| nr |
titel |
auteur |
tijdschrift |
jaar |
jaarg. |
afl. |
pagina('s) |
type |
| 1 |
Ab initio potential energy curve for the helium atom pair and thermophysical properties of dilute helium gas. I. Helium-helium interatomic potential
|
Hellmann, Robert
|
|
2007
|
|
23-24 |
p. 3013-3023
|
artikel
|
| 2 |
Ab initio potential energy curve for the helium atom pair and thermophysical properties of the dilute helium gas. II. Thermophysical standard values for low-density helium
|
Bich, Eckard
|
|
2007
|
|
23-24 |
p. 3035-3049
|
artikel
|
| 3 |
Ab initio study of the hyperfine structure of the X2Π electronic state of HCCS
|
Mladenovic, Milena
|
|
2004
|
|
23-24 |
p. 2623-2634
|
artikel
|
| 4 |
Absolute line intensities in the ν1 + 3ν3 band of 12C2H2 by laser photoacoustic spectroscopy and Fourier transform spectroscopy
|
HERREGODTS, F.
|
|
2003
|
|
23-24 |
p. 3427-3438
|
artikel
|
| 5 |
A comparison of polarization and bond functions for density functional calculations
|
Bruun, Jesper
|
|
2004
|
|
23-24 |
p. 2559-2562
|
artikel
|
| 6 |
Activation of anti-cancer drug cisplatin — is the activated complex fully aquated?
|
Raber, Johan
|
|
2004
|
|
23-24 |
p. 2537-2544
|
artikel
|
| 7 |
A mathematical and computational review of Hartree-Fock SCF methods in quantum chemistry
|
Echenique, Pablo
|
|
2007
|
|
23-24 |
p. 3057-3098
|
artikel
|
| 8 |
An ab initio quantum chemical investigation of the error-coding model of nucleotide alphabet composition
|
DONAILL, DONALL MAC
|
|
2003
|
|
23-24 |
p. 3529-3530
|
artikel
|
| 9 |
Analytical equations of state for multi-Yukawa fluids based on the Ross variational perturbation theory and the Percus-Yevick radial distribution function of hard spheres
|
Sun, Jiu-Xun
|
|
2007
|
|
23-24 |
p. 3139-3144
|
artikel
|
| 10 |
A parallel multi-configuration self-consistent field algorithm
|
Fletcher, GD
|
|
2007
|
|
23-24 |
p. 2971-2976
|
artikel
|
| 11 |
A posteriori Brillouin—Wigner correction of limited multireference configuration interaction: analysis for an (H2)4 cluster model
|
HUBAC˘, I.
|
|
2003
|
|
23-24 |
p. 3493-3511
|
artikel
|
| 12 |
Benchmarking ethylene and ethane: second-order Møller-Plesset pair energies for localized molecular orbitals
|
Samson, Claire C. M.
|
|
2004
|
|
23-24 |
p. 2499-2510
|
artikel
|
| 13 |
Coarse-grained model for gold nanocrystals with an organic capping layer
|
Schapotschnikow, Philipp
|
|
2007
|
|
23-24 |
p. 3177-3184
|
artikel
|
| 14 |
Combining rule for interaction energies of the (CO)2, (N2)2 and CO-N2 complexes
|
FISER, J.
|
|
2003
|
|
23-24 |
p. 3409-3418
|
artikel
|
| 15 |
Comment on 'Variational calculations of vibrational energy levels for XY4 molecules: 2. Bending states of methane' [2002, Molec. Phys., 100, 1623]
|
MLADENOVIC, MIRJANA
|
|
2003
|
|
23-24 |
p. 3527-3528
|
artikel
|
| 16 |
Complete characterization of the water dimer vibrational ground state and testing the VRT(ASP-W)III, SAPT-5st, and VRT(MCY-5f) surfaces
|
KEUTSCH, FRANK N.
|
|
2003
|
|
23-24 |
p. 3477-3492
|
artikel
|
| 17 |
Direct correlation function of the hard-sphere fluid
|
Tejero, C. F.
|
|
2007
|
|
23-24 |
p. 2999-3004
|
artikel
|
| 18 |
Discordant results on the FeO+ + H2 reaction reconciled by quantum Monte Carlo theory
|
Matxain, Jon M.
|
|
2004
|
|
23-24 |
p. 2635-2637
|
artikel
|
| 19 |
Do coupling constants and chemical shifts provide evidence for the existence of resonance-assisted hydrogen bonds?
|
Alkorta, Ibon
|
|
2004
|
|
23-24 |
p. 2563-2574
|
artikel
|
| 20 |
Dynamically based fitting law for cross-sections of vibrational energy transfer
|
STREKALOV, M.L.
