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                             28 gevonden resultaten
nr titel auteur tijdschrift jaar jaarg. afl. pagina('s) type
1 Ab initio study of the amino group twisting and wagging reaction paths in the intramolecular charge transfer of 4-(N,N-dimethylamino)benzonitrile Sudholt, Wibke
 1999
 240 1-2 p. 9-18
10 p.
 artikel
2 Ab initio theoretical optical rotations of small molecules Polavarapu, Prasad L.
 1999
 240 1-2 p. 1-8
8 p.
 artikel
3 A Keilson–Storer type collision kernel for rotation–translation coupling Gelin, M.F.
 1999
 240 1-2 p. 265-273
9 p.
 artikel
4 Analysis of a nonlinear optical response of CN− ions adsorbed on metal electrode: tentative interpretation by means of ab initio molecular calculations Tadjeddine, M.
 1999
 240 1-2 p. 39-50
12 p.
 artikel
5 A semiclassical surface-hopping procedure for vibrational relaxation in polyatomic molecules: model calculations Velev, Pavel
 1999
 240 1-2 p. 241-252
12 p.
 artikel
6 Cavitation contribution to the free energy of solvation. Colominas, Carles
 1999
 240 1-2 p. 253-264
12 p.
 artikel
7 Competition between electronic and vibrational predissociation in Ar–I2(B): a molecular dynamics with quantum transitions study Bastida, A.
 1999
 240 1-2 p. 229-239
11 p.
 artikel
8 Control of transition state spectra: a variational algorithm Skodje, Rex T.
 1999
 240 1-2 p. 129-139
11 p.
 artikel
9 Diatomics-in-molecules applied to solid hydrogen doped with O (1Dg) Kuntz, Philip J.
 1999
 240 1-2 p. 19-38
20 p.
 artikel
10 DIM models for RgX2 − systems: suppressed influence of spin-orbit coupling and induced multipole effects for the Ar–I2 − interaction Naumkin, F.Y.
 1999
 240 1-2 p. 79-91
13 p.
 artikel
11 Effect of solvent fluctuations on proton transfer dynamics: a hybrid AM1/MM molecular dynamics simulation on the [H3N–H–NH3]+ system Li, Guo-Sheng
 1999
 240 1-2 p. 93-99
7 p.
 artikel
12 Electric field effect on the upper critical solution temperature Orzechowski, Kazimierz
 1999
 240 1-2 p. 275-281
7 p.
 artikel
13 High-order double exchange in mixed-valence [Fe(III)Fe(II)] cluster Belinsky, Moisey I.
 1999
 240 1-2 p. 303-311
9 p.
 artikel
14 Hole transport in arylamine doped polymers Visser, S.A
 1999
 240 1-2 p. 197-203
7 p.
 artikel
15 Infrared absorption and Raman scattering of (Z)-3-hydroxypropenal. A density functional theoretical study Spanget-Larsen, Jens
 1999
 240 1-2 p. 51-61
11 p.
 artikel
16 Investigation of vibrational states of the ArHCl+ cation in the electronic ground state Zuhrt, Ch.
 1999
 240 1-2 p. 117-128
12 p.
 artikel
17 L-Alanyl-L-alanine in the zwitterionic state: structures determined in the presence of explicit water molecules and with continuum models using density functional theory Knapp-Mohammady, M
 1999
 240 1-2 p. 63-77
15 p.
 artikel
18 Laser driven hydrogen tunneling in a dissipative environment Naundorf, H.
 1999
 240 1-2 p. 163-172
10 p.
 artikel
19 Localisation vs. delocalisation in the dimeric mixed-valence clusters in the generalised vibronic model. Magnetic manifestations Borrás-Almenar, J.J
 1999
 240 1-2 p. 149-161
13 p.
 artikel
20 Modeling nonlinear optical properties of inorganic complexes. Counterion effects Cundari, Thomas R.
 1999
 240 1-2 p. 205-214
10 p.
 artikel
21 Molecular modelling study for chiral separation of equol enantiomers by β-cyclodextrin Alvira, E
 1999
 240 1-2 p. 101-108
8 p.
 artikel
22 Nonlinear absorption and refraction in porphyrazine derivatives Tsai, C.Y.
 1999
 240 1-2 p. 191-196
6 p.
 artikel
23 On librational broadening of vibrational transitions in liquids: a simple model Ulness, Darin J.
 1999
 240 1-2 p. 109-116
8 p.
 artikel
24 On the nonequilibrium effects in thermally activated reactions A+A⇌B+B⇌C+C Gorecki, Jerzy
 1999
 240 1-2 p. 215-227
13 p.
 artikel
25 Paramagnetic susceptibility simulations from crystal field effects on Nd3+ in magnesium borate MgNd(BO2)5 Cascales, C.
 1999
 240 1-2 p. 291-301
11 p.
 artikel
26 Radical-substituted allenes as high-spin species and subunits of organic ferromagnets Beust, Ronald
 1999
 240 1-2 p. 141-148
8 p.
 artikel
27 Simulation of excitonic optical line shapes of cyclic molecular aggregates with 9 and 18 units: influence of quasi-static and dynamic disorder Barvı́k, I.
 1999
 240 1-2 p. 173-189
17 p.
 artikel
28 Vibrational excitation of the C  3 Π u state of N2 by electron impact Poparić, G
 1999
 240 1-2 p. 283-289
7 p.
 artikel
                             28 gevonden resultaten
 
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