| nr |
titel |
auteur |
tijdschrift |
jaar |
jaarg. |
afl. |
pagina('s) |
type |
| 1 |
Ab initio structure and energetics of Pu(OH)4 and Pu(OH)4(H2O) n clusters: Comparison between density functional and multi-reference theories
|
Huang, Patrick
|
|
2012
|
543 |
C |
p. 193-198
6 p.
|
artikel
|
| 2 |
A new generalized correlation for accurate vapor pressure prediction
|
An, Hui
|
|
2012
|
543 |
C |
p. 188-192
5 p.
|
artikel
|
| 3 |
A new meta-GGA exchange functional based on an improved constraint-based GGA
|
M. del Campo, Jorge
|
|
2012
|
543 |
C |
p. 179-183
5 p.
|
artikel
|
| 4 |
Anionic and cationic photodissociation of the chloroform molecule excited in the vicinity of the Cl 1s edge
|
Lago, A.F.
|
|
2012
|
543 |
C |
p. 34-40
7 p.
|
artikel
|
| 5 |
A possible molecular mechanism for the pressure reversal of general anaesthetics: Aggregation of halothane in POPC bilayers at high pressure
|
Tu, K.M.
|
|
2012
|
543 |
C |
p. 148-154
7 p.
|
artikel
|
| 6 |
Assembly of HCN hydrogen bonding chains in the gas phase. Binding energies and structures of phenylacetylene +(HCN) n clusters, n =1–4
|
Hamid, Ahmed M.
|
|
2012
|
543 |
C |
p. 23-27
5 p.
|
artikel
|
| 7 |
Comparative theoretical study of the binding of luciferyl-adenylate and dehydroluciferyl-adenylate to firefly luciferase
|
Pinto da Silva, Luís
|
|
2012
|
543 |
C |
p. 137-141
5 p.
|
artikel
|
| 8 |
Comprehensive investigations on the feasibility of nitrogen as a p-type dopant in ZnO
|
Li, Ping
|
|
2012
|
543 |
C |
p. 92-95
4 p.
|
artikel
|
| 9 |
Contents
|
|
|
2012
|
543 |
C |
p. iii-xiii
nvt p.
|
artikel
|
| 10 |
Density functional model of multireference systems based on geminals
|
Cagg, Brett A.
|
|
2012
|
543 |
C |
p. 205-207
3 p.
|
artikel
|
| 11 |
Density functional theory study of heterogeneous CO oxidation over an oxygen-enriched yttria-stabilized zirconia surface
|
Yurkiv, Vitaliy
|
|
2012
|
543 |
C |
p. 213-217
5 p.
|
artikel
|
| 12 |
Direct evidence of energy transfer from Er3+ to Sm3+ in Er3+/Sm3+ co-doped system
|
Liu, Zhenyu
|
|
2012
|
543 |
C |
p. 166-169
4 p.
|
artikel
|
| 13 |
Editorial Board
|
|
|
2012
|
543 |
C |
p. IFC-
1 p.
|
artikel
|
| 14 |
FTIR and DFT-D investigation of the structure of ruthenium pentacarbonyl in small alcohol solvents
|
Lunny, Elizabeth M.
|
|
2012
|
543 |
C |
p. 86-91
6 p.
|
artikel
|
| 15 |
Ground state structure of BNB using fixed-node diffusion Monte Carlo
|
Al-Saidi, W.A.
|
|
2012
|
543 |
C |
p. 41-44
4 p.
|
artikel
|
| 16 |
Importance of spin–orbit coupling in M@Pb12 clusters (M=3d and 4d atoms)
|
Li, Tongwei
|
|
2012
|
543 |
C |
p. 106-110
5 p.
|
artikel
|
| 17 |
Influence of Sn interaction on the structural evolution of Au clusters: A first principles study
|
Sahoo, Suman Kalyan
|
|
2012
|
543 |
C |
p. 121-126
6 p.
|
artikel
|
| 18 |
Kinetics of resonance stabilized CH3CCCH2 radical reactions with NO and NO2
|
Rissanen, Matti P.
|
|
2012
|
543 |
C |
p. 28-33
6 p.
|
artikel
|
| 19 |
Kramers turnover in class of thermodynamically open systems: Effect of interplay of nonlinearity and noises
|
Shit, Anindita
|
|
2012
|
543 |
C |
p. 173-178
6 p.
|
artikel
|
| 20 |
Linker-length dependence of the reorientational dynamics and viscosity of bis(imidazolium)-based ionic liquids incorporating bis(trifluoromethanesulfonyl)amide anions
|
Mandai, Toshihiko
|
|
2012
|
543 |
C |
p. 72-75
4 p.
|
artikel
|
| 21 |
Multiple ionization of CH3I clusters by nanosecond laser: Electron energy distribution and formation mechanism of multiply charged ions
|
Zhao, Wuduo
|
|
2012
|
543 |
C |
p. 55-60
6 p.
|
artikel
|
| 22 |
Optical properties and coherent vibrational oscillations of gold nanostars
|
Wheeler, Damon A.