|
|
2003
|
|
23-24 |
p. 3401-3408
|
artikel
|
| 21 |
Editorial Board
|
|
|
2003
|
|
23-24 |
p. 1
|
artikel
|
| 22 |
Electronic states of the c is - and trans - H3ONO molecules: a CASPT2 study
|
Yu, S. -Y.
|
|
2007
|
|
23-24 |
p. 2977-2986
|
artikel
|
| 23 |
Electronic structure of vanadium and chromium carbide cations, VC+ and CrC+. Ground and low-lying states
|
Kerkines, Ioannis S. K.
|
|
2004
|
|
23-24 |
p. 2451-2466
|
artikel
|
| 24 |
Erratum: Probing intermolecular communication via lattice phonons with time-resolved coherent anti-Stokes Raman scattering
|
Rohrdanz, M. A.
|
|
2007
|
|
23-24 |
p. 3187
|
artikel
|
| 25 |
Excitation energies of some d1 systems calculated using time-dependent density functional theory: an implementation of open-shell TDDFT theory for doublet-doublet excitations
|
Wang, Fan
|
|
2004
|
|
23-24 |
p. 2585-2595
|
artikel
|
| 26 |
Experimental, semi-experimental and ab initio equilibrium structures
|
Demaison, J.
|
|
2007
|
|
23-24 |
p. 3109-3138
|
artikel
|
| 27 |
Forward scattering theory of electric-field-gradient-induced birefringence
|
RAAB, R.E.
|
|
2003
|
|
23-24 |
p. 3467-3475
|
artikel
|
| 28 |
Index of Authors
|
|
|
2003
|
|
23-24 |
p. 3531-3545
|
artikel
|
| 29 |
Influence of external factors on the self-assembly of two structurally related antidepressant drugs: a thermodynamic study
|
GUTIERREZ-PICHEL, MANUEL
|
|
2003
|
|
23-24 |
p. 3455-3465
|
artikel
|
| 30 |
Infrared spectroscopy of particulate matter: between molecular clusters and bulk
|
SIGNORELL, RUTH
|
|
2003
|
|
23-24 |
p. 3385-3399
|
artikel
|
| 31 |
MCQDPT studies of beryllium molecule in cylindrical harmonic confining potential
|
Lo, John M. H.
|
|
2004
|
|
23-24 |
p. 2511-2519
|
artikel
|
| 32 |
Molecular dynamics study of roughness and stress evolution using a Lennard-Jones potential
|
Zientarski, T.
|
|
2007
|
|
23-24 |
p. 3099-3107
|
artikel
|
| 33 |
Molecular formation of [(dtμ)pee] in resonance positions
|
Gheisari, R.
|
|
2007
|
|
23-24 |
p. 2927-2933
|
artikel
|
| 34 |
Negative viscosity due to magnetic properties of a non-dilute suspension composed of ferromagnetic rod-like particles with magnetic moment normal to the particle axis
|
Satoh, Akira
|
|
2007
|
|
23-24 |
p. 3145-3153
|
artikel
|
| 35 |
New classes of non-iterative energy corrections to multi-reference coupled-cluster energies
|
Kowalski, Karol
|
|
2004
|
|
23-24 |
p. 2425-2449
|
artikel
|
| 36 |
New imine compounds and their copper complexes: synthesis, characterization and comparative investigations of morphologic, mesomorphic, thermotropic, thermo-optical and thermodynamical properties
|
Yorur, Ciğdem
|
|
2007
|
|
23-24 |
p. 2961-2970
|
artikel
|
| 37 |
NMR J(C,C) scalar coupling analysis of the effects of substituents on the keto-enol tautomeric equilibrium in 2-OH-n-X-pyridines. An experimental and DFT study
|
De Kowalewski, Dora G.
|
|
2004
|
|
23-24 |
p. 2607-2615
|
artikel
|
| 38 |
14N pulsed nuclear quadrupole resonance. 3. Effect of a pulse train. Optimal conditions for data averaging
|
Ferrari, M.
|
|
2007
|
|
23-24 |
p. 3005-3012
|
artikel
|
| 39 |
Observation of the R(0.5) 2Π1/2 transition of 15N18O in helium nanodroplets
|
Metzelthin, Anja
|
|
2007
|
|
23-24 |
p. 3025-3027
|
artikel
|
| 40 |
On the Arnold cat map and periodic boundary conditions for planar elongational flow
|
HUNT, THOMAS A.
|
|
2003
|
|
23-24 |
p. 3445-3454
|
artikel
|
| 41 |
On the definition of the disjoining pressure of a wedge-shaped film
|
Rusanov, A. I.
