| nr |
titel |
auteur |
tijdschrift |
jaar |
jaarg. |
afl. |
pagina('s) |
type |
| 1 |
Ab initio investigation of the gas phase reaction SO2 + H2O → SO2OH radical
|
MOORE-PLUMMER, PATRICIA L.
|
|
2002
|
|
11 |
p. 1847-1853
|
artikel
|
| 2 |
Ab initio potential energy surface and intermolecular vibrational frequencies of C3-Ar complex
|
Zhang, Guiqiu
|
|
2008
|
|
11 |
p. 1451-1457
|
artikel
|
| 3 |
Accurately solving the electronic Schrodinger equation of atoms and molecules using explicitly correlated (r12-)MR-CI. VI. The helium dimer (He2) revisited
|
GDANITZ, ROBERT J.
|
|
2001
|
|
11 |
p. 923-930
|
artikel
|
| 4 |
A chemical potential equalization model for treating polarization in molecular mechanical force fields
|
BRET, CELINE
|
|
2000
|
|
11 |
p. 751-763
|
artikel
|
| 5 |
Adiabatic-diabatic transformations for molecular systems: a model study of two interacting conical intersections
|
BAER, MICHAEL
|
|
1999
|
|
11 |
p. 1185-1191
|
artikel
|
| 6 |
A generalized Langevin algorithm for studying permeation across biological ion channels
|
Gordon, Dan
|
|
2008
|
|
11 |
p. 1353-1361
|
artikel
|
| 7 |
A geometric approach to direct minimization
|
VAN VOORHIS, TROY
|
|
2002
|
|
11 |
p. 1713-1721
|
artikel
|
| 8 |
A molecular dynamics 'Maxwell Demon' experiment for granular mixtures
|
BARRAT, ALAIN
|
|
2003
|
|
11 |
p. 1713-1719
|
artikel
|
| 9 |
A Monte Carlo simulation study of associated liquid crystals
|
BERARDI, R.
|
|
1999
|
|
11 |
p. 1173-1184
|
artikel
|
| 10 |
Analytic MRCI gradient for excited states: formalism and application to the n-π* valence- and n-(3s,3p) Rydberg states of formaldehyde
|
LISCHKA, H.
|
|
2002
|
|
11 |
p. 1647-1658
|
artikel
|
| 11 |
A Pascal's triangle-like approach for the determination of characteristic polynomial coefficients of reciprocal graphs
|
MANDAL, BHOLANATH
|
|
1999
|
|
11 |
p. 1609-1611
|
artikel
|
| 12 |
A simulation study of vibrational relaxation of I-3 in liquids
|
ZHANG, F.S.
|
|
2003
|
|
11 |
p. 1641-1649
|
artikel
|
| 13 |
A structural analysis of concentrated, aggregated colloids under flow
|
SILBERT, L.E.
|
|
1999
|
|
11 |
p. 1667-1675
|
artikel
|
| 14 |
A theoretical study of the 21Ag ← 11Ag two-photon transition and its vibronic band in trans-stilbene
|
STÅLRING, JONNA
|
|
2002
|
|
11 |
p. 1791-1796
|
artikel
|
| 15 |
Benchmark calculations using the individually selecting configuration interaction method
|
STAMPFUSS, P.
|
|
2002
|
|
11 |
p. 1807-1812
|
artikel
|
| 16 |
Brueckner-type reference determinants in applications of coupled cluster methods to excited states
|
JANKOWSKI, KAROL
|
|
2002
|
|
11 |
p. 1741-1754
|
artikel
|
| 17 |
Calculated nuclear shielding surfaces in the water molecule; prediction and analysis of σ(O), σ(H) and σ(D) in water isotopomers
|
WIGGLESWORTH, R.D.
|
|
1999
|
|
11 |
p. 1595-1607
|
artikel
|
| 18 |
Charged-stabilized colloidal suspensions: counterion condensation and phase diagrams
|
DUFRECHE, J.-F.