|
|
2012
|
543 |
C |
p. 127-132
6 p.
|
artikel
|
| 23 |
Phase-transfer synthesis of amorphous palladium nanoparticle-functionalized 3D helical carbon nanofibers and its highly catalytic performance towards hydrazine oxidation
|
Hu, Guangzhi
|
|
2012
|
543 |
C |
p. 96-100
5 p.
|
artikel
|
| 24 |
Photon statistics as an experimental test discriminating between theories of spin-selective radical–ion-pair reactions
|
Dellis, A.T.
|
|
2012
|
543 |
C |
p. 170-172
3 p.
|
artikel
|
| 25 |
Post-growth modification of electrical properties of ZnTe nanowires
|
Faryabi, Hamid
|
|
2012
|
543 |
C |
p. 117-120
4 p.
|
artikel
|
| 26 |
Proton affinity of several basic non-standard amino acids
|
Rožman, Marko
|
|
2012
|
543 |
C |
p. 50-54
5 p.
|
artikel
|
| 27 |
Pseudo-Jahn–Teller origin of icosahedral instability in boron buckyball, B80
|
Muya, Jules Tshishimbi
|
|
2012
|
543 |
C |
p. 111-116
6 p.
|
artikel
|
| 28 |
Rational design of novel A-A-D-A-A type electron donors for small molecule organic solar cells
|
Zhang, Linghai
|
|
2012
|
543 |
C |
p. 199-204
6 p.
|
artikel
|
| 29 |
Reducing the scaling of the fragment molecular orbital method using the multipole method
|
Choi, Cheol Ho
|
|
2012
|
543 |
C |
p. 159-165
7 p.
|
artikel
|
| 30 |
Simulation of the (H2O)8 cluster with the SCC-DFTB electronic structure method
|
Choi, Tae Hoon
|
|
2012
|
543 |
C |
p. 45-49
5 p.
|
artikel
|
| 31 |
Small-angle X-ray scattering study on the fluctuations of supercritical aqueous solution of n-pentane along the critical isotherm of water
|
Morita, Takeshi
|
|
2012
|
543 |
C |
p. 68-71
4 p.
|
artikel
|
| 32 |
Survey of the magnetic behavior of [TTF] and [TTF2]2+ from shielding tensor maps
|
Camacho Gonzalez, Johanna
|
|
2012
|
543 |
C |
p. 184-187
4 p.
|
artikel
|
| 33 |
The influence of water–ethanol mixture on the thermodynamics of complex formation between 18-crown-6 ether and l-phenylalanine
|
Usacheva, T.R.
|
|
2012
|
543 |
C |
p. 155-158
4 p.
|
artikel
|
| 34 |
The irradiation of 1:1 mixture of ammonia:carbon dioxide ice at 30K using 1kev electrons
|
Jheeta, S.
|
|
2012
|
543 |
C |
p. 208-212
5 p.
|
artikel
|
| 35 |
The OH-initiated atmospheric oxidation of divinyl sulfoxide: A theoretical investigation on the reaction mechanism
|
Zhang, Weichao
|
|
2012
|
543 |
C |
p. 61-67
7 p.
|
artikel
|
| 36 |
Thermal collapse of snowflake fractals
|
Gallo, T.
|
|
2012
|
543 |
C |
p. 82-85
4 p.
|
artikel
|
| 37 |
Transformation of the dihedral corrective map for d-amino residues using the CHARMM force field
|
Turpin, Eleanor R.
|
|
2012
|
543 |
C |
p. 142-147
6 p.
|
artikel
|
| 38 |
2,4,6-Trihydroxyacetophenone on zeolite surface: Correlation between electronic relaxation and fragmentation on mass spectra
|
Yamamoto, Ryo
|
|
2012
|
543 |
C |
p. 76-81
6 p.
|
artikel
|
| 39 |
Ultrafast charge delocalization dynamics in aqueous electrolytes: New insights from Auger electron spectroscopy
|
Ottosson, Niklas
|
|
2012
|
543 |
C |
p. 1-11
11 p.
|
artikel
|
| 40 |
Ultrafast, correlated multidimensional shell dynamics of neon matrices after photoexcitation of an NO impurity: An MCTDH approach
|
Uranga-Piña, L.
|
|
2012
|
543 |
C |
p. 12-18
7 p.
|
artikel
|
| 41 |
Vibronic and cation spectroscopy of p-ethynylaniline
|
Su, Yi Jin
|
|
2012
|
543 |
C |
p. 19-22
4 p.
|
artikel
|
| 42 |
Water dispersible functionalized graphene fluoride with significant nonlinear optical response
|
Bourlinos, Athanasios B.
|
|
2012
|
543 |
C |
p. 101-105
5 p.
|
artikel
|
| 43 |
Why hydroxocobalamin is photocatalytically active?
|
Kumar, Manoj
|
|
2012
|
543 |
C |
p. 133-136
4 p.
|
artikel
|
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