| nr |
titel |
auteur |
tijdschrift |
jaar |
jaarg. |
afl. |
pagina('s) |
type |
| 1 |
Accurate mapped trigonometric discrete variable representations for Coulomb singularities in molecules: Applications with H2 + and H2 in cylindrical coordinates
|
Lin, Xiangsong
|
|
2015
|
621 |
C |
p. 35-40
|
artikel
|
| 2 |
An attempt to evaluate the effect of proton-coupled electron transfer on the H-abstraction step of the reaction between 1,1-dimethylhydrazine and cytochrome P450 compound I
|
Hirao, Hajime
|
|
2015
|
621 |
C |
p. 188-192
|
artikel
|
| 3 |
An experimental and theoretical study on rotational constants of vibrationally excited CH2OO
|
Nakajima, Masakazu
|
|
2015
|
621 |
C |
p. 129-133
|
artikel
|
| 4 |
A quantum informational approach for dissecting chemical reactions
|
Duperrouzel, Corinne
|
|
2015
|
621 |
C |
p. 160-164
|
artikel
|
| 5 |
Charge-transfer matrix elements by FMO-LCMO approach: Hole transfer in DNA with parameter tuned range-separated DFT
|
Kitoh-Nishioka, Hirotaka
|
|
2015
|
621 |
C |
p. 96-101
|
artikel
|
| 6 |
Comparison of hydrogen bonds, halogen bonds, CH⋯π interactions, and CX⋯π interactions using high-level ab initio methods
|
Riley, Kevin E.
|
|
2015
|
621 |
C |
p. 165-170
|
artikel
|
| 7 |
Computational investigation of the hydration of alkyl diammonium cations in water clusters
|
Jahangiri, Soran
|
|
2015
|
621 |
C |
p. 85-90
|
artikel
|
| 8 |
Confinement induced binding in noble gas atoms within a BN-doped carbon nanotube
|
Chakraborty, Debdutta
|
|
2015
|
621 |
C |
p. 29-34
|
artikel
|
| 9 |
Contents
|
|
|
2015
|
621 |
C |
p. iii-xi
|
artikel
|
| 10 |
Current–potential response and concentration profiles of redox polymer-mediated enzyme catalysis in biofuel cells – Estimation of Michaelis–Menten constants
|
Saravanakumar, K.
|
|
2015
|
621 |
C |
p. 117-123
|
artikel
|
| 11 |
Cu5(VO4)2(OH)4·H2O nanobelts as anode materials for lithium-ion batteries
|
Zhang, Shaoyan
|
|
2015
|
621 |
C |
p. 1-4
|
artikel
|
| 12 |
Discovery of a new polymorphic phase of ortho-bromobenzophenone
|
Baran, J.
|
|
2015
|
621 |
C |
p. 18-21
|
artikel
|
| 13 |
Dopant chemical potential modulation on oxygen vacancies formation in In2O3: A comparative density functional study
|
Yu, Zhi Gen
|
|
2015
|
621 |
C |
p. 141-145
|
artikel
|
| 14 |
Editorial Board
|
|
|
2015
|
621 |
C |
p. IFC
|
artikel
|
| 15 |
Effect of orbital and ionic dynamics coupling in barrier crossing rates for Car–Parrinello molecular dynamics
|
Mohanam, L.N.
|
|
2015
|
621 |
C |
p. 146-154
|
artikel
|
| 16 |
Effects of orthovanadate-based nanoparticles of various sizes on the aggregation behavior of polymethine dyes in aqueous solutions
|
Grygorova, Ganna
|
|
2015
|
621 |
C |
p. 46-51
|
artikel
|
| 17 |
Effects of volumetric expansion in molecular crystals: A quantum mechanical investigation on aspirin and paracetamol most stable polymorphs
|
Adhikari, Kapil
|
|
2015
|
621 |
C |
p. 109-116
|
artikel
|
| 18 |
Efficient energy transfer between J-aggregates of thiamonomethinecyanine dyes
|
Petrenko, V.Yu.