|
|
2003
|
|
11 |
p. 1741-1759
|
artikel
|
| 19 |
Closed-loop liquid-liquid equilibria and the global phase behaviour of binary mixtures involving hard-sphere + van der Waals interactions
|
WANG, JI-LIN
|
|
2000
|
|
11 |
p. 715-723
|
artikel
|
| 20 |
Cluster-assisted generation of multiply charged ions in nanosecond laser ionization of seeded furan beam at 532 and 1064 nm
|
Niu, Dongmei
|
|
2008
|
|
11 |
p. 1389-1395
|
artikel
|
| 21 |
Computation and analysis of molecular Hartree—Fock momentum intracules
|
BESLEY, NICHOLAS A.
|
|
2002
|
|
11 |
p. 1763-1770
|
artikel
|
| 22 |
Computer simulation and replica Ornstein—Zernike integral equation studies of a hard-sphere dipolar fluid adsorbed into disordered porous media
|
FERNAUD, M.J.
|
|
2003
|
|
11 |
p. 1721-1731
|
artikel
|
| 23 |
Critical parameters of asymmetric primitive model electrolytes in the mean spherical approximation
|
GONZALEZ-TOVAR, ENRIQUE
|
|
1999
|
|
11 |
p. 1203-1206
|
artikel
|
| 24 |
Critical properties of non-spherical molecule fluids from virial expansion
|
JANECEK, JIRI
|
|
2000
|
|
11 |
p. 765-767
|
artikel
|
| 25 |
Crystal structure and 13C CP/MAS NMR of the p-xylene clathrate of Dianin's compound
|
ENRIGHT, G.D.
|
|
1999
|
|
11 |
p. 1193-1196
|
artikel
|
| 26 |
Deuteron NMR study of dynamics and order in the columnar phase of a fluorinated discotic liquid crystal
|
DONG, RONALD Y.
|
|
1999
|
|
11 |
p. 1165-1171
|
artikel
|
| 27 |
DFT study of sulfur centred radicals formed in 5-methylcytosine hemihydrate crystal doped with 5-methyl-2-thiocytosine
|
Gomzi, Vjeran
|
|
2008
|
|
11 |
p. 1419-1425
|
artikel
|
| 28 |
Diagrammatic structure of the general coupled cluster equations
|
MUSIAŁ, MONIKA
|
|
2002
|
|
11 |
p. 1867-1872
|
artikel
|
| 29 |
Distribution functions for a two-dimensional non-interacting quantum electron gas in an external magnetic field
|
LADO, F.
|
|
2003
|
|
11 |
p. 1635-1639
|
artikel
|
| 30 |
Dominique Levesque
|
HANSEN, JEAN-PIERRE
|
|
2003
|
|
11 |
p. 1555-1557
|
artikel
|
| 31 |
Dynamic pruned-enriched Rosenbluth method
|
COMBE, NICOLAS
|
|
2003
|
|
11 |
p. 1675-1682
|
artikel
|
| 32 |
Editorial Board
|
|
|
2002
|
|
11 |
p. 1
|
artikel
|
| 33 |
Editorial Board
|
|
|
2001
|
|
11 |
p. 1
|
artikel
|
| 34 |
Editorial Board
|
|
|
2003
|
|
11 |
p. 1
|
artikel
|
| 35 |
Electron correlation and the self-interaction error of density functional theory
|
POLO, VICTOR
|
|
2002
|
|
11 |
p. 1771-1790
|
artikel
|
| 36 |
Electronic current density expanded in natural orbitals
|
Greer, J. C.
|
|
2008
|
|
11 |
p. 1363-1367
|
artikel
|
| 37 |
Electrons in dry DNA from density functional calculations
|
ARTACHO, EMILIO
|
|
2003
|
|
11 |
p. 1587-1594
|
artikel
|
| 38 |
Electrostatic interactions between molecules from relaxed one-electron density matrices of the coupled cluster singles and doubles model
|
KORONA, TATIANA
|
|
2002
|
|
11 |
p. 1723-1734
|
artikel
|
| 39 |
Electrostatic interactions of charges and dipoles near a polarizable membrane
|
ALLEN, ROSALIND
|
|
2003
|
|
11 |
p. 1575-1585
|
artikel
|
| 40 |
Exchange interactions in Ti2Cl3-9 and the magnetic susceptibility tensor
|
CEULEMANS, ARNOUT
|
|
1999
|
|
11 |
p. 1197-1202
|
artikel
|
| 41 |
Experimental and theoretical study of dicyanocarbene C(CN)2
|
HAJGATO, BALAZS
|
|
2002
|
|
11 |
p. 1693-1702
|
artikel
|
| 42 |
Gallium derivatives of tetraborane(10): can bis(digallanyl) isomers exist?
