| no |
title |
author |
magazine |
year |
volume |
issue |
page(s) |
type |
| 1 |
A computational study of the electron detachment energies of Al2As2- and Al3As3-
|
ARCHIBONG, EDET F.
|
|
2003
|
|
17 |
p. 2785-2792
|
article
|
| 2 |
An ab initio quantum chemical investigation of the error-coding model of nucleotide alphabet composition
|
DONAILL, DONALL Mac
|
|
2003
|
|
17 |
p. 2755-2762
|
article
|
| 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
|
article
|
| 4 |
An introduction to the theory of local mode vibrations
|
Jensen, Per
|
|
2000
|
|
17 |
p. 1253-1285
|
article
|
| 5 |
A study of quantum error correction by geometric algebra and liquid-state NMR spectroscopy
|
Sharf, Y.
|
|
2000
|
|
17 |
p. 1347-1363
|
article
|
| 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
|
article
|
| 7 |
Brownian dynamics simulation of electrostatically interacting proteins
|
ERMAKOVA, E.
|
|
2002
|
|
17 |
p. 2849-2855
|
article
|
| 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
|
article
|
| 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
|
article
|
| 10 |
Critical temperature of infinitely long chains from Wertheim's perturbation theory
|
Vega, C.
|
|
2000
|
|
17 |
p. 1295-1308
|
article
|
| 11 |
Determination of the rotation-diffusion tensor orientation from NMR 13C-1H cross-relaxation rates
|
WALKER, O.
|
|
2002
|
|
17 |
p. 2755-2761
|
article
|
| 12 |
Direct calculation of bubble points for alkane mixtures by molecular simulation
|
UNGERER, P.
|
|
2001
|
|
17 |
p. 1423-1434
|
article
|
| 13 |
DYNGA: a general purpose QM-MM-MD program. I. Application to water
|
PARKER, CLAUDIA L.
|
|
2003
|
|
17 |
p. 2659-2668
|
article
|
| 14 |
Editorial Board
|
|
|
2002
|
|
17 |
p. 1
|
article
|
| 15 |
Editorial Board
|
|
|
2001
|
|
17 |
p. 1
|
article
|
| 16 |
Editorial Board
|
|
|
2003
|
|
17 |
p. 1
|
article
|
| 17 |
Electron correlation effects in N2 and CO studied by X-ray scattering and CISD calculations
|
WATANABE, NOBORU
|
|
2002
|
|
17 |
p. 2839-2847
|
article
|
| 18 |
Enhancement factors in semi-empirical exchange-correlation functionals
|
Menconi, Giuseppina
|
|
2005
|
|
17 |
p. 2397-2405
|
article
|
| 19 |
Excess properties of Lennard-Jones binary mixtures from computer simulation and theory
|
BLAS, FELIPE J.
|
|
2002
|
|
17 |
p. 2823-2838
|
article
|
| 20 |
Experimental and theoretical spin-spin coupling constants for [15N] formamide
|
HANSEN, M.J.
|
|
2002
|
|
17 |
p. 2807-2814
|
article
|
| 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
|
article
|
| 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
|
article
|
| 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
|
article
|
| 24 |
Hydrophobic/hydrophilic solvation: inferences from Monte Carlo simulations and experiments
|
STONE, MATTHEW T.
|
|
2002
|
|
17 |
p. 2773-2792
|
article
|
| 25 |
Insights into enzyme catalysis from QM/MM modelling: transition state stabilization in chorismate mutase
|
RANAGHAN, KARA E.
|
|
2003
|
|
17 |
p. 2695-2714
|
article
|
| 26 |
Intersecting conical intersection seams in tetra-atomic molecules: the S1-S0 internal conversion in HNCO
|
YARKONY, DAVID R.
|
|
2001
|
|
17 |
p. 1463-1467
|
article
|
| 27 |
Kinetics of supersaturation decay in the crystallization of lysozyme
|
KIM, Y.W.
|
|
2003
|
|
17 |
p. 2677-2686
|
article
|
| 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
|
article
|
| 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
|
article
|
| 30 |
Lifetime measurements of the C1Π1 and B3Pi1 electronic states of InCl by laser induced fluorescence
|
Li, Yunjing
|
|
2000
|
|
17 |
p. 1365-1367
|
article
|
| 31 |
Low-lying excited states and photodissociation studies of cis-BrONO
|
Lesar, Antonija
|
|
2005
|
|
17 |
p. 2375-2380
|
article
|
| 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
|
article
|
| 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
|
article
|
| 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
|
article
|
| 35 |
Multichannel quantum defect theory simulations of the Rydberg spectra of HCO
|
Brownbill, S. J.
