nr |
titel |
auteur |
tijdschrift |
jaar |
jaarg. |
afl. |
pagina('s) |
type |
1 |
A computational study of the electron detachment energies of Al2As2- and Al3As3-
|
ARCHIBONG, EDET F. |
|
2003 |
|
17 |
p. 2785-2792 |
artikel |
2 |
An ab initio quantum chemical investigation of the error-coding model of nucleotide alphabet composition
|
DONAILL, DONALL Mac |
|
2003 |
|
17 |
p. 2755-2762 |
artikel |
3 |
Anhydride formation is not a valid mechanism for peptide cleavage by carboxypeptidase-A: a semiempirical reaction pathway study
|
VARDI-KILSHTAIN, ALEXANDRA |
|
2003 |
|
17 |
p. 2715-2724 |
artikel |
4 |
An introduction to the theory of local mode vibrations
|
Jensen, Per |
|
2000 |
|
17 |
p. 1253-1285 |
artikel |
5 |
A study of quantum error correction by geometric algebra and liquid-state NMR spectroscopy
|
Sharf, Y. |
|
2000 |
|
17 |
p. 1347-1363 |
artikel |
6 |
Binary hard-sphere solute-solvent radial distribution function in the colloidal limit: exact calculation from an equation of state
|
VIDUNA, D. |
|
2002 |
|
17 |
p. 2815-2821 |
artikel |
7 |
Brownian dynamics simulation of electrostatically interacting proteins
|
ERMAKOVA, E. |
|
2002 |
|
17 |
p. 2849-2855 |
artikel |
8 |
Comparison of the LMCT resonance Raman spectra of PdCl2(PCy3)2 and PdCl2(PPh3)2: effect of the phenyl versus cyclohexyl substituents on the LMCT excited state
|
Leung, King Hung |
|
2000 |
|
17 |
p. 1323-1330 |
artikel |
9 |
Computational evaluation of Henry's constants and isosteric heats of sorption for Lennard-Jones sorbates in Na-Y zeolite
|
KAR, SUDESHNA |
|
2001 |
|
17 |
p. 1517-1521 |
artikel |
10 |
Critical temperature of infinitely long chains from Wertheim's perturbation theory
|
Vega, C. |
|
2000 |
|
17 |
p. 1295-1308 |
artikel |
11 |
Determination of the rotation-diffusion tensor orientation from NMR 13C-1H cross-relaxation rates
|
WALKER, O. |
|
2002 |
|
17 |
p. 2755-2761 |
artikel |
12 |
Direct calculation of bubble points for alkane mixtures by molecular simulation
|
UNGERER, P. |
|
2001 |
|
17 |
p. 1423-1434 |
artikel |
13 |
DYNGA: a general purpose QM-MM-MD program. I. Application to water
|
PARKER, CLAUDIA L. |
|
2003 |
|
17 |
p. 2659-2668 |
artikel |
14 |
Editorial Board
|
|
|
2002 |
|
17 |
p. 1 |
artikel |
15 |
Editorial Board
|
|
|
2001 |
|
17 |
p. 1 |
artikel |
16 |
Editorial Board
|
|
|
2003 |
|
17 |
p. 1 |
artikel |
17 |
Electron correlation effects in N2 and CO studied by X-ray scattering and CISD calculations
|
WATANABE, NOBORU |
|
2002 |
|
17 |
p. 2839-2847 |
artikel |
18 |
Enhancement factors in semi-empirical exchange-correlation functionals
|
Menconi, Giuseppina |
|
2005 |
|
17 |
p. 2397-2405 |
artikel |
19 |
Excess properties of Lennard-Jones binary mixtures from computer simulation and theory
|
BLAS, FELIPE J. |
|
2002 |
|
17 |
p. 2823-2838 |
artikel |
20 |
Experimental and theoretical spin-spin coupling constants for [15N] formamide
|
HANSEN, M.J. |
|
2002 |
|
17 |
p. 2807-2814 |
artikel |
21 |
Extreme tunnelling in methylamine dehydrogenase revealed by hybrid QM/MM calculations: potential energy surface profile for methylamine and ethanolamine substrates and kinetic isotope effect values
|
TRESADERN, GARY |
|
2003 |
|
17 |
p. 2775-2784 |
artikel |
22 |
Finite-temperature properties of the muonium substituted ethyl radical CH2MuCH2: nuclear degrees of freedom and hyperfine splitting constants
|
Bohm, Michael C. |
|
2005 |
|
17 |
