|
10 |
p. 1377-1383
|
artikel
|
| 84 |
Solvation properties of Li+ and CI- in water: molecular dynamics simulation with a non-rigid model
|
DUAN, ZHENHAO
|
|
2003
|
|
10 |
p. 1501-1510
|
artikel
|
| 85 |
Spatial correlation of dipole fluctuations in liquid water
|
McGrath, M. J.
|
|
2007
|
|
10 |
p. 1411-1417
|
artikel
|
| 86 |
Spectroscopic evidence of aggregation processes in porphyrin-based star-polymers in aqueous solutions
|
CRUPI, V.
|
|
2003
|
|
10 |
p. 1517-1526
|
artikel
|
| 87 |
State-specific multireference complete-active-space coupled-cluster approach versus other quantum chemical methods: dissociation of the N2 molecule
|
Lyakh, Dmitry I.
|
|
2007
|
|
10 |
p. 1335-1357
|
artikel
|
| 88 |
Statistical mechanics of Cassie's law
|
HENDERSON, J.R.
|
|
2000
|
|
10 |
p. 677-681
|
artikel
|
| 89 |
Structure and symmetry of azulene as determined from microwave spectra of isotopomers
|
Huber, S.
|
|
2005
|
|
10 |
p. 1395-1409
|
artikel
|
| 90 |
Structure and thermodynamics of a polar fluid at a discretely polarized wall
|
KRILOV, GORAN
|
|
2000
|
|
10 |
p. 651-656
|
artikel
|
| 91 |
Studies of diffusion coefficients in disordered porous matrices confined in a slit-pore
|
Salinas, Jose F.
|
|
2007
|
|
10 |
p. 1419-1431
|
artikel
|
| 92 |
Temperatures: old, new and middle aged
|
Powles, J. G.
|
|
2005
|
|
10 |
p. 1361-1373
|
artikel
|
| 93 |
The compressibility theorem for quantum simple fluids at equilibrium
|
SESE, LUIS M.
|
|
2003
|
|
10 |
p. 1455-1468
|
artikel
|
| 94 |
The dipole polarizability of the hydrogen molecular cation HD+ and other isotopomers
|
MOSS, R.E.
|
|
2002
|
|
10 |
p. 1527-1535
|
artikel
|
| 95 |
The excluded volume of hard sphero-zonotopes
|
Mulder, Bela M.
|
|
2005
|
|
10 |
p. 1411-1424
|
artikel
|
| 96 |
The Lennard-Jones-Devonshire cell model revisited
|
MAGEE, JAMES E.
|
|
2002
|
|
10 |
p. 1641-1644
|
artikel
|
| 97 |
The molecular Hamiltonian in internal coordinates
|
Islampour, R.
|
|
2005
|
|
10 |
p. 1425-1430
|
artikel
|
| 98 |
Theoretical and experimental assessment of single- and multiple-quantum cross-polarization in solid state NMR
|
AMOUREUX, J.-P.
|
|
2002
|
|
10 |
p. 1595-1613
|
artikel
|
| 99 |
Theoretical research of multiphoton transition of HF in static electric and laser fields
|
GENG, ZHI-HUI
|
|
2002
|
|
10 |
p. 1579-1585
|
artikel
|
| 100 |
Theory of phase equilibria for model mixtures of n-alkanes, perfluoroalkanes and perfluoroalkylalkane diblock surfactants
|
Ramos, MarIa Carolina Dos
|
|
2007
|
|
10 |
p. 1319-1334
|
artikel
|
| 101 |
Thermodynamics of micellization of C7 and C8 lecithins
|
MARTINEZ-LANDEIRA, PABLO
|
|
2002
|
|
10 |
p. 1633-1639
|
artikel
|
| 102 |
The structure of liquid methylamine and solutions of lithium in methylamine
|
HAYAMA, S.
|
|
2001
|
|
10 |
p. 779-786
|
artikel
|
| 103 |
Topological representations of Jahn-Teller distortions
|
KING, R.B.
|
|
2002
|
|
10 |
p. 1567-1577
|
artikel
|
| 104 |
Transitioning model potentials to real systems
|
BEMBENEK, SCOTT D.
|
|
1999
|
|
10 |
p. 1085-1094
|
artikel
|
| 105 |
Translation-rotation coupling in the self-diffusion of fluids: molecular dynamic investigation and a generalized exponential approach
|
Willeke, Martin
|
|
2005
|
|
10 |
p. 1353-1360
|
artikel
|
| 106 |
UK Liquid Matter Network
|
FINNEY, JOHN
|
|
2001
|
|
10 |
p. 759-760
|
artikel
|
| 107 |
Vapour-liquid coexistence curves of the united-atom and anisotropic united-atom force fields for alkane mixtures
|
DELHOMMELLE, JEROME
|
|
1999
|
|
10 |
p. 1517-1524
|
artikel
|
| 108 |
Variational calculations of vibrational energy levels for XY4 molecules: 2. Bending states of methane
|
XIE, JUNKAI
|
|
2002
|
|
10 |
p. 1623-1632
|
artikel
|
| 109 |
Variational calculations of vibrational energy levels for XY4 molecules 1. Stretching states
|
XIE, JUNKAI
|
|
2002
|
|
10 |
p. 1615-1622
|
artikel
|
| 110 |
Vibrational spectra obtained from high quality potential energy surfaces spanned by low level normal coordinates: application to CHFClI and CDFClI
|
Heislbetz, Sandra
|
|
2007
|
|
10 |
p. 1385-1394
|
artikel
|
| 111 |
Wetting behaviour of a model symmetric binary mixture with partially miscible components from a density functional approach
|
BUCIOR, KATARZYNA
|
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2003
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10 |
p. 1477-1486
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X-Ray absorption spectroscopy investigations of the hydrophobic hydration of krypton at high pressure
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BOWRON, D.T.
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2001
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10 |
p. 761-765
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artikel
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