|
|
2005
|
|
17 |
p. 2347-2357
|
article
|
| 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
|
article
|
| 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
|
article
|
| 38 |
Outer-sphere nuclear spin relaxation in paramagnetic systems: a low-field theory
|
KRUK, DANUTA
|
|
2001
|
|
17 |
p. 1435-1445
|
article
|
| 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
|
article
|
| 40 |
Poiseuille flow of a micropolar fluid
|
DELHOMMELLE, JEROME
|
|
2002
|
|
17 |
p. 2857-2865
|
article
|
| 41 |
Protein denaturation in vacuo: intrinsic unfolding pathways associated with the native tertiary structure of lysozyme
|
ARTECA, GUSTAVO A.
|
|
2003
|
|
17 |
p. 2743-2753
|
article
|
| 42 |
Reorientational dynamics in a liquid organized system: Brillouin and depolarized Rayleigh scattering experiments in 1-octanol
|
PAOLANTONI, MARCO
|
|
2001
|
|
17 |
p. 1493-1502
|
article
|
| 43 |
Seeking for binding determinants of the prion protein to human plasminogen
|
MENZIANI, M.C.
|
|
2003
|
|
17 |
p. 2763-2773
|
article
|
| 44 |
Simulation study of N2 overtone solvent shifts using improved potentials
|
Alessi, Nick
|
|
2005
|
|
17 |
p. 2381-2396
|
article
|
| 45 |
Special Issue in High Resolution Molecular Spectroscopy
|
Meerts, W. Leo
|
|
2001
|
|
17 |
p. 1523
|
article
|
| 46 |
Spectra of carbon disulphide in the 3400-4400 cm-1 region by Fourier transform spectroscopy
|
BLANQUET, GHISLAIN
|
|
2001
|
|
17 |
p. 1469-1484
|
article
|
| 47 |
Spin-lattice relaxation in 13CH3 compounds: application to 13C enriched aspirin
|
KANKAANPAA, M.
|
|
2002
|
|
17 |
p. 2877-2893
|
article
|
| 48 |
Structure of fluid interfaces: an integral equation study
|
Iatsevitch, Stanislav
|
|
2000
|
|
17 |
p. 1309-1322
|
article
|
| 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
|
article
|
| 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
|
article
|
| 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
|
article
|
| 52 |
The correlations in a star molecule fluid. Integral equation theory and Monte Carlo study
|
Duda, Yurko
|
|
2000
|
|
17 |
p. 1287-1293
|
article
|
| 53 |
The effects of particle softness on the dynamics of molecular and colloidal systems
|
Branka, A. C.
|
|
2005
|
|
17 |
p. 2359-2373
|
article
|
| 54 |
The importance of the asymptotic exchange-correlation potential in density functional theory
|
TOZER, DAVID J.
|
|
2003
|
|
17 |
p. 2669-2675
|
article
|
| 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
|
article
|
| 56 |
Theoretical determination of the 1H NMR spectrum of ethanol
|
Borowski, Piotr
|
|
2000
|
|
17 |
p. 1331-1341
|
article
|
| 57 |
Theoretical study of rearrangements in water dimer and trimer
|
TAKETSUGU, TETSUYA
|
|
2002
|
|
17 |
p. 2793-2806
|
article
|
| 58 |
The role of water in the design of glycosidic linkage flexibility
|
NAIDOO, KEVIN J.
|
|
2003
|
|
17 |
p. 2687-2694
|
article
|
| 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
|
article
|
| 60 |
Towards an anisotropic bead-spring model for polymers: a Gay-Berne parametrization for benzene
|
WALSH, T.R.
|
|
2002
|
|
17 |
p. 2867-2876
|
article
|
| 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
|
article
|
| 62 |
Vibrational spectroscopy of structural defects in oligothiophenes
|
YURTSEVER, ERSIN
|
|
2003
|
|
17 |
p. 2725-2729
|
article
|
| 63 |
Viscosity and thermal conductivity from non-conformal potentials. I Theory and application to noble gases
|
Ramos, Jesus Eloy
|
|
2005
|
|
17 |
p. 2323-2334
|
article
|
| 64 |
(William) Graham Richards
|
HOWARD, BRIAN J.
|
|
2003
|
|
17 |
p. 2647-2657
|
article
|
Journal description