p. 2407-2436 |
artikel |
23 |
High-resolution FTIR spectroscopy of the Coriolis interacting nu3 and nu9 fundamentals of methylene fluoride-d2
|
Goh, K. L. |
|
2000 |
|
17 |
p. 1343-1346 |
artikel |
24 |
Hydrophobic/hydrophilic solvation: inferences from Monte Carlo simulations and experiments
|
STONE, MATTHEW T. |
|
2002 |
|
17 |
p. 2773-2792 |
artikel |
25 |
Insights into enzyme catalysis from QM/MM modelling: transition state stabilization in chorismate mutase
|
RANAGHAN, KARA E. |
|
2003 |
|
17 |
p. 2695-2714 |
artikel |
26 |
Intersecting conical intersection seams in tetra-atomic molecules: the S1-S0 internal conversion in HNCO
|
YARKONY, DAVID R. |
|
2001 |
|
17 |
p. 1463-1467 |
artikel |
27 |
Kinetics of supersaturation decay in the crystallization of lysozyme
|
KIM, Y.W. |
|
2003 |
|
17 |
p. 2677-2686 |
artikel |
28 |
Large magnetic field effect on back electron transfer from uncharged radical to its cationic partner in anionic micelle
|
PARUI, PARTHA PRATIM |
|
2002 |
|
17 |
p. 2895-2901 |
artikel |
29 |
Laser-induced shifts and splittings of hyperfine structure lines in electron spin resonance spectra of 35Cl atoms
|
ZHENG, REN-HUI |
|
2002 |
|
17 |
p. 2745-2753 |
artikel |
30 |
Lifetime measurements of the C1Π1 and B3Pi1 electronic states of InCl by laser induced fluorescence
|
Li, Yunjing |
|
2000 |
|
17 |
p. 1365-1367 |
artikel |
31 |
Low-lying excited states and photodissociation studies of cis-BrONO
|
Lesar, Antonija |
|
2005 |
|
17 |
p. 2375-2380 |
artikel |
32 |
Measurement of chemical potentials of systems with strong excluded volume interactions by computing the density of states
|
VLUGT, THIJS J. H. |
|
2002 |
|
17 |
p. 2763-2771 |
artikel |
33 |
Measurement of the electric dipole moment of NO (X2 Π ν = 0,1) by mid-infrared laser magnetic resonance spectroscopy
|
LIU, YUYAN |
|
2001 |
|
17 |
p. 1457-1461 |
artikel |
34 |
Modelling the metabolic action of human and rat CYP1A2 and its relationship with the carcinogenicity of heterocyclic amines
|
DA FONSECA, RUTE |
|
2003 |
|
17 |
p. 2731-2741 |
artikel |
35 |
Multichannel quantum defect theory simulations of the Rydberg spectra of HCO
|
Brownbill, S. J. |
|
2005 |
|
17 |
p. 2347-2357 |
artikel |
36 |
New accurate binary hard sphere mixture radial distribution functions at contact and a new equation of state
|
VIDUNA, D. |
|
2002 |
|
17 |
p. 2903-2905 |
artikel |
37 |
On some empirical expressions of the contact values of the pair distribution functions and fluid-fluid phase separation in hard sphere mixtures
|
REGNAUT, C. |
|
2002 |
|
17 |
p. 2907 |
artikel |
38 |
Outer-sphere nuclear spin relaxation in paramagnetic systems: a low-field theory
|
KRUK, DANUTA |
|
2001 |
|
17 |
p. 1435-1445 |
artikel |
39 |
Photodissociation of state selected BrCl+ cations: branching ratios and angular anisotropies of the Br+ product forming channels
|
Vieuxmaire, O. P. J. |
|
2005 |
|
17 |
p. 2437-2452 |
artikel |
40 |
Poiseuille flow of a micropolar fluid
|
DELHOMMELLE, JEROME |
|
2002 |
|
17 |
p. 2857-2865 |
artikel |
41 |
Protein denaturation in vacuo: intrinsic unfolding pathways associated with the native tertiary structure of lysozyme
|
ARTECA, GUSTAVO A. |
|
2003 |
|
17 |
p. 2743-2753 |
artikel |
42 |
Reorientational dynamics in a liquid organized system: Brillouin and depolarized Rayleigh scattering experiments in 1-octanol
|
PAOLANTONI, MARCO |
|
2001 |
|
17 |
p. 1493-1502 |
artikel |
43 |
