| nr |
titel |
auteur |
tijdschrift |
jaar |
jaarg. |
afl. |
pagina('s) |
type |
| 1 |
Ab initio calculation of vibrational circular dichroism spectra using large basis set MP2 force fields
|
Stephens, P.J.
|
|
1994
|
225 |
1-3 |
p. 247-257
11 p.
|
artikel
|
| 2 |
Adiabatic potential curves for the Cd2 dimer
|
Czuchaj, E.
|
|
1994
|
225 |
1-3 |
p. 233-239
7 p.
|
artikel
|
| 3 |
A general, energy-separable polynomial representation of the time-independent full Green operator with application to time-independent wavepacket forms of Schrödinger and Lippmann—Schwinger equations
|
Huang, Youhong
|
|
1994
|
225 |
1-3 |
p. 37-45
9 p.
|
artikel
|
| 4 |
A novel non-active model to account for the leak of zero-point energy in trajectory calculations. Application to H + O2 reaction near threshold
|
Varandas, A.J.C.
|
|
1994
|
225 |
1-3 |
p. 18-27
10 p.
|
artikel
|
| 5 |
An rf-driven nuclear spin-diffusion experiment using zero-angle sample spinning
|
Tomaselli, M.
|
|
1994
|
225 |
1-3 |
p. 131-139
9 p.
|
artikel
|
| 6 |
A numerical evaluation of the counterpoise method on hydrogen bond complexes using near complete basis sets
|
Novoa, Juan J.
|
|
1994
|
225 |
1-3 |
p. 240-246
7 p.
|
artikel
|
| 7 |
A stationary treatment of time-dependent Hamiltonian by the many-mode floquet formalism and its application to the study of effects of laser pulses in multiphoton processes
|
Huang, Youhong
|
|
1994
|
225 |
1-3 |
p. 46-54
9 p.
|
artikel
|
| 8 |
Basis set and correlation effects in the calculation of selenium NMR shieldings
|
Magyarfalvi, Gábor
|
|
1994
|
225 |
1-3 |
p. 280-284
5 p.
|
artikel
|
| 9 |
Calculation of transition state structures and kinetic isotope effects in the Claisen rearrangement of allyl vinyl ether and chorismic acid
|
Davidson, Mark M.
|
|
1994
|
225 |
1-3 |
p. 293-296
4 p.
|
artikel
|
| 10 |
Can electron attachment alter tautomeric equilibrium of guanine? Theoretical ab initio study
|
Roehrig, G.H.
|
|
1994
|
225 |
1-3 |
p. 265-272
8 p.
|
artikel
|
| 11 |
CASPT2 and MR MP2 calculations of potential curves and effective exchange integrals for the dimer of triplet methylene
|
Yamanaka, S.
|
|
1994
|
225 |
1-3 |
p. 213-220
8 p.
|
artikel
|
| 12 |
Comparison of electrostatic- and hydrophobic-induced pKa shifts in polypentapeptides. The lysine residue
|
Urry, Dan.W.
|
|
1994
|
225 |
1-3 |
p. 97-103
7 p.
|
artikel
|
| 13 |
Crosslinking of organic acid and isocyanate to silver SERS substrates by mercaptoethanol
|
Wehling, B.
|
|
1994
|
225 |
1-3 |
p. 67-71
5 p.
|
artikel
|
| 14 |
Density functional methods and the spatial distribution of electronic charge
|
Laidig, Keith E.
|
|
1994
|
225 |
1-3 |
p. 285-292
8 p.
|
artikel
|
| 15 |
Dispersion relations for electron and hole transfer in donor—bridge—acceptor systems
|
Stuchebrukhov, Alexei A.
|
|
1994
|
225 |
1-3 |
p. 55-61
7 p.
|
artikel
|
| 16 |
Electron spin resonance of carbon nanotubes
|
Kosaka, Mayumi
|
|
1994
|
225 |
1-3 |
p. 161-164
4 p.
|
artikel
|
| 17 |
Features of the potential energy surface for the CH3 + O2 reaction channels
|
Sicilia, E.
|
|
1994
|
225 |
1-3 |
p. 208-212
5 p.
|
artikel
|
| 18 |
Geometrical structure of the cis- and trans-isomers of 1,2-dihaloethylenes and the energetics of their chemical equilibrium in solution
|
Pappalardo, Rafael R.
|
|
1994
|
225 |
1-3 |
p. 202-207
6 p.
|
artikel
|
| 19 |
Infrared dissociation spectroscopy of the OH stretching vibration of phenol—rare gas van der Waals cluster ions
|
Fujii, Asuka
|
|
1994
|
225 |
1-3 |
p. 104-107
4 p.
|
artikel
|
| 20 |
Isotopic effects in pseudo-rotating homonuclear triatomic molecules. Application to Li3
|
Dugourd, Ph.
|
|
1994
|
225 |
1-3 |
p. 28-36
9 p.
|
artikel
|
| 21 |
Laser-induced fluorescence of matrix-isolated C4N+ 2
|
Agreiter, Jürgen
|
|
1994
|
225 |
1-3 |
p. 87-96
10 p.
