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                             27 results found
no title author magazine year volume issue page(s) type
1 Ab initio molecular dynamics of C70. Intramolecular vibrations and zero-point motion effects Onida, Giovanni
 1994
 219 1-2 p. 1-7
7 p.
 article
2 A doubles correction to electronic excited states from configuration interaction in the space of single substitutions Head-Gordon, Martin
 1994
 219 1-2 p. 21-29
9 p.
 article
3 A MO-theoretical calculation of the antiferromagnetism in the γ-phase of p-nitrophenyl nitronyl nitroxide Okumura, M.
 1994
 219 1-2 p. 36-44
9 p.
 article
4 A new robust algorithm for fully automated determination of attractor interaction lines in molecules Cioslowski, Jerzy
 1994
 219 1-2 p. 151-154
4 p.
 article
5 An implementation of a Kohn—Sham density functional program using a Gaussian-type basis set. Application to the equilibrium geometry of C60 and C70 van Wüllen, Christoph
 1994
 219 1-2 p. 8-14
7 p.
 article
6 A numerical study of molecular information entropies Hô, Minhhuy
 1994
 219 1-2 p. 15-20
6 p.
 article
7 Calculation of frequency-dependent polarizabilities using coupled-cluster response theory Kobayashi, Rika
 1994
 219 1-2 p. 30-35
6 p.
 article
8 Electronic structure of alkane chains. Complete one-dimensional band structures of the valence states Zubrägel, Ch.
 1994
 219 1-2 p. 127-131
5 p.
 article
9 Electron scattering from methyl bromide. Absolute total cross section measurements Krzysztofowicz, Andrzej M.
 1994
 219 1-2 p. 86-90
5 p.
 article
10 Inner-shell electron excitation in the chlorosilanes Winkler, D.C.
 1994
 219 1-2 p. 57-64
8 p.
 article
11 Interfacial electronic profile from X-ray reflectivity Kornyshev, A.A.
 1994
 219 1-2 p. 132-136
5 p.
 article
12 O2/Pd(111). Clarification of the correspondence between thermal desorption features and chemisorption states Kolasinski, Kurt W.
 1994
 219 1-2 p. 113-117
5 p.
 article
13 Ortho-, meta-, and para-benzyne. A comparative CCSD(T) investigation Kraka, E.
 1994
 219 1-2 p. 160-
1 p.
 article
14 Photoinduced charge transfer at surfaces: CF3I adsorbed on Ag(111) Sun, Z.-J.
 1994
 219 1-2 p. 118-122
5 p.
 article
15 Photoinduction and photoinhibition of chemical oscillations in the tris(2,2′-bipyridine) ruthenium (II)-catalyzed minimal bromate oscillator Sekiguchi, T.
 1994
 219 1-2 p. 81-85
5 p.
 article
16 Photoionization quantum yield for liquid squalane and squalene estimated from photoelectron emission yield Koizumi, Hitoshi
 1994
 219 1-2 p. 137-142
6 p.
 article
17 Quasi-particle energy band structure and core-electron transition energy calculation for two-dimensional hexagonal boron nitride Kobayashi, Katsushi
 1994
 219 1-2 p. 53-56
4 p.
 article
18 Room-temperature triple proton transfer of 7-hydroxyquinoline and stabilization of its ground-state keto tautomer in a polymeric matrix Douhal, A.
 1994
 219 1-2 p. 91-94
4 p.
 article
19 Rotation of CN in solid rare gases Schallmoser, G.
 1994
 219 1-2 p. 101-106
6 p.
 article
20 Singlet—triplet level crossings in matrix-isolated pentacene Astilean, S.
 1994
 219 1-2 p. 95-100
6 p.
 article
21 Structural characterisation of the aluminium sites in kyanite by 27Al magic angle spinning centreband, satellite transition and double rotation NMR Smith, M.E.
 1994
 219 1-2 p. 75-80
6 p.
 article
22 Structure, vibrational frequencies and thermodynamic properties of hydrogen peroxide—water dimers. An ab initio molecular orbital study Mó, O.
 1994
 219 1-2 p. 45-52
8 p.
 article
23 The electronic structure of an oxygen defect in NiO (100) Pettersson, Lars G.M.
 1994
 219 1-2 p. 107-112
6 p.
 article
24 Theoretical study on the dynamic properties and state-selected rate constants of the reaction CH(4Σ−)+H2→CH2(3B1)+H Liu, Ruozhuang
 1994
 219 1-2 p. 143-150
8 p.
 article
25 The relationship between the inner-shell electron energy-loss spectra and the 29Si NMR spectra of the chlorosilanes, SiH x Cl4−x . An interpretation of the trend in NMR shieldings Tossell, J.A.
 1994
 219 1-2 p. 65-74
10 p.
 article
26 Topographical metric to analyze the thermal fluctuations of protein conformation Yamato, Takahisa
 1994
 219 1-2 p. 155-159
5 p.
 article
27 Transient properties of nickel phthalocyanine thin film transistors Guillaud, Gérard
 1994
 219 1-2 p. 123-126
4 p.
 article
                             27 results found
 
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