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                             59 gevonden resultaten
nr titel auteur tijdschrift jaar jaarg. afl. pagina('s) type
1 Ab initio quantum chemical investigation of several isomers of anionic Si6 Takahashi, Masae
 2006
 418 4-6 p. 475-480
6 p.
 artikel
2 Ab initio surface hopping simulation on dissociative recombination of H3O+ Kayanuma, Megumi
 2006
 418 4-6 p. 511-518
8 p.
 artikel
3 A density functional study on the effect of the zeolite cavity on its catalytic activity: The dehydrogenation and cracking reactions of isobutane over HZSM-5 and HY zeolites Milas, Ivan
 2006
 418 4-6 p. 368-372
5 p.
 artikel
4 AFM imaging of wrapped multiwall carbon nanotube in DNA Takahashi, H.
 2006
 418 4-6 p. 535-539
5 p.
 artikel
5 A 35-fs time-resolved absorption study of all-trans retinal in a nonpolar solvent: Ultrafast photophysics revisited Ishii, Kunihiko
 2006
 418 4-6 p. 307-310
4 p.
 artikel
6 A highly correlated ab initio investigation of the temperature-dependent conformational analysis of cycloheptane Anconi, Cleber P.A.
 2006
 418 4-6 p. 459-466
8 p.
 artikel
7 A quasilinear RISM approach for the computation of solvation free energy of ionic species Chuev, G.N.
 2006
 418 4-6 p. 485-489
5 p.
 artikel
8 Author Index 2006
 418 4-6 p. 591-601
11 p.
 artikel
9 Comparison of trigonal B2O3 structures with high and low space-group symmetry Islam, Mazharul M.
 2006
 418 4-6 p. 565-568
4 p.
 artikel
10 Computation of precise two-electron correlation energies with imprecise Hartree–Fock orbitals Valeev, Edward F.
 2006
 418 4-6 p. 333-336
4 p.
 artikel
11 Contribution of two-photon and excited state absorption in ‘axial-bonding’ type hybrid porphyrin arrays under resonant electronic excitation Kiran, P. Prem
 2006
 418 4-6 p. 442-447
6 p.
 artikel
12 Diameter-dependent voltammetric properties of carbon nanotubes Hu, Chenguo
 2006
 418 4-6 p. 524-529
6 p.
 artikel
13 Diffusion and single molecule dynamics on biomolecular interface binding energy landscape Wang, Jin
 2006
 418 4-6 p. 544-548
5 p.
 artikel
14 Dynamic polarizability calculation with fragment molecular orbital scheme Mochizuki, Yuji
 2006
 418 4-6 p. 418-422
5 p.
 artikel
15 Dynamics of dopant product formation in the nanosecond irradiation of doped PMMA at 248 and 193nm: Temporal evolution of temperature and viscosity Bounos, Giannis
 2006
 418 4-6 p. 317-322
6 p.
 artikel
16 Editorial Board 2006
 418 4-6 p. CO2-
1 p.
 artikel
17 Efficient evaluation of the error vector in the direct inversion in the iterative subspace scheme Khaliullin, Rustam Z.
 2006
 418 4-6 p. 359-360
2 p.
 artikel
18 First-principles study of the stability and electronic properties of sheets and nanotubes of elemental boron Lau, Kah Chun
 2006
 418 4-6 p. 549-554
6 p.
 artikel
19 GMX approximation for the linear E ⊗ ϵ Jahn–Teller effect Mancini, Jay D.
 2006
 418 4-6 p. 502-505
4 p.
 artikel
20 High pressure small-angle neutron scattering study of the aggregation state of β-lactoglobulin in water and in water/ethylene-glycol solutions Ortore, Maria Grazia
 2006
 418 4-6 p. 342-346
5 p.
 artikel
21 Hydrogen and ethanol sensors based on ZnO nanorods, nanowires and nanotubes Rout, Chandra Sekhar
 2006
 418 4-6 p. 586-590
5 p.
 artikel
22 Hydrogen bonding of DNA base pairs and information entropy: From molecular electron density perspective Parthasarathi, R.
