| no |
title |
author |
magazine |
year |
volume |
issue |
page(s) |
type |
| 1 |
Ab initio calculations of the colour of closed-ring diarylethenes: TD-DFT estimates for molecular switches
|
Jacquemin, Denis
|
|
2006
|
429 |
1-3 |
p. 147-152
6 p.
|
article
|
| 2 |
Ab initio configuration interaction study of the low-lying electronic states of InF
|
Banerjee, Amartya
|
|
2006
|
429 |
1-3 |
p. 62-67
6 p.
|
article
|
| 3 |
Ab initio properties and potential energy surface of the ground electronic state of BeHe 2 +
|
Page, Alister J.
|
|
2006
|
429 |
1-3 |
p. 335-340
6 p.
|
article
|
| 4 |
AFM characterization of gramicidin-A in tethered lipid membrane on silicon surface
|
Lei, S.B.
|
|
2006
|
429 |
1-3 |
p. 244-249
6 p.
|
article
|
| 5 |
A morphed intermolecular bending potential of OC–HCl
|
Rivera-Rivera, Luis A.
|
|
2006
|
429 |
1-3 |
p. 68-76
9 p.
|
article
|
| 6 |
A stretched exponential model of collective dynamic structure factor in simple dense fluids
|
Musharaf Ali, Sk.
|
|
2006
|
429 |
1-3 |
p. 299-303
5 p.
|
article
|
| 7 |
A theoretical study of conducting oligomeric systems: The conceptual DFT perspective
|
Moncada, José Luis
|
|
2006
|
429 |
1-3 |
p. 161-165
5 p.
|
article
|
| 8 |
B 7 - as a novel ligand: Theoretical investigations on structures and chemical bonding of LiB7 and BeB 7 +
|
Gong, Liang-Fa
|
|
2006
|
429 |
1-3 |
p. 326-334
9 p.
|
article
|
| 9 |
Benzene solubility in water: A reassessment
|
Graziano, Giuseppe
|
|
2006
|
429 |
1-3 |
p. 114-118
5 p.
|
article
|
| 10 |
Calculated lanthanide contractions for molecular trihalides and fully hydrated ions: The contributions from relativity and 4f-shell hybridization
|
Clavaguéra, Carine
|
|
2006
|
429 |
1-3 |
p. 8-12
5 p.
|
article
|
| 11 |
Catalyst excitation by radio frequency for improved carbon nanotubes synthesis
|
Biris, A.R.
|
|
2006
|
429 |
1-3 |
p. 204-208
5 p.
|
article
|
| 12 |
Coherent nuclear dynamics in ultrafast electron transfer in a porphyrin-ferrocene dyad
|
Kubo, Minoru
|
|
2006
|
429 |
1-3 |
p. 91-96
6 p.
|
article
|
| 13 |
Comparison of hydrogen atom adsorption on Pt clusters with that on Pt surfaces: A study from density-functional calculations
|
Okamoto, Yasuharu
|
|
2006
|
429 |
1-3 |
p. 209-213
5 p.
|
article
|
| 14 |
Contact configuration dependence of conductance of 1,4-phenylene diisocyanide molecular junction
|
Yan, Xun-Wang
|
|
2006
|
429 |
1-3 |
p. 225-228
4 p.
|
article
|
| 15 |
Contents
|
|
|
2006
|
429 |
1-3 |
p. vii-xxiii
nvt p.
|
article
|
| 16 |
Converged electronic polarization of acetone in liquid water and the role in the n–π∗ transition
|
Georg, Herbert C.
|
|
2006
|
429 |
1-3 |
p. 119-123
5 p.
|
article
|
| 17 |
Dehydration kinetics of D-glucose monohydrate studied using THz time-domain spectroscopy
|
Liu, Hai-Bo
|
|
2006
|
429 |
1-3 |
p. 229-233
5 p.
|
article
|
| 18 |
Diffusion of CH4 and CO2 in MFI, CHA and DDR zeolites
|
Krishna, R.
