| no |
title |
author |
magazine |
year |
volume |
issue |
page(s) |
type |
| 1 |
Ab initio calculations on the open end of single-walled BN nanotubes
|
Hou, Shimin
|
|
2004
|
393 |
1-3 |
p. 179-183
5 p.
|
article
|
| 2 |
Ab initio fragment orbital theory (AFOT): application to some two-photon-absorbing (TPA) molecules
|
Das, G.P
|
|
2004
|
393 |
1-3 |
p. 76-80
5 p.
|
article
|
| 3 |
Ab initio spectroscopy of Van der Waals molecules: a comparison of three different theoretical methods applied to NeHF and NeDF
|
Newton, David P
|
|
2004
|
393 |
1-3 |
p. 70-75
6 p.
|
article
|
| 4 |
Ab initio study on mixed methanol–hydrogen chloride dimer and trimers
|
Andrzejewska, Agnieszka
|
|
2004
|
393 |
1-3 |
p. 228-235
8 p.
|
article
|
| 5 |
Accommodation coefficients for water vapor at the air/water interface
|
Vieceli, John
|
|
2004
|
393 |
1-3 |
p. 249-255
7 p.
|
article
|
| 6 |
A coupled cluster and full configuration interaction study of CN and CN−
|
Thøgersen, Lea
|
|
2004
|
393 |
1-3 |
p. 36-43
8 p.
|
article
|
| 7 |
A DFT study of nitration of benzene by acyl nitrate catalyzed by zeolites
|
Silva, Alexander Martins
|
|
2004
|
393 |
1-3 |
p. 173-178
6 p.
|
article
|
| 8 |
A new hybrid exchange–correlation functional using the Coulomb-attenuating method (CAM-B3LYP)
|
Yanai, Takeshi
|
|
2004
|
393 |
1-3 |
p. 51-57
7 p.
|
article
|
| 9 |
Atomic quadrupolar effect in the methanol–CCl4 and water–CCl4 intermolecular interactions
|
Torii, Hajime
|
|
2004
|
393 |
1-3 |
p. 153-158
6 p.
|
article
|
| 10 |
Beyond the intradimer [2+2] cycloaddition chemistry of ethylene on Si(100): theoretical evidence on the occurrence of interdimer reaction
|
Lu, Xin
|
|
2004
|
393 |
1-3 |
p. 124-127
4 p.
|
article
|
| 11 |
Cage exit supported by spin–orbit coupling: quantum model simulations for ClF in an Ar matrix
|
Korolkov, M.V
|
|
2004
|
393 |
1-3 |
p. 44-50
7 p.
|
article
|
| 12 |
Chemical reaction of negative particles p ̄ , K−, and μ− with molecular ions
|
Sakimoto, Kazuhiro
|
|
2004
|
393 |
1-3 |
p. 245-248
4 p.
|
article
|
| 13 |
Classical trajectory study of the HOCO system using a new interpolated ab initio potential energy surface
|
Valero, Rosendo
|
|
2004
|
393 |
1-3 |
p. 236-244
9 p.
|
article
|
| 14 |
Comment on `Free energy calculations for DNA base stacking by replica-exchange umbrella sampling' by Katsumi Murata, Yuji Sugita, Yuko Okamoto
|
Norberg, Jan
|
|
2004
|
393 |
1-3 |
p. 282-283
2 p.
|
article
|
| 15 |
Corrigendum to `Theoretical investigation for the hydrogen bond interaction in THF–water complex' [Chem. Phys. Lett. 386 (2004) 351–355]
|
Sahu, Prabhat K
|
|
2004
|
393 |
1-3 |
p. 284-
1 p.
|
article
|
| 16 |
Cumulative reaction probabilities for the unimolecular dissociation and isomerization reactions of formaldehyde
|
Yonehara, Takehiro
|
|
2004
|
393 |
1-3 |
p. 98-101
4 p.
|
article
|
| 17 |
Cu(OH)2 nanowires, CuO nanowires and CuO nanobelts
|
Du, G.H
|
|
2004
|
393 |
1-3 |
p. 64-69
6 p.
|
article
|
| 18 |
Dependence of singlet-energy transfer on the conjugation length of carotenoids reconstituted into the LH1 complex from Rhodospirillum rubrum G9
|
Akahane, Junji
|
|
2004
|
393 |
1-3 |
p. 184-191
8 p.