|
RAMAKRISHNA, V.
|
|
2000
|
|
11 |
p. 745-750
|
artikel
|
| 43 |
High resolution vibration-rotation spectrum of the D2O molecule in the region near the 2ν1 + ν2 + ν3 absorption band
|
ZHENG, JING-JING
|
|
2001
|
|
11 |
p. 931-937
|
artikel
|
| 44 |
Instability of a system and its estimation in terms of the hybrid density functional theory method: a magnetic effective density functional (MEDF) approach
|
KITAGAWA, YASUTAKA
|
|
2002
|
|
11 |
p. 1829-1838
|
artikel
|
| 45 |
Interaction between solute molecules in medium density solvents
|
KUWAMOTO, KEN
|
|
2000
|
|
11 |
p. 725-736
|
artikel
|
| 46 |
Kapitza resistance at the liquid—solid interface
|
BARRAT, JEAN-LOUIS
|
|
2003
|
|
11 |
p. 1605-1610
|
artikel
|
| 47 |
Key properties of monohalogen substituted phenols: interpretation in terms of the electron localization function
|
SILVI, BERNARD
|
|
2002
|
|
11 |
p. 1659-1675
|
artikel
|
| 48 |
Laser-induced condensation in colloid—polymer mixtures
|
GOTZE, INGO O.
|
|
2003
|
|
11 |
p. 1651-1658
|
artikel
|
| 49 |
Links between microscopic and macroscopic fluid mechanics
|
HOOVER, WM. G.
|
|
2003
|
|
11 |
p. 1559-1573
|
artikel
|
| 50 |
Molecular simulations of grafted metal-chelating monolayers: methodology, structure and energy
|
Goujon, F.
|
|
2008
|
|
11 |
p. 1397-1411
|
artikel
|
| 51 |
MRCI study of the lowest electronic states of O2H+
|
SENENT, M.L.
|
|
1999
|
|
11 |
p. 1587-1594
|
artikel
|
| 52 |
Neutron diffraction and computer simulation study of liquid CS2 and CSe2
|
JOVARI, P.
|
|
1999
|
|
11 |
p. 1149-1156
|
artikel
|
| 53 |
On the diagnostic value of (S2) in Kohn-Sham density functional theory
|
GRAFENSTEIN, JURGEN
|
|
2001
|
|
11 |
p. 981-989
|
artikel
|
| 54 |
Orientational order in deposits of magnetic particles
|
TAVARES, J.M.
|
|
2003
|
|
11 |
p. 1659-1666
|
artikel
|
| 55 |
Parallelization of analytical Hartree—Fock and density functional theory Hessian calculations. Part I: parallelization of coupled-perturbed Hartree—Fock equations
|
KORAMBATH, PRAKASHAN P.
|
|
2002
|
|
11 |
p. 1755-1761
|
artikel
|
| 56 |
Phase equilibra in binary Lennard-Jones mixtures: phase diagram simulation
|
LOPES, J.CANONGIA
|
|
1999
|
|
11 |
p. 1649-1658
|
artikel
|
| 57 |
Real figure of two-dimensional spin-echo NMR spectra for a homonuclear two-spin system in rotating solids
|
KUWAHARA, DAISUKE
|
|
2001
|
|
11 |
p. 939-956
|
artikel
|
| 58 |
Recent progress in simulation of the ground state of many Boson systems
|
GALLI, D.E.
|
|
2003
|
|
11 |
p. 1697-1703
|
artikel
|
| 59 |
Role of initial complexes in 1,2-addition reactions of disilene derivatives
|
TAKAHASHI, MASAE
|
|
2002
|
|
11 |
p. 1703-1712
|
artikel
|
| 60 |
Searching for quarks: a quantum chemical assisted approach
|
BARBOSA, A.G. H.