|
|
2006
|
429 |
1-3 |
p. 219-224
6 p.
|
article
|
| 19 |
Direct evidences of scattering resonances enhancement in the vibrational relaxation of I 2 ( B 3 Π 0 u + , υ ′ = 21 ) by collisions with He at very low temperatures
|
Cabanillas-Vidosa, Iván
|
|
2006
|
429 |
1-3 |
p. 27-31
5 p.
|
article
|
| 20 |
Editorial Board
|
|
|
2006
|
429 |
1-3 |
p. CO2-
1 p.
|
article
|
| 21 |
Effect of UV/ozone treatment of the dielectric layer on the device performance of pentacene thin film transistors
|
Guo, Dong
|
|
2006
|
429 |
1-3 |
p. 124-128
5 p.
|
article
|
| 22 |
Electron binding energies of water clusters: Implications for the electronic properties of liquid water
|
do Couto, Paulo Cabral
|
|
2006
|
429 |
1-3 |
p. 129-135
7 p.
|
article
|
| 23 |
EPR theoretical study of local molecular structure for tetrahedral Fe3+ centers in zinc oxide
|
Li, Ju-Fen
|
|
2006
|
429 |
1-3 |
p. 266-270
5 p.
|
article
|
| 24 |
Erratum/Addendum to ‘Sidewall functionalization of single-walled carbon nanotubes through CF4 plasma treatment and subsequent reaction with aliphatic amines’ [Chem. Phys. Lett. 403 (2005) 385–389]
|
Valentini, L.
|
|
2006
|
429 |
1-3 |
p. 341-
1 p.
|
article
|
| 25 |
Experimental and computational investigation of energy transfer between azulene and krypton
|
Bernshtein, V.
|
|
2006
|
429 |
1-3 |
p. 317-320
4 p.
|
article
|
| 26 |
Fast transient absorption spectroscopy of the early events in photoexcited chiral benzophenone–naphthalene dyads
|
Perez-Ruiz, Raul
|
|
2006
|
429 |
1-3 |
p. 276-281
6 p.
|
article
|
| 27 |
First observation of vibrations in core-level photoelectron spectra of free neutral molecular clusters
|
Bergersen, H.
|
|
2006
|
429 |
1-3 |
p. 109-113
5 p.
|
article
|
| 28 |
Formation of overcharged cationic lipid/DNA complexes
|
Caracciolo, Giulio
|
|
2006
|
429 |
1-3 |
p. 250-254
5 p.
|
article
|
| 29 |
Generation and reactivity of a lactone derived radical
|
Lalevée, J.
|
|
2006
|
429 |
1-3 |
p. 282-285
4 p.
|
article
|
| 30 |
Hydrogen bonding of radicals: Interaction of dimethyl ether with HOO, HOOH, and HOO−
|
Solimannejad, Mohammad
|
|
2006
|
429 |
1-3 |
p. 38-42
5 p.
|
article
|
| 31 |
(Hyper)polarizabilities of isolated GaN nanoclusters
|
Pineda, Andrew C.
|
|
2006
|
429 |
1-3 |
p. 169-173
5 p.
|
article
|
| 32 |
Large-core vs. small-core pseudopotentials: A case study for Au2
|
Stoll, Hermann
|
|
2006
|
429 |
1-3 |
p. 289-293
5 p.
|
article
|
| 33 |
Laser-induced fluorescence spectra of tetracene complexes with Ne, H2O, D2O inside He droplets
|
Lindinger, Albrecht
|
|
2006
|
429 |
1-3 |
p. 1-7
7 p.
|
article
|
| 34 |
Luminescence enhancement by energy transfer in core-shell structures
|
Louis, Cédric
|
|
2006
|
429 |
1-3 |
p. 157-160
4 p.
|
article
|
| 35 |
Mechanism for OH-initiated photooxidation of naphthalene in the presence of O2 and NO x : A DFT study
|
Qu, Xiaohui
|
|
2006
|
429 |
1-3 |
p. 77-85
9 p.