 2006
 418 4-6 p. 530-534
5 p.
 artikel
23 Infrared spectra of the H2O–Kr and H2O–Xe complexes in argon matrices Hirabayashi, Shinichi
 2006
 418 4-6 p. 323-327
5 p.
 artikel
24 Interpolation density values on a cartesian grid: Improving the efficiency of Lebedev based numerical integration in Kohn–Sham density functional algorithms Brown, Shawn T.
 2006
 418 4-6 p. 490-495
6 p.
 artikel
25 Isotropic–nematic transition in liquid crystals confined between rough walls Cheung, D.L.
 2006
 418 4-6 p. 392-396
5 p.
 artikel
26 Modeling enzymatic processes: A molecular simulation analysis of the origins of regioselectivity Pieraccini, Stefano
 2006
 418 4-6 p. 373-376
4 p.
 artikel
27 Molecular dynamics of ethylene glycol adsorbed in NaX: NMR and broadband dielectric spectroscopy studies Erdem, Özlen F.
 2006
 418 4-6 p. 454-458
5 p.
 artikel
28 Multiple pathways in the photodynamics of a polar π-bond: A case study of silaethylene Zechmann, Gunther
 2006
 418 4-6 p. 377-382
6 p.
 artikel
29 Novel spin transition observed in two quasi-one-dimensional spin system based on [M(mnt)2]− monoanion compounds (M=Ni or Pt; mnt2− =maleonitriledithiolate) Ren, X.M.
 2006
 418 4-6 p. 423-427
5 p.
 artikel
30 On combining molecular dynamics and stochastic dynamics simulations to compute reaction rates in liquids: Bond fission in HONO in liquid Kr Guo, Yin
 2006
 418 4-6 p. 351-354
4 p.
 artikel
31 On the stability of dense versus cage-shaped water clusters: Quantum-chemical investigations of zero-point energies, free energies, basis-set effects and IR spectra of (H2O)12 and (H2O)20 Lenz, Annika
 2006
 418 4-6 p. 361-367
7 p.
 artikel
32 On the use of theoretical tools in the study of photophysical properties of the new Eu(fod)3 complex with diphenbipy dos Santos, Edjane R.
 2006
 418 4-6 p. 337-341
5 p.
 artikel
33 Periodic Hartree–Fock study of the elasticity of pentaerythritol tetranitrate Brand, Holmann V.
 2006
 418 4-6 p. 428-432
5 p.
 artikel
34 Phase shift cavity ring down at low temperatures: Vibration–rotation overtone absorption of H–D (Δv =4) at 297 and 105K Moehnke, Craig J.
 2006
 418 4-6 p. 576-580
5 p.
 artikel
35 Photophysical properties of gallium hydroxyl tetratolylporphyrin and 132-demethoxycarbonyl-(gallium hydroxyl)–methyl-pheophorbide a Litwinski, Christian
 2006
 418 4-6 p. 355-358
4 p.
 artikel
36 Photophysics and excited-state proton transfer of 2′-hydroxy-2-trans-styrylquinoline Wang, Shun-Li
 2006
 418 4-6 p. 397-401
5 p.
 artikel
37 Protein transport through gold-coated, charged nanopores: Effects of applied voltage Chun, Kyoung-Yong
 2006
 418 4-6 p. 561-564
4 p.
 artikel
38 Pseudocapacitive characteristic of lithium ion storage in hydrogen titanate nanotubes Li, Junrong
 2006
 418 4-6 p. 506-510
5 p.
 artikel
39 Purification and characterization of double-wall carbon nanotubes synthesized by catalytic chemical vapor deposition on mesoporous silica Ramesh, P.