Seeking for binding determinants of the prion protein to human plasminogen
|
MENZIANI, M.C. |
|
2003 |
|
17 |
p. 2763-2773 |
artikel |
44 |
Simulation study of N2 overtone solvent shifts using improved potentials
|
Alessi, Nick |
|
2005 |
|
17 |
p. 2381-2396 |
artikel |
45 |
Special Issue in High Resolution Molecular Spectroscopy
|
Meerts, W. Leo |
|
2001 |
|
17 |
p. 1523 |
artikel |
46 |
Spectra of carbon disulphide in the 3400-4400 cm-1 region by Fourier transform spectroscopy
|
BLANQUET, GHISLAIN |
|
2001 |
|
17 |
p. 1469-1484 |
artikel |
47 |
Spin-lattice relaxation in 13CH3 compounds: application to 13C enriched aspirin
|
KANKAANPAA, M. |
|
2002 |
|
17 |
p. 2877-2893 |
artikel |
48 |
Structure of fluid interfaces: an integral equation study
|
Iatsevitch, Stanislav |
|
2000 |
|
17 |
p. 1309-1322 |
artikel |
49 |
Studies on full vibrational spectra and dissociation energies of some diatomic molecular electronic states using algebraic approaches
|
Sun, Weiguo |
|
2005 |
|
17 |
p. 2335-2345 |
artikel |
50 |
Study on the (1, 2) and (2, 3) bands in the comet-tail system of 12C16O+ by optical heterodyne magnetic rotation enhanced velocity modulation spectroscopy
|
ZHUANG, HUA |
|
2001 |
|
17 |
p. 1447-1455 |
artikel |
51 |
Tests of the empirical potential structure refinement method and a new method of application to neutron diffraction data on water
|
SOPER, A.K. |
|
2001 |
|
17 |
p. 1503-1516 |
artikel |
52 |
The correlations in a star molecule fluid. Integral equation theory and Monte Carlo study
|
Duda, Yurko |
|
2000 |
|
17 |
p. 1287-1293 |
artikel |
53 |
The effects of particle softness on the dynamics of molecular and colloidal systems
|
Branka, A. C. |
|
2005 |
|
17 |
p. 2359-2373 |
artikel |
54 |
The importance of the asymptotic exchange-correlation potential in density functional theory
|
TOZER, DAVID J. |
|
2003 |
|
17 |
p. 2669-2675 |
artikel |
55 |
The non-coincidence effect in binary mixtures: is a sign inversion with dilution fake or reality?
|
GIORGINI, M.G. |
|
2001 |
|
17 |
p. 1485-1492 |
artikel |
56 |
Theoretical determination of the 1H NMR spectrum of ethanol
|
Borowski, Piotr |
|
2000 |
|
17 |
p. 1331-1341 |
artikel |
57 |
Theoretical study of rearrangements in water dimer and trimer
|
TAKETSUGU, TETSUYA |
|
2002 |
|
17 |
p. 2793-2806 |
artikel |
58 |
The role of water in the design of glycosidic linkage flexibility
|
NAIDOO, KEVIN J. |
|
2003 |
|
17 |
p. 2687-2694 |
artikel |
59 |
7th Liblice Conference on the Statistical Mechanics of Liquids, Stately Manor Trest, Czech Republic, 11-16 June 2006, http://www.icpf.cas.cz/theory/Liblice
|
|
|
2005 |
|
17 |
p. 2455 |
artikel |
60 |
Towards an anisotropic bead-spring model for polymers: a Gay-Berne parametrization for benzene
|
WALSH, T.R. |
|
2002 |
|
17 |
p. 2867-2876 |
artikel |
61 |
Tryptamine in the gas phase. A high resolution laser study of the structural and dynamic properties of its ground and electronically excited states
|
Nguyen, T. V. |
|
2005 |
|
17 |
p. 2453 |
artikel |
62 |
Vibrational spectroscopy of structural defects in oligothiophenes
|
YURTSEVER, ERSIN |
|
2003 |
|
17 |
p. 2725-2729 |
artikel |
63 |
Viscosity and thermal conductivity from non-conformal potentials. I Theory and application to noble gases
|
Ramos, Jesus Eloy |
|
2005 |
|
17 |
p. 2323-2334 |
artikel |
64 |
(William) Graham Richards
|
HOWARD, BRIAN J. |
|
2003 |
|
17 |
p. 2647-2657 |
artikel |