|
|
2002
|
|
11 |
p. 1677-1680
|
artikel
|
| 61 |
Self-consistent quantum structure of diffuse helium atom clusters
|
Geltman, Sydney
|
|
2008
|
|
11 |
p. 1369-1373
|
artikel
|
| 62 |
Solvation properties of non-polar amino acids in water and methanol: a molecular dynamics study
|
RENZI, D.
|
|
2001
|
|
11 |
p. 913-922
|
artikel
|
| 63 |
Solvent effects on the static nuclear relaxation and the curvature hyperpolarizabilities of push-pull polyenes
|
Squitieri, Emilio
|
|
2008
|
|
11 |
p. 1341-1352
|
artikel
|
| 64 |
Spectroscopic study of the 61Πu state in Li2
|
Grochola, A.
|
|
2008
|
|
11 |
p. 1375-1378
|
artikel
|
| 65 |
Spectroscopy and dynamics of the isolated sp2 CH chromophore in trideuteroacetaldehyde CD3CHO as derived from extrapolated SDCI ab initio calculations
|
HA, TAE-KYU
|
|
2002
|
|
11 |
p. 1797-1805
|
artikel
|
| 66 |
Square-well fluid based decoupling approximation for system of hard non-spherical particles with spherical square-wells
|
VARGA, SZABOLCS
|
|
1999
|
|
11 |
p. 1695-1703
|
artikel
|
| 67 |
Statistical field theory for simple fluids: mean field and Gaussian approximations
|
CAILLOL, J.-M.
|
|
2003
|
|
11 |
p. 1617-1634
|
artikel
|
| 68 |
Statistical geometry of hard sphere systems: exact relations for additive and non-additive mixtures
|
CORTI, DAVID S.
|
|
1999
|
|
11 |
p. 1623-1635
|
artikel
|
| 69 |
Stress induced topological fluctuations in confined lamellar systems
|
BIBEN, THIERRY
|
|
2003
|
|
11 |
p. 1683-1696
|
artikel
|
| 70 |
Structure and thermodynamic properties of a polydisperse fluid in contact with a polydisperse matrix
|
JORGE, S.
|
|
2003
|
|
11 |
p. 1733-1740
|
artikel
|
| 71 |
Structure of phosphorus-selenium glasses: results from ab initio molecular dynamics simulations
|
SERGI, ALESSANDRO
|
|
2000
|
|
11 |
p. 701-707
|
artikel
|
| 72 |
Structures and stabilities of neutral and charged D5h X@C50 endohedral complexes
|
Sun, LiLi
|
|
2008
|
|
11 |
p. 1413-1418
|
artikel
|
| 73 |
Study of the ferromagnetic transition in a positionally frozen Heisenberg spin system
|
LOMBA, ENRIQUE
|
|
2003
|
|
11 |
p. 1667-1673
|
artikel
|
| 74 |
Substituent effects on gas-phase acidities of formic acid and its silicon and sulphur derivatives R - M(= X)XH(M = C., Si; X = O, S; R = H, F, CI, OH, NH2 and CH3)
|
REMKO, MILAN
|
|
2000
|
|
11 |
p. 709-714
|
artikel
|
| 75 |
Temperature dependence of thermodynamic properties of a polarizable potential model of water
|
JEDLOVSZKY, PAL
|
|
1999
|
|
11 |
p. 1157-1163
|
artikel
|
| 76 |
The absorption spectrum of 12C2D2 in the 10000-12500 cm-1 spectral region
|
WEIRAUCH, G.
|
|
2001
|
|
11 |
p. 969-980
|
artikel
|
| 77 |
The adsorption of argon on ZnO at 77 K
|
MARINELLI, FRANCIS
|
|
1999
|
|
11 |
p. 1207-1224
|
artikel
|
| 78 |
The change in phase behaviour and orientational order of solid N2 at high pressure under the influence of Ar: a simulation study
|
VAN KLAVEREN, E.P.
