| nr |
titel |
auteur |
tijdschrift |
jaar |
jaarg. |
afl. |
pagina('s) |
type |
| 1 |
A barrier-free atom–molecule reaction: F+HONO
|
Geng, Cai-Yun
|
|
2006
|
324 |
2-3 |
p. 474-482
9 p.
|
artikel
|
| 2 |
Ab initio configuration interaction study on the energetics and electronic structure of the 1–52Σ+ and 1–32Π states of CS+
|
Honjou, Nobumitsu
|
|
2006
|
324 |
2-3 |
p. 413-419
7 p.
|
artikel
|
| 3 |
Ab initio study of solvent effects on the acetohydroxamic acid deprotonation processes
|
Mora-Diez, N.
|
|
2006
|
324 |
2-3 |
p. 350-358
9 p.
|
artikel
|
| 4 |
Acetic acid electronic state spectroscopy by high-resolution vacuum ultraviolet photo-absorption, electron impact, He(I) photoelectron spectroscopy and ab initio calculations
|
Limão-Vieira, P.
|
|
2006
|
324 |
2-3 |
p. 339-349
11 p.
|
artikel
|
| 5 |
A computational study on the enhanced stabilization of aminophenol derivatives by internal hydrogen bonding
|
Gomes, José R.B.
|
|
2006
|
324 |
2-3 |
p. 600-608
9 p.
|
artikel
|
| 6 |
A matrix isolation and theoretical study of SiF4 dimers spectra
|
Ignatov, S.K.
|
|
2006
|
324 |
2-3 |
p. 753-766
14 p.
|
artikel
|
| 7 |
An experimental and theoretical investigation of the valence double photoionisation of the iodine molecule
|
Edvardsson, D.
|
|
2006
|
324 |
2-3 |
p. 674-678
5 p.
|
artikel
|
| 8 |
A novel chalcone-analogue as an optical sensor based on ground and excited states intramolecular charge transfer: A combined experimental and theoretical study
|
Fayed, Tarek A.
|
|
2006
|
324 |
2-3 |
p. 631-638
8 p.
|
artikel
|
| 9 |
A study of vibronic coupling in excited neutral and ionic states of carbon dioxide
|
Shaw, D.A.
|
|
2006
|
324 |
2-3 |
p. 515-526
12 p.
|
artikel
|
| 10 |
A theoretical investigation for the reaction of CH3CH2SH with atomic H: Mechanism and kinetics properties
|
Zhang, Qingzhu
|
|
2006
|
324 |
2-3 |
p. 298-306
9 p.
|
artikel
|
| 11 |
A theoretical study on the strength of two-center three-electron bonds in the NO3 radical adducts of reduced sulfur molecules, H2S, CH3SH, CH3SCH3, and CH3SSCH3
|
Uchimaru, Tadafumi
|
|
2006
|
324 |
2-3 |
p. 465-473
9 p.
|
artikel
|
| 12 |
Atomic hydrogen transmission through five-membered carbon ring by the mechanism of non-adiabatic tunneling
|
Nanbu, Shinkoh
|
|
2006
|
324 |
2-3 |
p. 721-732
12 p.
|
artikel
|
| 13 |
Calculation of electronic circular dichroism spectra by rotating wave approximation
|
Ma, Y.
|
|
2006
|
324 |
2-3 |
p. 622-630
9 p.
|
artikel
|
| 14 |
Classical and quantum dynamics of the O+CN reaction
|
Abrahamsson, Erik
|
|
2006
|
324 |
2-3 |
p. 507-514
8 p.
|
artikel
|
| 15 |
Conductance calculation of LiPF6 in organic solutions based on mean spherical approximation theory
|
He, Xiangming
|
|
2006
|
324 |
2-3 |
p. 767-770
4 p.
|
artikel
|
| 16 |
Current–voltage curves for molecular junctions computed using all-electron basis sets
|
Bauschlicher Jr., Charles W.
|
|
2006
|
324 |
2-3 |
p. 647-652
6 p.
|
artikel
|
| 17 |
Differential temperature laser induced fluorescence spectroscopy
|
Duan, Zicheng
|
|
2006
|
324 |
2-3 |
p. 709-720
12 p.
|
artikel
|
| 18 |
Direct ab initio molecular dynamics study on a SN2 reaction OH− +CH3Cl→CH3OH+Cl−: Effect of non-zero impact parameter on the reaction dynamics
|
Tachikawa, Hiroto
|
|
2006
|
324 |
2-3 |
p. 639-646
8 p.
|
artikel
|
| 19 |
Electronic structure calculations of acetonitrile cluster anions: Stabilization mechanism of molecular radical anions by solvation
|
Takayanagi, Toshiyuki
|
|
2006
|
324 |
2-3 |
p. 679-688
10 p.