|
article
|
| 36 |
Microsolvation of the chlorine oxide anion and chlorine oxide radical: Structures and energetics of the ClO− ·(H2O) n and ClO·(H2O) n n =1–4 clusters
|
Guo, Jingwei
|
|
2006
|
429 |
1-3 |
p. 32-37
6 p.
|
article
|
| 37 |
Modeling of the ‘hydration shell’ of uracil and thymine in small water clusters by DFT and MP2 methods
|
Danilov, Victor I.
|
|
2006
|
429 |
1-3 |
p. 255-260
6 p.
|
article
|
| 38 |
MWNT–TiO2:Ni composite catalyst: A new class of catalyst for photocatalytic H2 evolution from water under visible light illumination
|
Ou, Yan
|
|
2006
|
429 |
1-3 |
p. 199-203
5 p.
|
article
|
| 39 |
Nonlinear optics of molecular nanostructures in solution: Assessment of the size and nonlinear optical properties
|
Shcheslavskiy, Vladislav I.
|
|
2006
|
429 |
1-3 |
p. 294-298
5 p.
|
article
|
| 40 |
On the definition of the effectively unpaired electron density matrix: A similarity measure approach
|
Alcoba, Diego R.
|
|
2006
|
429 |
1-3 |
p. 286-288
3 p.
|
article
|
| 41 |
Oxygen atoms on the (111) surface of coinage metals: On the chemical state of the adsorbate
|
Torres, Daniel
|
|
2006
|
429 |
1-3 |
p. 86-90
5 p.
|
article
|
| 42 |
Picosecond excitation energy relaxation processes in a ladder-type π-conjugated polymer
|
Hildner, Richard
|
|
2006
|
429 |
1-3 |
p. 103-108
6 p.
|
article
|
| 43 |
Predicted IR spectra of Ti8C12 and Ti 8 C 12 +
|
Varganov, Sergey A.
|
|
2006
|
429 |
1-3 |
p. 49-51
3 p.
|
article
|
| 44 |
Pressure independence of the Onsager heat of transport for a gas–liquid interface at high pressures
|
James, Ronald A.
|
|
2006
|
429 |
1-3 |
p. 153-156
4 p.
|
article
|
| 45 |
Quinoxaline-1,4-dioxide: Substituent effects on the N–O bond dissociation enthalpy
|
Gomes, José R.B.
|
|
2006
|
429 |
1-3 |
p. 18-22
5 p.
|
article
|
| 46 |
Radiation-induced decomposition of PETN and TATB under pressure
|
Giefers, Hubertus
|
|
2006
|
429 |
1-3 |
p. 304-309
6 p.
|
article
|
| 47 |
Reaction of the ground-state Al(2P) with silane: Examination of the potential energy surfaces for complexation, insertion and interconversion
|
Moc, Jerzy
|
|
2006
|
429 |
1-3 |
p. 43-48
6 p.
|
article
|
| 48 |
Rotational dynamics of nonpolar laser dyes
|
Inamdar, S.R.
|
|
2006
|
429 |
1-3 |
p. 141-146
6 p.
|
article
|
| 49 |
Second hyperpolarizabilities of polycyclic diphenalenyl radicals: Effects of para/ortho-quinoid structures and central ring modification
|
Nakano, Masayoshi
|
|
2006
|
429 |
1-3 |
p. 174-179
6 p.
|
article
|
| 50 |
Second-order integrators for Langevin equations with holonomic constraints
|
Vanden-Eijnden, Eric
|
|
2006
|
429 |
1-3 |
p. 310-316
7 p.
|
article
|
| 51 |
Singlet internal conversion processes in the order of 1 B u + → 3 A g - → 1 B u - → 2 A g - → 1 A g - in all-trans-spheroidene and lycopene as revealed by subpicosecond time-resolved Raman spectroscopy
|
Rondonuwu, Ferdy S.
|
|
2006
|
429 |
1-3 |
p. 234-238
5 p.
