| nr |
titel |
auteur |
tijdschrift |
jaar |
jaarg. |
afl. |
pagina('s) |
type |
| 1 |
A molecular beam scattering investigation of methanol–noble gas complexes: Characterization of the isotropic potential and insights into the nature of the interaction
|
Cappelletti, D.
|
|
2012
|
545 |
C |
p. 14-20
7 p.
|
artikel
|
| 2 |
Analysis of surface structures of hydrogen bonding in protein–ligand interactions using the alpha shape model
|
Zhou, Weiqiang
|
|
2012
|
545 |
C |
p. 125-131
7 p.
|
artikel
|
| 3 |
An atoms-in-molecules study on selected tautomeric triads
|
Zborowski, Krzysztof K.
|
|
2012
|
545 |
C |
p. 144-147
4 p.
|
artikel
|
| 4 |
Antiferroelectric domains in liquid crystalline methacrylic polymers
|
González-Henríquez, C.M.
|
|
2012
|
545 |
C |
p. 29-34
6 p.
|
artikel
|
| 5 |
Assessing the importance of Van der Waals interactions on the adsorption of azobenzene on the rutile TiO2(110) surface
|
Prates Ramalho, J.P.
|
|
2012
|
545 |
C |
p. 60-65
6 p.
|
artikel
|
| 6 |
Binding properties of a nitrogen atom onto an anionic golden fullerene Au 16 -
|
Kim , Gunn
|
|
2012
|
545 |
C |
p. 83-87
5 p.
|
artikel
|
| 7 |
Computational study of bond dissociation enthalpies for lignin model compounds: β-5 Arylcoumaran
|
Younker, Jarod M.
|
|
2012
|
545 |
C |
p. 100-106
7 p.
|
artikel
|
| 8 |
Contents
|
|
|
2012
|
545 |
C |
p. iii-ix
nvt p.
|
artikel
|
| 9 |
Dynamics of ultrafast photoinduced heterogeneous electron transfer, implications for recent solar energy conversion scenarios
|
Gundlach, Lars
|
|
2012
|
545 |
C |
p. 35-39
5 p.
|
artikel
|
| 10 |
Editorial Board
|
|
|
2012
|
545 |
C |
p. IFC-
1 p.
|
artikel
|
| 11 |
Effects of the basis set superposition error on optimized geometries of trimer complexes (Part I)
|
Kim, Chang Kon
|
|
2012
|
545 |
C |
p. 112-117
6 p.
|
artikel
|
| 12 |
Electronic structure study of the triplet azulene-like molecules
|
Radenković, Slavko
|
|
2012
|
545 |
C |
p. 132-137
6 p.
|
artikel
|
| 13 |
Fluorinated derivatives of sp 2 graphene allotropes: Structure, stability, and electronic properties
|
Enyashin, A.N.
|
|
2012
|
545 |
C |
p. 78-82
5 p.
|
artikel
|
| 14 |
Hydrogen trapped in Be n cluster cages: The atomic encapsulation option
|
Naumkin, Fedor Y.
|
|
2012
|
545 |
C |
p. 44-49
6 p.
|
artikel
|
| 15 |
Intrinsic lifetimes and kinetic stability in media of noble-gas hydrides
|
Gerber, R. Benny
|
|
2012
|
545 |
C |
p. 1-8
8 p.
|
artikel
|
| 16 |
Ketone physics – structure, conformations, and dynamics of methyl isobutyl ketone explored by microwave spectroscopy and quantum chemical calculations
|
Zhao, Yueyue
|
|
2012
|
545 |
C |
p. 9-13
5 p.
|
artikel
|
| 17 |
Magnesium amidoborane monoammoniate: Plane-wave DFT calculations
|
Gotsis, H.J.
|
|
2012
|
545 |
C |
p. 26-28
3 p.
|
artikel
|
| 18 |
MDMS: Molecular dynamics meta-simulator for evaluating exchange type sampling methods
|
Smith, Daniel B.
|
|
2012
|
545 |
C |
p. 118-124
7 p.
|
artikel
|
| 19 |
Methylation and the system-size effect over the structural, electronic, magnetic (NICS) and reactive properties of pentalene derivatives
|
Barboza, Cristina A.
|
|
2012
|
545 |
C |
p. 88-94
7 p.
|
artikel
|
| 20 |
Nonclassical hydrides of Ni+ in ZSM-5 zeolite structures: A hybrid DFT study
|
Georgiev, P.A.
|
|
2012
|
545 |
C |
p. 66-70
5 p.
|
artikel
|
| 21 |
Photoelectron spectroscopy and density functional calculations of Cu n BO2(OH)− (n =1,2) clusters
|
Feng, Yuan
|
|
2012
|
545 |
C |
p. 21-25
5 p.
|
artikel
|
| 22 |
Stokes shift dynamics of [Na][TOTO] – A new class of ionic liquids: A comparative study with more common imidazolium analogs
|
Daschakraborty, Snehasis
|
|
2012
|
545 |
C |
p. 54-59
6 p.
|
artikel
|
| 23 |
Structural phase transition and band gap of uniaxially deformed (6,0) carbon nanotube
|
Poklonski, Nikolai A.
|
|
2012
|
545 |
C |
p. 71-77
7 p.
|
artikel
|
| 24 |
The aromaticity of the [Re3(μ-X)3X9]3− clusters, X=Cl, Br, I
|
Alvarado-Soto, Leonor
|
|
2012
|
545 |
C |
p. 50-53
4 p.
|
artikel
|
| 25 |
The conformational sensitivity of iterative stockholder partitioning schemes
|
Verstraelen , T.
|
|
2012
|
545 |
C |
p. 138-143
6 p.
|
artikel
|
| 26 |
Two-photon absorption of Si n (n =3–10) clusters compared with Si bulk
|
Lan, You-Zhao
|
|
2012
|
545 |
C |
p. 95-99
5 p.
|
artikel
|
| 27 |
Vibrational vs. electronic coherences in 2D spectrum of molecular systems
|
Butkus, Vytautas
|
|
2012
|
545 |
C |
p. 40-43
4 p.
|
artikel
|
| 28 |
Which oxidation state is preferable at S 0 state in oxygen-evolving complex, Mn4(II, III, IV, IV) or Mn4(III, III, III, IV)? A B3LYP study
|
Ichino, Tomoya
|
|
2012
|
545 |
C |
p. 107-111
5 p.
|
artikel
|
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