|
|
1999
|
|
11 |
p. 1613-1622
|
artikel
|
| 79 |
The concentration dependence of the proton chemical shift and the deuterium quadrupole coupling parameter for binary solutions of ethanol
|
FERRIS, THOMAS D.
|
|
2000
|
|
11 |
p. 737-744
|
artikel
|
| 80 |
The effect of pressure on hydrogen bonding in water: IR study of νOD HDO at pressures of up to 1500 bar
|
GORBATY, YU. E.
|
|
1999
|
|
11 |
p. 1659-1665
|
artikel
|
| 81 |
The electrostatic properties of water molecules in condensed phases: an ab initio study
|
SITE, L.DELLE
|
|
1999
|
|
11 |
p. 1683-1693
|
artikel
|
| 82 |
The equivalent potential of water molecules for electronic structure of alanine
|
Yan, Shu
|
|
2008
|
|
11 |
p. 1427-1439
|
artikel
|
| 83 |
The Fisher-Widom line for systems with low melting temperature
|
TARAZONA, P.
|
|
2003
|
|
11 |
p. 1595-1603
|
artikel
|
| 84 |
The gas phase acidities of substituted silanoic acids
|
REMKO, MILAN
|
|
1999
|
|
11 |
p. 1677-1681
|
artikel
|
| 85 |
Theoretical calculation of the structure of a polarizable-ionic fluid
|
GRAY-WEALE, ANGUS
|
|
2003
|
|
11 |
p. 1761-1779
|
artikel
|
| 86 |
Theoretical study and rate constant calculation for the O(3P) + C2H5CN reaction
|
Sun, Jingyu
|
|
2008
|
|
11 |
p. 1379-1387
|
artikel
|
| 87 |
Theoretical study of excited state proton transfer in pyrrole-2-carboxylic acid
|
Sahoo, Dibakar
|
|
2008
|
|
11 |
p. 1441-1449
|
artikel
|
| 88 |
Theoretical study of hyperfine coupling constants and electron spin g factors for X2Σ+ diatomics from Groups 1 and 2
|
BRUNA, PABLO J.
|
|
2002
|
|
11 |
p. 1681-1691
|
artikel
|
| 89 |
Theoretical study on second hyperpolarizability for cationic pyridine derivatives
|
YAMADA, SATORU
|
|
2002
|
|
11 |
p. 1839-1846
|
artikel
|
| 90 |
Theory of the nucleation of protein macromolecular ions
|
BAIRD, JAMES K.
|
|
2002
|
|
11 |
p. 1855-1866
|
artikel
|
| 91 |
The polarization energy of normal liquid 3He
|
ZONG, F.H.
|
|
2003
|
|
11 |
p. 1705-1711
|
artikel
|
| 92 |
The pseudo-Jahn—Teller effect: a CASSCF diagnostic
|
BEARPARK, MICHAEL J.
|
|
2002
|
|
11 |
p. 1735-1739
|
artikel
|
| 93 |
The QM/MM approach for wavefunctions, energies and response functions within self-consistent field and coupled cluster theories
|
KONGSTED, JACOB
|
|
2002
|
|
11 |
p. 1813-1828
|
artikel
|
| 94 |
The structure and energetics of carbon-nitrogen clusters
|
BELBRUNO, JOSEPH J.
|
|
2001
|
|
11 |
p. 957-967
|
artikel
|
| 95 |
Three-body interaction-induced light scattering in krypton gas: a computer simulation of the spectral line shapes
|
TEBOUL, VICTOR
|
|
1999
|
|
11 |
p. 1637-1647
|
artikel
|
| 96 |
Vapour-liquid equilibrium of fluids composed by oblate molecules
|
Gamez, Francisco
|
|
2008
|
|
11 |
p. 1331-1339
|
artikel
|
| 97 |
Vapour-liquid equilibrium of the charged Yukawa fluid from Gibbs ensemble Monte Carlo simulations and the mean spherical approximation
|
KRISTOF, TAMAS
|
|
2003
|
|
11 |
p. 1611-1616
|
artikel
|
| 98 |
Where do the H atoms reside in PdHx systems?
|
CAPUTO, RICCARDA
|
|
2003
|
|
11 |
p. 1781-1787
|
artikel
|
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