| nr |
titel |
auteur |
tijdschrift |
jaar |
jaarg. |
afl. |
pagina('s) |
type |
| 1 |
Ab initio investigation of the vibrational hyper-Raman spectra of ethylene, ethane, and dimethyl ether
|
Quinet, Oliver
|
|
2004
|
|
2-6 |
p. 390-394
|
artikel
|
| 2 |
Achieving linear-scaling computational cost for the polarizable continuum model of solvation
|
Scalmani, Giovanni
|
|
2004
|
|
2-6 |
p. 90-100
|
artikel
|
| 3 |
A molecular dynamics study on Rh3+ hydration: development and application of a first principles hydrated ion–water interaction potential
|
Martínez, José M.
|
|
2003
|
|
2-6 |
p. 101-109
|
artikel
|
| 4 |
An application of second-order n-electron valence state perturbation theory to the calculation of excited states
|
Angeli, Celestino
|
|
2003
|
|
2-6 |
p. 352-357
|
artikel
|
| 5 |
An averaged solvent electrostatic potential from molecular dynamics study of the anomeric equilibrium of D-xylose in aqueous solution
|
Fdez. Galván, I.
|
|
2003
|
|
2-6 |
p. 196-203
|
artikel
|
| 6 |
A possible role of histidine residues in long-range electron transfer in proteins
|
Donato, Mariangela Di
|
|
2004
|
|
2-6 |
p. 303-310
|
artikel
|
| 7 |
A study of amino-protecting groups using the polarizable continuum model (PCM)
|
da Silva, Clarissa O.
|
|
2003
|
|
2-6 |
p. 231-236
|
artikel
|
| 8 |
A theoretical study of the H2SO4+H2O → HSO4−+H3O+ reaction at the surface of aqueous aerosols
|
Bianco, Roberto
|
|
2004
|
|
2-6 |
p. 182-187
|
artikel
|
| 9 |
A theoretical study of the lowest electronic states of azobenzene: the role of torsion coordinate in the cis–trans photoisomerization
|
Gagliardi, Laura
|
|
2003
|
|
2-6 |
p. 363-372
|
artikel
|
| 10 |
Atomic and molecular energies as functionals of the electrostatic potential
|
Politzer, P.
|
|
2004
|
|
2-6 |
p. 395-399
|
artikel
|
| 11 |
Can STO basis sets do a good job in evaluating molecular electromagnetic properties? I. First hyperpolarizability of H2O, CH4, and NH3 according to the TDHF theory
|
Lamanna, Ugo T.
|
|
2004
|
|
2-6 |
p. 414-421
|
artikel
|
| 12 |
Computation of protein pK’s values by an integrated density functional theory/Polarizable Continuum Model approach
|
Barone, Vincenzo
|
|
2004
|
|
2-6 |
p. 237-245
|
artikel
|
| 13 |
Density functional computations of the energetic and spectroscopic parameters of quercetin and its radicals in the gas phase and in solvent
|
Leopoldini, Monica
|
|
2003
|
|
2-6 |
p. 210-216
|
artikel
|
| 14 |
Editorial
|
Barone, Vincenzo
|
|
2004
|
|
2-6 |
p. 57
|
artikel
|
| 15 |
Electrostatic interactions in peptides. Polarisation effects due to an α-helix
|
Assfeld, Xavier
|
|
2004
|
|
2-6 |
p. 328-334
|
artikel
|
| 16 |
Generalized hybrid orbital for the treatment of boundary atoms in combined quantum mechanical and molecular mechanical calculations using the semiempirical parameterized model 3 method
|
Garcia-Viloca, Mireia
|
|
2003
|
|
2-6 |
p. 280-286
|
artikel
|
| 17 |
How electrons guard the space: shape optimization with probability distribution criteria
|
Cancès, Eric
|
|
2004
|
|
2-6 |
p. 373-380
|
artikel
|
| 18 |
Hyperspherical harmonics for polyatomic systems: basis set for collective motions
|
Aquilanti, V.
|
|
2003
|
|
2-6 |
p. 400-406
|
artikel
|
| 19 |
Interaction of the uracil dipole-bound electron with closed-shell systems (Ar and N2)
|
Jalbout, Abraham F.
|
|
2003
|
|
2-6 |
p. 358-362
|
artikel
|
| 20 |
Jacopo Tomasi
|
Persico, Maurizio
|
|
2004
|
|
2-6 |
p. 58-60
|
artikel
|
| 21 |
Molecular properties of molecules between electrodes
|
Hansen, Thorsten
|
|
2004
|
|
2-6 |
p. 122-131
|
artikel
|
| 22 |
QM/MM connection atoms for the multistate treatment of organic and biological molecules
|
Toniolo, A.
|
|
2003
|
|
2-6 |
p. 270-279
|
artikel
|
| 23 |
Quasi-periodic ab initio models in material science: the case of oxygen-deficient centers in optical fibers
|
Pisani, C.
|
|
2003
|
|
2-6 |
p. 246-254
|
artikel
|
| 24 |
Relativistic atomic natural orbital type basis sets for the alkaline and alkaline-earth atoms applied to the ground-state potentials for the corresponding dimers
|
Roos, Björn O.