|
|
2007
|
|
23-24 |
p. 3185-3186
|
artikel
|
| 42 |
Parallel implementation of Hartree-Fock and density functional theory analytical second derivatives
|
Baker, Jon
|
|
2004
|
|
23-24 |
p. 2475-2484
|
artikel
|
| 43 |
Performance of the OPBE exchange-correlation functional
|
Swart, Marcel
|
|
2004
|
|
23-24 |
p. 2467-2474
|
artikel
|
| 44 |
Phase diagrams and surface properties of modified water models
|
Alejandre, J.
|
|
2007
|
|
23-24 |
p. 3029-3033
|
artikel
|
| 45 |
Potential high-energy compounds: H2N5M1∼2N5H2 (M = Be, Mg, Ca, Zn, and Cd)
|
Zhang, Yan
|
|
2007
|
|
23-24 |
p. 2951-2959
|
artikel
|
| 46 |
Scientific biography
|
Handy, Nicholas Charles
|
|
2004
|
|
23-24 |
p. 2395-2397
|
artikel
|
| 47 |
SiH2, a critical study
|
Kalemos, Apostolos
|
|
2004
|
|
23-24 |
p. 2597-2606
|
artikel
|
| 48 |
Solvent rearrangement for an excited electron of the iodide-water pentamer
|
Lee, Han Myoung
|
|
2004
|
|
23-24 |
p. 2485-2489
|
artikel
|
| 49 |
Solving polynomial equations for chemical problems using Grobner bases
|
Minimair, Manfred
|
|
2004
|
|
23-24 |
p. 2521-2535
|
artikel
|
| 50 |
Statistical mechanics of inhomogeneous model colloid—polymer mixtures
|
BRADER, JOSEPH M.
|
|
2003
|
|
23-24 |
p. 3349-3384
|
artikel
|
| 51 |
Structures and stabilities of endo- and exohedral Si20H20 derivatives: X@Si20H20 and XSi20H20, X = H + , H, N, P, C - , and Si -
|
Sun, L.
|
|
2007
|
|
23-24 |
p. 2945-2949
|
artikel
|
| 52 |
Studies on differential cross-sections of e-N2 scattering
|
Dai, Wei
|
|
2007
|
|
23-24 |
p. 2935-2944
|
artikel
|
| 53 |
Surface tension of normal and branched alkanes
|
Ismail, Ahmed E.
|
|
2007
|
|
23-24 |
p. 3155-3163
|
artikel
|
| 54 |
The free energy of a reaction coordinate at multiple constraints: a concise formulation
|
SCHLITTER, JURGEN
|
|
2003
|
|
23-24 |
p. 3439-3443
|
artikel
|
| 55 |
The internal coordinate path Hamiltonian; application to methanol and malonaldehyde
|
TEW, DAVID P.
|
|
2003
|
|
23-24 |
p. 3513-3525
|
artikel
|
| 56 |
The molecular physics lecture 2004: (i) Density functional theory, (ii) Quantum Monte Carlo
|
Handy, Nicholas C.
|
|
2004
|
|
23-24 |
p. 2399-2409
|
artikel
|
| 57 |
Theoretical study of the electron density distributions of glycyl-L-threonine dihydrate
|
Yu, Ning
|
|
2004
|
|
23-24 |
p. 2545-2557
|
artikel
|
| 58 |
Theoretical study of the photodissociation of low lying excited states of hydrogen peroxide
|
Liu, Ya-Jun
|
|
2004
|
|
23-24 |
p. 2575-2584
|
artikel
|
| 59 |
Theoretical study of the secondary structures of unionized Poly(γ-D-glutamic acid)
|
Gao, Yi
|
|
2004
|
|
23-24 |
p. 2491-2498
|
artikel
|
| 60 |
Theoretical study of the Wanzlick equilibrium
|
Cheng, Mu-Jeng
|
|
2004
|
|
23-24 |
p. 2617-2621
|
artikel
|
| 61 |
The quadrupole-quadrupole polarizability of a non-magnetic molecule
|
Raab, R. E.
|
|
2007
|
|
23-24 |
p. 3051-3056
|
artikel
|
| 62 |
Thermodynamic properties for the triangular-well fluid
|
Betancourt-Cardenas, F. F.
|
|
2007
|
|
23-24 |
p. 2987-2998
|
artikel
|
| 63 |
The rotational dependence of the Renner-Teller interaction: a new term in the effective Hamiltonian for linear triatomic molecules in Π electronic states
|
BROWN, JOHN M.
|
|
2003
|
|
23-24 |
p. 3419-3426
|
artikel
|
| 64 |
Time evolution of average rotation axis directions and mean rotation angles of pressurized liquid methyl iodide by molecular dynamics simulation
|
Rothschild, W. G.
|
|
2007
|
|
23-24 |
p. 3165-3175
|
artikel
|
| 65 |
Variational vibrational calculations using high-order anharmonic force fields
|
Czako, Gabor
|
|
2004
|
|
23-24 |
p. 2411-2423
|
artikel
|
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