|
article
|
| 19 |
Dependence of the diffusion coefficients of methane in silicalite on diffusion distance as investigated by 1H PFG NMR
|
Takaba, Hiromitsu
|
|
2004
|
393 |
1-3 |
p. 87-91
5 p.
|
article
|
| 20 |
DFT quartic force field of acetonitrile by using a generalized least-squares procedure
|
Carbonniere, P.
|
|
2004
|
393 |
1-3 |
p. 92-97
6 p.
|
article
|
| 21 |
Dimensionality effects in time-dependent screening
|
Borisov, A.G
|
|
2004
|
393 |
1-3 |
p. 132-137
6 p.
|
article
|
| 22 |
Editorial board
|
|
|
2004
|
393 |
1-3 |
p. IFC-
1 p.
|
article
|
| 23 |
Effects of selective leaching of bismuth oxide sheets in triple-layered Aurivillius phases on their photocatalytic activities
|
Kudo, Manabu
|
|
2004
|
393 |
1-3 |
p. 12-16
5 p.
|
article
|
| 24 |
Electronic structure and bonding of the [W6S8(CN)6]6− cluster anion
|
Sienra Muraña, Rosario
|
|
2004
|
393 |
1-3 |
p. 277-281
5 p.
|
article
|
| 25 |
Equilibrium geometry and electron detachment energies of anionic Cr2O4, Cr2O5, and Cr2O6 clusters
|
Lau, Kah Chun
|
|
2004
|
393 |
1-3 |
p. 112-117
6 p.
|
article
|
| 26 |
Femtosecond fluorescence up-conversion and transient absorption studies of the S2 state in the hydrogen-bonded benzopyranthione–water complex
|
Burdzinski, G
|
|
2004
|
393 |
1-3 |
p. 102-106
5 p.
|
article
|
| 27 |
Femtosecond pump–probe photodissociation of OClO: direct observation of the 2A1 state and the role of accidental multiphoton resonance
|
Sun, Zhigang
|
|
2004
|
393 |
1-3 |
p. 204-208
5 p.
|
article
|
| 28 |
H⋯σ interactions – an ab initio and `atoms in molecules' study
|
Szymczak, Jaroslaw J.
|
|
2004
|
393 |
1-3 |
p. 81-86
6 p.
|
article
|
| 29 |
Hydrothermal synthesis of oriented ZnO nanobelts and their temperature dependent photoluminescence
|
Zhang, X.Y
|
|
2004
|
393 |
1-3 |
p. 17-21
5 p.
|
article
|
| 30 |
Infrared photodissociation spectroscopy of Mg+(NH3) n (n=3–6): direct coordination or solvation through hydrogen bonding
|
Ohashi, Kazuhiko
|
|
2004
|
393 |
1-3 |
p. 264-270
7 p.
|
article
|
| 31 |
Interaction of adsorbed organosilanes with polar zinc oxide surfaces: a molecular dynamics study comparing two models for the metal oxide surface
|
Kornherr, Andreas
|
|
2004
|
393 |
1-3 |
p. 107-111
5 p.
|
article
|
| 32 |
Lifetime improvement of polymer light emitting diodes through a poly(3,4-ethylenedioxythiophene):silane hole transport layer
|
Lee, Jun Yeob
|
|
2004
|
393 |
1-3 |
p. 260-263
4 p.
|
article
|
| 33 |
Local density augmentation around acetophenone N,N,N′,N′-tetramethylbenzidine exciplex in supercritical water
|
Aizawa, Takafumi
|
|
2004
|
393 |
1-3 |
p. 31-35
5 p.
|
article
|
| 34 |
Löwdin population analysis is not rotationally invariant
|
Mayer, I
|
|
2004
|
393 |
1-3 |
p. 209-212
4 p.
|
article
|
| 35 |
Molecular oxygen-mediated vacancy diffusion on TiO2(110)-new studies of the proposed mechanism
|
Thompson, Tracy L
|
|
2004
|
393 |
1-3 |
p. 28-30
3 p.
|
article
|
| 36 |
Nanocomposite polymer electrolyte based on Poly(ethylene oxide) and solid super acid for lithium polymer battery
|
Xi, Jingyu
|
|
2004
|
393 |
1-3 |
p. 271-276
6 p.