|
artikel
|
| 22 |
Long-range interaction potential of the 3Σg + state of He2
|
Stärck, J.
|
|
1994
|
225 |
1-3 |
p. 229-232
4 p.
|
artikel
|
| 23 |
Measurement of absolute differential cross section for the excitation of the lowest triplet state of ethene
|
Allan, Michael
|
|
1994
|
225 |
1-3 |
p. 156-160
5 p.
|
artikel
|
| 24 |
Metallic conductivity and phase transition in Tl2Pc
|
Janczak, J.
|
|
1994
|
225 |
1-3 |
p. 72-75
4 p.
|
artikel
|
| 25 |
Microscopy of single-layer carbon nanotubes
|
Wang, Su
|
|
1994
|
225 |
1-3 |
p. 165-169
5 p.
|
artikel
|
| 26 |
Molecular dynamics study on the stability of ions around human lysozyme in the crystal condition
|
Morikami, Kenji
|
|
1994
|
225 |
1-3 |
p. 196-201
6 p.
|
artikel
|
| 27 |
Near-infrared Raman spectroscopy of solid C60. Raman activation of silent modes by 13C and sample disorder
|
Love, S.P.
|
|
1994
|
225 |
1-3 |
p. 170-180
11 p.
|
artikel
|
| 28 |
Optical spectroscopy of single pentacene molecules in an ordered and a disordered p-terphenyl crystal
|
Basché, Th.
|
|
1994
|
225 |
1-3 |
p. 116-123
8 p.
|
artikel
|
| 29 |
Optimal control theory approach to enhancement of HgAr photodissociation
|
Amstrup, Bjarne
|
|
1994
|
225 |
1-3 |
p. 1-10
10 p.
|
artikel
|
| 30 |
Phosphorus/buckminsterfullerene intercalation compounds, C60(P4)2
|
Locke, I.Wyn
|
|
1994
|
225 |
1-3 |
p. 186-190
5 p.
|
artikel
|
| 31 |
Picosecond excited-state dynamics of fixed-distance triads consisting of metalloporphyrin, doubly strapped metal-free porphyrin, and pyromellitimide
|
Osuka, Atsuhiro
|
|
1994
|
225 |
1-3 |
p. 140-145
6 p.
|
artikel
|
| 32 |
Pre-fragmentation dynamics of C60. A molecular dynamics investigation
|
Serra, S.
|
|
1994
|
225 |
1-3 |
p. 191-195
5 p.
|
artikel
|
| 33 |
Resonance-enhanced two-photon excitation of CaI
|
Casero-Junquera, Elena
|
|
1994
|
225 |
1-3 |
p. 76-86
11 p.
|
artikel
|
| 34 |
Rotational dynamics of C60 and C70. Investigation by picosecond fluorescence time-resolved anisotropy decay
|
Roy, Mita
|
|
1994
|
225 |
1-3 |
p. 181-185
5 p.
|
artikel
|
| 35 |
Structural and dynamic properties of hydrogen bonding in a tetrahedral arrangement of methanol molecules. A theoretical investigation
|
MacLean, Elizabeth J.
|
|
1994
|
225 |
1-3 |
p. 273-279
7 p.
|
artikel
|
| 36 |
Structural measurements of perylene clusters with cyclopropane via rotational coherence spectroscopy
|
Stratton, John R.
|
|
1994
|
225 |
1-3 |
p. 108-115
8 p.
|
artikel
|
| 37 |
The electrostatic potential in the semiempirical molecular orbital approximation
|
Cummins, Peter L.
|
|
1994
|
225 |
1-3 |
p. 11-17
7 p.
|
artikel
|
| 38 |
Theoretical study of the nitric oxide ϵ and 11000 Å bands
|
Sheehy, Jeffrey A.
|
|
1994
|
225 |
1-3 |
p. 221-228
8 p.
|
artikel
|
| 39 |
The reliability of the point charge model representing intermolecular effects in ab initio calculations
|
Surján, Péter
|
|
1994
|
225 |
1-3 |
p. 258-264
7 p.
|
artikel
|
| 40 |
The vibrational deactivation of the (0001) mode of N2O measured down to 150 K
|
Siddles, R.M.
|
|
1994
|
225 |
1-3 |
p. 146-149
4 p.
|
artikel
|
| 41 |
Tight-binding model of hydrogen chemisorption on Pd/Ta (110) and Pd/W (110) surfaces
|
Pick, Štěpán
|
|
1994
|
225 |
1-3 |
p. 62-66
5 p.
|
artikel
|
| 42 |
Triplet correlations in the hydration shell of aquaions
|
Filipponi, Adriano
|
|
1994
|
225 |
1-3 |
p. 150-155
6 p.
|
artikel
|
| 43 |
Triplet excitons in diphenylbutadiene and diphenylhexatriene single crystals by zero-field delayed fluorescence ODMR
|
Teki, Y.
|
|
1994
|
225 |
1-3 |
p. 124-130
7 p.
|
artikel
|
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