|
artikel
|
| 20 |
Estimation of critical amplitudes of the correlation length by means of calorimetric and viscosimetric measurements
|
Souto-Caride, M.
|
|
2006
|
324 |
2-3 |
p. 483-488
6 p.
|
artikel
|
| 21 |
Excited state intramolecular proton transfer in 3-hydroxy-2-naphthaldehyde: A combined study by absorption and emission spectroscopy and quantum chemical calculation
|
Mahanta, Subrata
|
|
2006
|
324 |
2-3 |
p. 742-752
11 p.
|
artikel
|
| 22 |
Fabrication and nonlinear optical properties of an ultrathin film with acceptor–donor periodically overlapping structure
|
Jiang, Li
|
|
2006
|
324 |
2-3 |
p. 556-562
7 p.
|
artikel
|
| 23 |
First-principles computation of the anharmonic vibrational spectra of sulfuryl halides SO2X2 (X=F, Cl, Br)
|
Kowal, Andrzej T.
|
|
2006
|
324 |
2-3 |
p. 359-366
8 p.
|
artikel
|
| 24 |
FT-Raman and QM/MM study of the interaction between histamine and DNA
|
Ruiz-Chica, A.J.
|
|
2006
|
324 |
2-3 |
p. 579-590
12 p.
|
artikel
|
| 25 |
Gas phase photoabsorption and mass spectra of l-alanine and l-proline in the soft X-ray region
|
Marinho, R.R.T.
|
|
2006
|
324 |
2-3 |
p. 420-424
5 p.
|
artikel
|
| 26 |
Heats of formation of GeH4, GeF4 and Ge(CH3)4
|
Koizumi, Hideya
|
|
2006
|
324 |
2-3 |
p. 385-392
8 p.
|
artikel
|
| 27 |
IFC
|
|
|
2006
|
324 |
2-3 |
p. CO2-
1 p.
|
artikel
|
| 28 |
Infrared induced isomerizations of water polymers trapped in nitrogen matrix
|
Coussan, S.
|
|
2006
|
324 |
2-3 |
p. 527-540
14 p.
|
artikel
|
| 29 |
Infrared matrix isolation and theoretical studies of the hydrogen bonded complexes between nitrous acid and 1,1-dichloroethylene
|
Olbert-Majkut, Adriana
|
|
2006
|
324 |
2-3 |
p. 689-698
10 p.
|
artikel
|
| 30 |
Initial driving force for proton transfer in Nafion
|
Tsuda, Muneyuki
|
|
2006
|
324 |
2-3 |
p. 393-397
5 p.
|
artikel
|
| 31 |
Investigations of correlation between nitro group charges and C-nitro bond strength, and amino group effects on C-nitro bonds in planar conjugated molecules
|
Zhang, Chaoyang
|
|
2006
|
324 |
2-3 |
p. 547-555
9 p.
|
artikel
|
| 32 |
Kinetic analysis using square-wave stimulation in modulation excitation spectroscopy: Mixing property of a flow-through PM-IRRAS cell
|
Urakawa, Atsushi
|
|
2006
|
324 |
2-3 |
p. 653-658
6 p.
|
artikel
|
| 33 |
Matrix representation of vector potential: DVR and TDDVR formulations and dynamics
|
Puzari, Panchanan
|
|
2006
|
324 |
2-3 |
p. 497-506
10 p.
|
artikel
|
| 34 |
χ (3) measurements and optical limiting in dibenzylideneacetone and its derivatives
|
Kiran, A. John
|
|
2006
|
324 |
2-3 |
p. 699-704
6 p.
|
artikel
|
| 35 |
New approach for the electronic energies of the hydrogen molecular ion
|
Scott, Tony C.
|
|
2006
|
324 |
2-3 |
p. 323-338
16 p.
|
artikel
|
| 36 |
On chiral selectivity of enantiomers using a circularly polarized pulsed laser under resonant and off-resonant conditions
|
Ma, Y.
|
|
2006
|
324 |
2-3 |
p. 367-375
9 p.
|
artikel
|
| 37 |
On the relation between oxygen diffusion and secondary relaxation in glassy n-butanol
|
Syutkin, V.M.
|
|
2006
|
324 |
2-3 |
p. 307-313
7 p.
|
artikel
|
| 38 |
On the role of dissociative πσ* states in the photochemistry of protonated tryptamine and tryptophan: An ab initio study
|
Grégoire, G.
|
|
2006
|
324 |
2-3 |
p. 398-404
7 p.