|
|
2015
|
621 |
C |
p. 22-28
|
artikel
|
| 19 |
Elucidating microscopic structure and dynamics in optically tweezed environments
|
Roy, Debjit
|
|
2015
|
621 |
C |
p. 203-208
|
artikel
|
| 20 |
First principle calculations of the chemisorption of SO x on doped carbon nanotubes and graphene
|
Al-Sunaidi, Abdullah
|
|
2015
|
621 |
C |
p. 65-70
|
artikel
|
| 21 |
Δg: The new aromaticity index based on g-factor calculation applied for polycyclic benzene rings
|
Ucun, Fatih
|
|
2015
|
621 |
C |
p. 5-11
|
artikel
|
| 22 |
How strong are Ca2+–heparin and Zn2+–heparin interactions?
|
Remko, Milan
|
|
2015
|
621 |
C |
p. 12-17
|
artikel
|
| 23 |
Monitoring the alcoholysis of isocyanates with infrared spectroscopy
|
Kössl, F.
|
|
2015
|
621 |
C |
p. 41-45
|
artikel
|
| 24 |
Para–ortho isomerization of H2 +. Non-Born–Oppenheimer direct variational calculations with explicitly correlated all-particle Gaussian functions
|
Kirnosov, Nikita
|
|
2015
|
621 |
C |
p. 134-140
|
artikel
|
| 25 |
P–P heterojunction sensor of self-assembled polyaniline nano-thin film/microstructure silicon array for NH3 detection
|
Tai, Huiling
|
|
2015
|
621 |
C |
p. 58-64
|
artikel
|
| 26 |
Quantitative analysis of a labeled 13C system in NMR
|
Liu, Huawei
|
|
2015
|
621 |
C |
p. 199-202
|
artikel
|
| 27 |
Quantum efficiency enhancement in CsI/metal photocathodes
|
Kong, Lingmei
|
|
2015
|
621 |
C |
p. 155-159
|
artikel
|
| 28 |
Rate coefficients for the reaction of ozone with 2- and 3-carene
|
Chen, H.
|
|
2015
|
621 |
C |
p. 71-77
|
artikel
|
| 29 |
Rate constants for the gas-phase reactions of (Z)-CF3CHCHF and (E)-CF3CHCHF with OH radicals at 253–328K
|
Zhang, Ni
|
|
2015
|
621 |
C |
p. 78-84
|
artikel
|
| 30 |
Relationship between coupling constants in Heisenberg exchange Hamiltonian and Ising model
|
Datta, Sambhu N.
|
|
2015
|
621 |
C |
p. 102-108
|
artikel
|
| 31 |
Roles of charge state and interatomic distance in the magnetic properties of C-doped MgO
|
Kuang, Fang-Guang
|
|
2015
|
621 |
C |
p. 52-57
|
artikel
|
| 32 |
Second-order Møller–Plesset perturbation theory for the transcorrelated Hamiltonian applied to solid-state calculations
|
Ochi, Masayuki
|
|
2015
|
621 |
C |
p. 177-183
|
artikel
|
| 33 |
Solid state electrochemical synthesis of titanium carbide
|
Osarinmwian, C.
|
|
2015
|
621 |
C |
p. 184-187
|
artikel
|
| 34 |
Surface enhanced fluorescence from corroles and SERS studies of explosives using copper nanostructures
|
Hamad, Syed
|
|
2015
|
621 |
C |
p. 171-176
|
artikel
|
| 35 |
The CH3CHOO ‘Criegee intermediate’ and its anion: Isomers, infrared spectra, and W3-F12 energetics
|
Kettner, M.
|
|
2015
|
621 |
C |
p. 193-198
|
artikel
|
| 36 |
Thermophysical properties and eutectic growth of electrostatically levitated and substantially undercooled liquid Zr91.2Si8.8 alloy
|
Hu, L.
|
|
2015
|
621 |
C |
p. 91-95
|
artikel
|
| 37 |
Tyrosine-glycine revisited: Resolving the discrepancy between theory and experiment
|
Holroyd, Leo F.
|
|
2015
|
621 |
C |
p. 124-128
|
artikel
|
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