|
article
|
| 37 |
On the electronic structure analysis for one redox-active molecule
|
Corni, S.
|
|
2004
|
393 |
1-3 |
p. 118-123
6 p.
|
article
|
| 38 |
On the mechanism of intramolecular charge transfer in para-disubstituted diphenylacetylenes containing electron-donating and electron-accepting groups: role of πσ ∗ state in electron-transfer dynamics
|
Zgierski, Marek Z
|
|
2004
|
393 |
1-3 |
p. 143-149
7 p.
|
article
|
| 39 |
On the partition function of Morse oscillators
|
Strekalov, M.L
|
|
2004
|
393 |
1-3 |
p. 192-196
5 p.
|
article
|
| 40 |
Pressure effects on magnetic bistability in a heterocyclic thiazyl radical TTTA
|
Tanaka, T
|
|
2004
|
393 |
1-3 |
p. 150-152
3 p.
|
article
|
| 41 |
Properties of undoped n-type ZnO film and N–In codoped p-type ZnO film deposited by ultrasonic spray pyrolysis
|
Bian, Jiming
|
|
2004
|
393 |
1-3 |
p. 256-259
4 p.
|
article
|
| 42 |
Reaction kinetics of nitrate radicals with terpenes in solution studied by cavity ring-down spectroscopy
|
Alexander, Andrew J
|
|
2004
|
393 |
1-3 |
p. 138-142
5 p.
|
article
|
| 43 |
Rotational spectra and structure of the floppy C2H4–H2S complex: bridging hydrogen bonding and van der Waals interactions
|
Goswami, M
|
|
2004
|
393 |
1-3 |
p. 22-27
6 p.
|
article
|
| 44 |
Site-specific fragmentation in poly(vinyl chloride) (PVC) photoexcited around the Cl 2p edge
|
Rocco, M.L.M
|
|
2004
|
393 |
1-3 |
p. 213-216
4 p.
|
article
|
| 45 |
Spectroscopic study of non-amphiphilic 2-(4-biphenylyl)-5-(4-tert-butylphenyl)-l,3,4-oxadiazole aggregates at air–water interface and in Langmuir–Blodgett films
|
Acharya, Somobrata
|
|
2004
|
393 |
1-3 |
p. 1-6
6 p.
|
article
|
| 46 |
State-to-state rate constants for rotational relaxation of CO in collisions with Ar: a quantum study
|
Tscherbul, T.V
|
|
2004
|
393 |
1-3 |
p. 58-63
6 p.
|
article
|
| 47 |
Synthesis and photoluminescence of amorphous silicon nitride/silica coaxial nanotubes
|
Li, Y.B
|
|
2004
|
393 |
1-3 |
p. 128-131
4 p.
|
article
|
| 48 |
The dependence of dissociative chemisorption of H2 on Pd(111) on H2 rotation: a six-dimensional quantum dynamics study
|
van Willigen, R.T
|
|
2004
|
393 |
1-3 |
p. 166-172
7 p.
|
article
|
| 49 |
The effects of alkyl side-chain length and shape of polyfluorenes on the photoluminescence spectra and the fluorescence lifetimes of polyfluorene blends with poly(n-vinylcarbazole)
|
Byun, Ho Yun
|
|
2004
|
393 |
1-3 |
p. 197-203
7 p.
|
article
|
| 50 |
The first stacking-step in the kinetic-ring stacking mechanism of small fullerene growth
|
Lin, Wen-Hsin
|
|
2004
|
393 |
1-3 |
p. 222-227
6 p.
|
article
|
| 51 |
The ground and singlet excited-state hydrogen-bonding interactions of N-methylindole with trifluoroethanol in n-hexane: a model to explain the anomalous fluorescence of indole in polar protic solvents
|
Muñoz, Marı́a A
|
|
2004
|
393 |
1-3 |
p. 217-221
5 p.
|
article
|
| 52 |
The origin of counter-rotating rim and hub currents in coronene
|
Aihara, Jun-ichi
|
|
2004
|
393 |
1-3 |
p. 7-11
5 p.
|
article
|
| 53 |
The relationship between dynamics and structure in the far infrared absorption spectrum of liquid water
|
Woods, K.N
|
|
2004
|
393 |
1-3 |
p. 159-165
7 p.
|
article
|
Journal description