|
artikel
|
| 39 |
Photophysical properties of trans-3-(4-monomethylamino-phenyl)-acrylonitrile: Evidence of twisted intramolecular charge transfer (TICT) process
|
Chakraborty, Amrita
|
|
2006
|
324 |
2-3 |
p. 733-741
9 p.
|
artikel
|
| 40 |
Prediction of the lowest-energy structures of actinide-series metal clusters using Möbius inversion pair potentials
|
Guo, Jianggui
|
|
2006
|
324 |
2-3 |
p. 314-322
9 p.
|
artikel
|
| 41 |
Solvation structures of the 18-crown-6 in carbon tetrachloride as studied by Monte-Carlo simulation based on ab initio potential models
|
Krongsuk, Sriprajak
|
|
2006
|
324 |
2-3 |
p. 447-454
8 p.
|
artikel
|
| 42 |
Spectral and structural study of two acceptor-substituted pyridinium-betaines of squaric acid: Promising chromophores for nonlinear optical applications
|
Kolev, Tsonko
|
|
2006
|
324 |
2-3 |
p. 489-496
8 p.
|
artikel
|
| 43 |
Strongly hydrogen-bonded water molecule is observed only in the alkaline form of proteorhodopsin
|
Furutani, Yuji
|
|
2006
|
324 |
2-3 |
p. 705-708
4 p.
|
artikel
|
| 44 |
Structures and calculated NLO properties of (acenaphthylene)- and (acenaphthene)Cr(CO)3
|
Tian, Xiaohui
|
|
2006
|
324 |
2-3 |
p. 667-673
7 p.
|
artikel
|
| 45 |
Subject Index
|
|
|
2006
|
324 |
2-3 |
p. 771-779
9 p.
|
artikel
|
| 46 |
TG-FTIR, DSC and quantum chemical studies of the thermal decomposition of quaternary methylammonium halides
|
Sawicka, Marlena
|
|
2006
|
324 |
2-3 |
p. 425-437
13 p.
|
artikel
|
| 47 |
The J- and H-bands of organic dye aggregates
|
Eisfeld, A.
|
|
2006
|
324 |
2-3 |
p. 376-384
9 p.
|
artikel
|
| 48 |
Theoretical approach on spin-dependent conductance in a magnetic-quantum wire
|
Mardaani, Mohammad
|
|
2006
|
324 |
2-3 |
p. 541-546
6 p.
|
artikel
|
| 49 |
Theoretical investigation of hydrogen transfer mechanism in the guanine–cytosine base pair
|
Villani, Giovanni
|
|
2006
|
324 |
2-3 |
p. 438-446
9 p.
|
artikel
|
| 50 |
Theoretical kinetic study of the CH3Br+OH atmospheric system
|
Tzima, Theodora D.
|
|
2006
|
324 |
2-3 |
p. 591-599
9 p.
|
artikel
|
| 51 |
Theoretical studies on dynamics and thermochemistry of the reactions CHClFCHO, CHF2CHO and CClF2CHO with the Cl atom
|
Wang, Ying
|
|
2006
|
324 |
2-3 |
p. 609-621
13 p.
|
artikel
|
| 52 |
Theoretical study of dihydrogen bonds in H n MH⋯HArF and H n MH⋯HKrF complexes (n =1–3; M=Be, Al, Ga, Si, Ge)
|
Solimannejad, Mohammad
|
|
2006
|
324 |
2-3 |
p. 459-464
6 p.
|
artikel
|
| 53 |
Theoretical study on the Cl+CH3S(O)CH3 reaction
|
Zhang, Hui
|
|
2006
|
324 |
2-3 |
p. 291-297
7 p.
|
artikel
|
| 54 |
The physisorption of CH4 on graphite and on a (9,0) carbon nanotube
|
Ricca, Alessandra
|
|
2006
|
324 |
2-3 |
p. 455-458
4 p.
|
artikel
|
| 55 |
The structure of Co2+ in liquid ammonia: Monte Carlo simulation including three-body correction
|
Pranowo, Harno D.
|
|
2006
|
324 |
2-3 |
p. 573-578
6 p.
|
artikel
|
| 56 |
Time-resolved ESR studies on transient radicals photogenerated in solutions of melamine in ethylene glycol
|
Konkin, Alexander L.
|
|
2006
|
324 |
2-3 |
p. 563-572
10 p.
|
artikel
|
| 57 |
Using the quantized mean-field method to model Joule heating in a short nano-conductor
|
Kumpula, J.M.
|
|
2006
|
324 |
2-3 |
p. 659-666
8 p.
|
artikel
|
| 58 |
Vapor–liquid equilibrium calculations of pure compounds from a hard-sphere-chain equation of state: The structure effect
|
Kim, In Ha
|
|
2006
|
324 |
2-3 |
p. 405-412
8 p.
|
artikel
|
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