| nr |
titel |
auteur |
tijdschrift |
jaar |
jaarg. |
afl. |
pagina('s) |
type |
| 1 |
Ab initio classical trajectory calculations of 1,3-cyclobutanedione radical cation dissociation
|
Zhou, Jia
|
|
2012
|
131 |
2 |
p. 1-5
|
artikel
|
| 2 |
Acetylene aggregates via cluster-building algorithm and molecular tailoring approach
|
Rahalkar, Anuja P.
|
|
2012
|
131 |
2 |
p. 1-7
|
artikel
|
| 3 |
A theoretical investigation on the effect of π–π stacking interaction on 1H isotropic chemical shielding in certain homo- and hetero-nuclear aromatic systems
|
Majumder, Moumita
|
|
2012
|
131 |
2 |
p. 1-11
|
artikel
|
| 4 |
Behaviour of density functional theory for electric response properties at distorted geometries of molecules
|
Shedge, Sapana V.
|
|
2012
|
131 |
2 |
p. 1-10
|
artikel
|
| 5 |
Chemical bonding descriptors based on electron density inhomogeneity measure: a comparison with ELI-D
|
Finzel, K.
|
|
2012
|
131 |
2 |
p. 1-8
|
artikel
|
| 6 |
Chemical bonding in oblatonido ditantalaboranes and related compounds
|
King, R. Bruce
|
|
2012
|
131 |
2 |
p. 1-8
|
artikel
|
| 7 |
Comparative study on the Al–Al multiple bond in Na2[Arx′AlAlArx′] and H2[Arx′AlAlArx′] (Arx′ = C6H3-2, 6-(C6H5)2)
|
Li, Xiaoyan
|
|
2012
|
131 |
2 |
p. 1-7
|
artikel
|
| 8 |
Computational methodology for chirality determination in the Soai reaction by crystals: γ-glycine
|
Carter, Damien J.
|
|
2012
|
131 |
2 |
p. 1-7
|
artikel
|
| 9 |
Electrically polarized valence basis sets for the SBKJC effective core potential developed for calculations of dynamic polarizabilities and Raman intensities
|
Vidal, Luciano N.
|
|
2012
|
131 |
2 |
p. 1-8
|
artikel
|
| 10 |
Examining the impact of ancillary ligand basicity on copper(I)–ethylene binding interactions: a DFT study
|
Pernicone, Naomi C.
|
|
2012
|
131 |
2 |
p. 1-12
|
artikel
|
| 11 |
Exploration of conformations and quantum chemical investigation of l-tyrosine dimers, anions, cations and zwitterions: a DFT study
|
Purushotham, Uppula
|
|
2012
|
131 |
2 |
p. 1-14
|
artikel
|
| 12 |
Force reversed method for locating transition states
|
Sun, Keju
|
|
2012
|
131 |
2 |
p. 1-10
|
artikel
|
| 13 |
Halogen bonding and beyond: factors influencing the nature of CN–R and SiN–R complexes with F–Cl and Cl2
|
Politzer, Peter
|
|
2012
|
131 |
2 |
p. 1-10
|
artikel
|
| 14 |
Imperfect periodicity and systematic changes of some structural features along linear polymers: the case of rod-like boron/nitrogen nanostructures
|
Simon, Eva
|
|
2012
|
131 |
2 |
p. 1-11
|
artikel
|
| 15 |
Intermolecular interactions in nitrogen-containing aromatic systems
|
Sütay, Berkay
|
|
2012
|
131 |
2 |
p. 1-13
|
artikel
|
| 16 |
Low-lying electronic excitations and optical absorption spectra of the black dye sensitizer: a first-principles study
|
Delgado, Alain
|
|
2012
|
131 |
2 |
p. 1-14
|
artikel
|
| 17 |
Mayer’s orthogonalization: relation to the Gram-Schmidt and Löwdin’s symmetrical scheme
|
Nagy, Péter R.
|
|
2012
|
131 |
2 |
p. 1-6
|
artikel
|
| 18 |
Molecular design and theoretical investigation on novel porphyrin derivatives for dye-sensitized solar cells
|
Dong, Hao
|
|
2012
|
131 |
2 |
p. 1-11
|
artikel
|
| 19 |
New insights into oxidation properties and band structure of fluorescein dyes from ab initio calculations
|
Buonocore, Francesco
|
|
2012
|
131 |
2 |
p. 1-9
|
artikel
|
| 20 |
Proton-bound homodimers involving second-row atoms
|
Chan, Bun
|
|
2012
|
131 |
2 |
p. 1-8
|
artikel
|
| 21 |
Reactivity of H2O and the Si-terminated surface of silicon carbide studied with ONIOM method
|
Liu, Yan
|
|
2012
|
131 |
2 |
p. 1-7
|
artikel
|
| 22 |
Ruthenium(II) complexes with new large-surface ligands based on electron-accepting expanded pyridiniums: insights from density functional theory
|
Zeroual, Samira
|
|
2012
|
131 |
2 |
p. 1-10
|
artikel
|
| 23 |
Segmented contracted basis sets for atoms H through Xe: Sapporo-(DK)-nZP sets (n = D, T, Q)
|
Noro, Takeshi
|
|
2012
|
131 |
2 |
p. 1-8
|
artikel
|
| 24 |
Structure-stability diagrams and stability-reactivity landscapes: a conceptual DFT study
|
Chattaraj, Pratim Kumar
|
|
2012
|
131 |
2 |
p. 1-8
|
artikel
|
| 25 |
The bonding in hexagonal Ba2/3Pt3B2 and CeCo3B2 type ternary metal borides
|
Seong, Seeyearl
|
|
2012
|
131 |
2 |
p. 1-10
|
artikel
|
| 26 |
Theoretical investigation for spectroscopic constants of ground-state alkaline-earth dimers with high accuracy
|
Yang, Dong-Dong
|
|
2012
|
131 |
2 |
p. 1-9
|
artikel
|
| 27 |
Theoretical reference values for the AE6 and BH6 test sets from explicitly correlated coupled-cluster theory
|
Haunschild, Robin
|
|
2012
|
131 |
2 |
p. 1-7
|
artikel
|
| 28 |
Theoretical studies on anionic clusters of sulfate anions and carbon dioxide, SO4−1/−2(CO2)n, n = 1−4
|
Grein, Friedrich
|
|
2012
|
131 |
2 |
p. 1-9
|
artikel
|
| 29 |
Theoretical studies on the chemical decomposition of 5-aza-2′-deoxycytidine: DFT study and Monte Carlo simulation
|
Gao, Jie Ying
|
|
2012
|
131 |
2 |
p. 1-16
|
artikel
|
| 30 |
Theoretical study for the CH3OCF2CF2OCHO + Cl reaction
|
Jin, Tong-yin
|
|
2012
|
131 |
2 |
p. 1-10
|
artikel
|
| 31 |
Theoretical study on reaction mechanism of sulfuric acid and ammonia and hydration of (NH4)2SO4
|
Liu, Wei-Wei
|
|
2012
|
131 |
2 |
p. 1-10
|
artikel
|
| 32 |
Use of quantum mechanics/molecular mechanics-based FEP method for calculating relative binding affinities of FBPase inhibitors for type-2 diabetes
|
Rathore, R. S.
|
|
2012
|
131 |
2 |
p. 1-10
|
artikel
|
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