|
article
|
| 52 |
Spectral origins and ionization potentials of guanine tautomers: Theoretical elucidation of experimental findings
|
Shukla, M.K.
|
|
2006
|
429 |
1-3 |
p. 261-265
5 p.
|
article
|
| 53 |
Spin- and phase transition in the spin crossover complex [Fe(ptz)6](BF4)2 studied by nuclear inelastic scattering of synchrotron radiation and by DFT calculations
|
Böttger, Lars H.
|
|
2006
|
429 |
1-3 |
p. 189-193
5 p.
|
article
|
| 54 |
Structure and stability of the (H2O)21 and (H2O)20 ·(H2S) clusters: Relevance of cluster systems to gas hydrate formation
|
McCarthy, Valerie N.
|
|
2006
|
429 |
1-3 |
p. 166-168
3 p.
|
article
|
| 55 |
TD-DFT investigation on the low-lying excited states of spiro-bithiophene
|
Yang, S.Y.
|
|
2006
|
429 |
1-3 |
p. 180-184
5 p.
|
article
|
| 56 |
TeO2 nanoparticles synthesized by evaporation of tellurium in atmospheric microwave-plasma torch-flame
|
Cho, Soon Cheon
|
|
2006
|
429 |
1-3 |
p. 214-218
5 p.
|
article
|
| 57 |
The ν 3 band of CD3CD3: High resolution stimulated Raman spectrum and global three band analysis
|
Moazzen-Ahmadi, N.
|
|
2006
|
429 |
1-3 |
p. 13-17
5 p.
|
article
|
| 58 |
Theoretical study of the bond energy in n-silanes and n-germanes: Comparison with n-alkanes
|
Alkorta, Ibon
|
|
2006
|
429 |
1-3 |
p. 58-61
4 p.
|
article
|
| 59 |
The structure of protonated HCP: A classical or non-classical ion?
|
Del Bene, Janet E.
|
|
2006
|
429 |
1-3 |
p. 23-26
4 p.
|
article
|
| 60 |
Time-resolved Raman evidence for energy ‘funneling’ through propionate side chains in heme ‘cooling’ upon photolysis of carbonmonoxy myoglobin
|
Gao, Ying
|
|
2006
|
429 |
1-3 |
p. 239-243
5 p.
|
article
|
| 61 |
Total cross section for electron scattering by H2S and C2F6 at 30–5000eV: Considering the geometric shielding effect
|
Shi, D.H.
|
|
2006
|
429 |
1-3 |
p. 271-275
5 p.
|
article
|
| 62 |
Toward the stable optical trapping of a droplet with counter laser beams under microgravity
|
Isomura, Akihiro
|
|
2006
|
429 |
1-3 |
p. 321-325
5 p.
|
article
|
| 63 |
Two contrary effects of electron transfer on the structures and stability of dimetallofullerenes
|
Gan, Li-Hua
|
|
2006
|
429 |
1-3 |
p. 185-188
4 p.
|
article
|
| 64 |
Ultrasonic attenuation spectrometry study of α-cyclodextrin+KI complexation in water
|
Haller, J.
|
|
2006
|
429 |
1-3 |
p. 97-102
6 p.
|
article
|
| 65 |
Unbalanced strain-directed functionalization of carbon nanohorns: A theoretical investigation based on complementary methods
|
Petsalakis, Ioannis D.
|
|
2006
|
429 |
1-3 |
p. 194-198
5 p.
|
article
|
| 66 |
Vibrational behavior of tetrahedral d0 oxo-compounds: A theoretical study
|
Carbonniere, Philippe
|
|
2006
|
429 |
1-3 |
p. 52-57
6 p.
|
article
|
| 67 |
Vibrational population relaxation of thiocyanate ion in polar solvents studied by ultrafast infrared spectroscopy
|
Ohta, Kaoru
|
|
2006
|
429 |
1-3 |
p. 136-140
5 p.
|
article
|
Journal description