|
|
2003
|
|
2-6 |
p. 345-351
|
artikel
|
| 25 |
Second-order Møøller–Plesset second derivatives for the polarizable continuum model: theoretical bases and application to solvent effects in electrophilic bromination of ethylene
|
Cammi, Roberto
|
|
2004
|
|
2-6 |
p. 66-77
|
artikel
|
| 26 |
Simulation of volume polarization for the influence of solvation on chemical shielding
|
Chipman, Daniel M.
|
|
2004
|
|
2-6 |
p. 61-65
|
artikel
|
| 27 |
Small basis sets for calculations of barrier heights, energies of reaction, electron affinities, geometries, and dipole moments
|
Lynch, Benjamin J.
|
|
2004
|
|
2-6 |
p. 335-344
|
artikel
|
| 28 |
Solvation effects on cation–π interactions: a test study involving the quaternary ammonium ion
|
Adamo, Carlo
|
|
2004
|
|
2-6 |
p. 176-181
|
artikel
|
| 29 |
Solvent effects in electronically excited states using the continuum solvation model COSMO in combination with multireference configuration interaction with singles and doubles (MR-CISD)
|
Monte, Silmar Andrade do
|
|
2003
|
|
2-6 |
p. 78-89
|
artikel
|
| 30 |
Solvent effects on g-tensors of semiquinone radical anions: polarizable continuum versus cluster models
|
Ciofini, I.
|
|
2004
|
|
2-6 |
p. 132-140
|
artikel
|
| 31 |
Solvent effects on molecular reactivity descriptors: some test cases
|
Ciofini, Ilaria
|
|
2004
|
|
2-6 |
p. 188-195
|
artikel
|
| 32 |
Solvent effects on 17O nuclear magnetic shielding: N-methylformamide in polar and apolar solutions
|
Cossi, Maurizio
|
|
2004
|
|
2-6 |
p. 162-167
|
artikel
|
| 33 |
Solvent effects on optically detected magnetic resonance in triplet spin labels
|
Minaev, Boris
|
|
2004
|
|
2-6 |
p. 168-175
|
artikel
|
| 34 |
Structural and dynamic variations in DNA hexamers containing T-T and F-F single and tandem internal mispairs
|
Sherer, Edward C.
|
|
2004
|
|
2-6 |
p. 311-327
|
artikel
|
| 35 |
Surface-enhanced Raman spectra of pyridine and pyrazolide on silver colloids: chemical and electromagnetic effects
|
Muniz-Miranda, Maurizio
|
|
2003
|
|
2-6 |
p. 264-269
|
artikel
|
| 36 |
Tailoring approach for exploring electron densities and electrostatic potentials of molecular crystals
|
Babu, K.
|
|
2004
|
|
2-6 |
p. 255-263
|
artikel
|
| 37 |
Tautomeric conjugate acids of 2-aminopyrroles: effect of substituents, solvation and cosolute
|
Fradera, Xavier
|
|
2003
|
|
2-6 |
p. 223-230
|
artikel
|
| 38 |
The nature of the chemical bond revisited. An energy partitioning analysis of diatomic molecules E2 (E=N–Bi, F–I), CO and BF
|
Esterhuysen, Catharine
|
|
2003
|
|
2-6 |
p. 381-389
|
artikel
|
| 39 |
Theoretical investigation into the influence of conformational equilibria on the water-exchange process in magnetic resonance imaging contrast agents
|
Cosentino, Ugo
|
|
2003
|
|
2-6 |
p. 204-209
|
artikel
|
| 40 |
Theoretical investigation on the oxazaborolidine-ketone interaction in small model systems
|
Alagona, Giuliano
|
|
2004
|
|
2-6 |
p. 287-302
|
artikel
|
| 41 |
Theoretical study of the SN2 reaction of Cl−(H2O)+CH3Cl using our own N-layered integrated molecular orbital and molecular mechanics polarizable continuum model method (ONIOM, PCM)
|
Mo, Sung J.
|
|
2004
|
|
2-6 |
p. 154-161
|
artikel
|
| 42 |
Theory and computation of electron transfer reorganization energies with continuum and molecular solvent models
|
Leontyev, I.V.
|
|
2004
|
|
2-6 |
p. 110-121
|
artikel
|
| 43 |
Thermodynamic properties of small rare gas clusters by path integral Monte Carlo simulations: a preliminary study
|
Parletta, C.
|
|
2004
|
|
2-6 |
p. 407-413
|
artikel
|
| 44 |
Towards a modellisation of the solvation energy in multi-component solvents. The interesting case of a charged solute imbedded in a polymer-containing electrolyte solution
|
Raudino, Antonio
|
|
2003
|
|
2-6 |
p. 141-153
|
artikel
|
| 45 |
Water-catalyzed isomerization of the glycine radical cation. From hydrogen-atom transfer to proton-transport catalysis
|
Simon, Sílvia
|
|
2004
|
|
2-6 |
p. 217-222
|
artikel
|
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