 2006
 418 4-6 p. 408-412
5 p.
 artikel
40 QCT calculations for the process N2(v)+N→N2(v′)+N in the whole vibrational range Esposito, F.
 2006
 418 4-6 p. 581-585
5 p.
 artikel
41 Rate constants of gas-phase reactions of trans-cyc-CF2CF2CHFCHF– and cyc-CF2CF2CH2CHCl– with OH radicals at 253–328K Chen, L.
 2006
 418 4-6 p. 519-523
5 p.
 artikel
42 Reactivity of silicon carbonyl with ethylene Belanzoni, P.
 2006
 418 4-6 p. 383-385
3 p.
 artikel
43 Relation between absorption and crystallinity of poly(3-hexylthiophene)/fullerene films for plastic solar cells Zhokhavets, Uladzimir
 2006
 418 4-6 p. 347-350
4 p.
 artikel
44 Relativistic density-functional study on the dehydrogenation reactivity of PtMCH 2 + ( M = Cu , Ag , Au , Pt ) toward NH3 Xia, Fei
 2006
 418 4-6 p. 386-391
6 p.
 artikel
45 Scalar relativistic correction to nucleus-independent chemical shifts of coinage-metal compounds: How does the pseudopotential approximation perform? Corminboeuf, Clémence
 2006
 418 4-6 p. 437-441
5 p.
 artikel
46 Single-reference, size-extensive, non-iterative coupled-cluster approaches to bond breaking and biradicals Piecuch, Piotr
 2006
 418 4-6 p. 467-474
8 p.
 artikel
47 The atomic-scale studies of the behavior of the crystal dissolution in a molten metal Yu, Chang-Ho
 2006
 418 4-6 p. 433-436
4 p.
 artikel
48 The interaction of X2 (X=F, Cl, and Br) with active sites of graphite Xu, Yi-Jun
 2006
 418 4-6 p. 413-417
5 p.
 artikel
49 The lowest-lying doublet electronic states of CoC – A theoretical study Borin, Antonio Carlos
 2006
 418 4-6 p. 311-316
6 p.
 artikel
50 Theoretical CASPT2 study of the excited state double proton transfer reaction in the 7-azaindole dimer Serrano-Andrés, Luis
 2006
 418 4-6 p. 569-575
7 p.
 artikel
51 Theoretical study for (BN)10 isomers and (BN) n C20−2n ring structures Xu, Shu-Hong
 2006
 418 4-6 p. 297-301
5 p.
 artikel
52 Theoretical study on characteristics of structure and vibrational frequency of spiro-linked complex Zn(PyIm)2 (PyIm=2(2′-pyridine)-imidazole) in excited state Kan, Y.H.
 2006
 418 4-6 p. 302-306
5 p.
 artikel
53 The vibronic effects in the excited 11Eu state of (CO)4 dianion in terms of time dependent (TD) density functional theory: The resonance and pre-resonance Raman studies Zazakowny, Piotr
 2006
 418 4-6 p. 555-560
6 p.
 artikel
54 Three-dimensional real-space crystallography of MCM-48 mesoporous silica revealed by scanning transmission electron tomography Yates, Timothy J.V.
 2006
 418 4-6 p. 540-543
4 p.
 artikel
55 Time-resolved Fourier transform infrared emission spectroscopy of H 3 + molecular ion Civiš, S.
 2006
 418 4-6 p. 448-453
6 p.
 artikel
56 Torsional potential of π-conjugated molecules using the localized Hartree–Fock Kohn–Sham exchange potential Fabiano, E.
 2006
 418 4-6 p. 496-501
6 p.
 artikel
57 Vacuum ultraviolet photodissociation of SH radical at 121.6nm Chen, Shiping
 2006
 418 4-6 p. 328-332
5 p.
 artikel
58 Variational path integral simulations using discretized coordinates Hinde, Robert J.
 2006
 418 4-6 p. 481-484
4 p.
 artikel
59 Vibrational relaxation in ionic liquids and ionic liquid reverse micelles Sando, Gerald M.
 2006
 418 4-6 p. 402-407
6 p.
 artikel
                             59 gevonden resultaten
 
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