| nr |
titel |
auteur |
tijdschrift |
jaar |
jaarg. |
afl. |
pagina('s) |
type |
| 1 |
Accurate multi-reference study of Si3 electronic manifold
|
Gonçalves, C. E. M.
|
|
2016
|
135 |
5 |
p. 1-7
|
artikel
|
| 2 |
A complete basis set study of the lowest n–π* and π–π* electronic transitions of acrolein in explicit water environment
|
Bistafa, Carlos
|
|
2016
|
135 |
5 |
p. 1-7
|
artikel
|
| 3 |
Adiabatic and quasi-diabatic study of FrRb: structure, spectroscopy and dipole moments
|
Jendoubi, Ibtissem
|
|
2016
|
135 |
5 |
p. 1-19
|
artikel
|
| 4 |
Astaxanthin interacting with metal clusters: free radical scavenger and photovoltaic materials
|
Martínez, Ana
|
|
2016
|
135 |
5 |
p. 1-15
|
artikel
|
| 5 |
A systematic, quantum-mechanical, finite-order approach for the quantitative determination of molecular internal electric fields in guest–host systems from Stark spectroscopy
|
Wagie, Hannah E.
|
|
2016
|
135 |
5 |
p. 1-15
|
artikel
|
| 6 |
Comparing classical approaches with empirical or quantum-mechanically derived force fields for the simulation electronic lineshapes: application to coumarin dyes
|
Cerezo, Javier
|
|
2016
|
135 |
5 |
p. 1-21
|
artikel
|
| 7 |
Competition between intramolecular hydrogen and pnictogen bonds in protonated systems
|
Sánchez-Sanz, Goar
|
|
2016
|
135 |
5 |
p. 1-13
|
artikel
|
| 8 |
Competition reaction-based prediction of polyamines’ stepwise protonation constants: a case study involving 1,4,7,10-tetraazadecane (2,2,2-tet)
|
Adeyinka, Adedapo S.
|
|
2016
|
135 |
5 |
p. 1-17
|
artikel
|
| 9 |
Dipole analyses for short-circuit current in organic photovoltaic devices of diketopyrrolopyrrole-based donor and PCBM
|
Koda, Shohei
|
|
2016
|
135 |
5 |
p. 1-10
|
artikel
|
| 10 |
Encapsulation of small gas molecules and rare gas atoms inside the octa acid cavitand
|
Chakraborty, Debdutta
|
|
2016
|
135 |
5 |
p. 1-18
|
artikel
|
| 11 |
Experimental and density functional study on electronic structure and electronic circular dichroism of the phenylpyrazole insecticides enantiomers and the probable chiral catabolites
|
Gou, Gao-Zhang
|
|
2016
|
135 |
5 |
p. 1-13
|
artikel
|
| 12 |
Experimental and first-principles IR characterization of quercetin adsorbed on a silica surface
|
Halo, M.
|
|
2016
|
135 |
5 |
p. 1-8
|
artikel
|
| 13 |
Global hybrid exchange energy functional with correct asymptotic behavior of the corresponding potential
|
Carmona-Espíndola, Javier
|
|
2016
|
135 |
5 |
p. 1-10
|
artikel
|
| 14 |
Ground and low-lying excited states of PtCN and PdCN: theoretical investigation including spin–orbit coupling
|
Moon, Jiwon
|
|
2016
|
135 |
5 |
p. 1-9
|
artikel
|
| 15 |
Insights into the value of statistical models and relativistic effects for the investigation of halogenated derivatives of fluorescent probes
|
Rocha, Eduardo P. da
|
|
2016
|
135 |
5 |
p. 1-9
|
artikel
|
| 16 |
Investigating the properties of muchimangin B through comparisons with related and model structures
|
Mammino, Liliana
|
|
2016
|
135 |
5 |
p. 1-15
|
artikel
|
| 17 |
Noble gas endohedral fullerenes, Ng@C60 (Ng=Ar, Kr): a particular benchmark for assessing the account of non-covalent interactions by density functional theory calculations
|
Frecus, Bogdan
|
|
2016
|
135 |
5 |
p. 1-9
|
artikel
|
| 18 |
On the different strength of photoacids
|
Cimino, Paola
|
|
2016
|
135 |
5 |
p. 1-12
|
artikel
|
| 19 |
Photoinduced electron transfer in a dichromophoric peptide: a numerical experiment
|
Aschi, Massimiliano
|
|
2016
|
135 |
5 |
p. 1-10
|
artikel
|
| 20 |
Relativistic double-zeta, triple-zeta, and quadruple-zeta basis sets for the light elements H–Ar
|
Dyall, Kenneth G.
|
|
2016
|
135 |
5 |
p. 1-9
|
artikel
|
| 21 |
Spectroscopic fingerprints of DNA/RNA pyrimidine nucleobases in third-order nonlinear electronic spectra
|
Giussani, Angelo
|
|
2016
|
135 |
5 |
p. 1-18
|
artikel
|
| 22 |
Structural characteristics and photoinduced carrier behaviors of the mixed-phase BiVO4: a first-principles theoretical study
|
Zhang, Lei
|
|
2016
|
135 |
5 |
p. 1-10
|
artikel
|
| 23 |
Tautomerization mechanism and spectral properties of porphyrin–glucose complexes as models of antibacterial material
|
Menéndez, M. Isabel
|
|
2016
|
135 |
5 |
p. 1-15
|
artikel
|
| 24 |
TDDFT investigation on methylviologen, 3,7-diazabenzophosphole, and helical helquat electrochromic systems
|
De Simone, Bruna Clara
|
|
2016
|
135 |
5 |
p. 1-9
|
artikel
|
| 25 |
The influence of the DFT approach on the structure and relative stability of models for cellulose I allomorphs
|
Navarrete-López, Alejandra M.
|
|
2016
|
135 |
5 |
p. 1-13
|
artikel
|
| 26 |
The optical properties of CuPbSbS3-bournonite with photovoltaic applications
|
Tablero, C.
|
|
2016
|
135 |
5 |
p. 1-5
|
artikel
|
| 27 |
Theoretical insight into the coordination number of hydrated $$\mathrm{Zn}^{2+}$$Zn2+ from gas phase to solution
|
Jana, Chandramohan
|
|
2016
|
135 |
5 |
p. 1-13
|
artikel
|
| 28 |
Unraveling charge transfer processes with the quantum theory of atoms-in-molecules
|
Tognetti, Vincent
|
|
2016
|
135 |
5 |
p. 1-13
|
artikel
|
| 29 |
Water-catalyzed decomposition of the simplest Criegee intermediate CH2OO
|
Chen, Long
|
|
2016
|
135 |
5 |
p. 1-13
|
artikel
|
| 30 |
What roles do the residue Asp229 and the coordination variation of calcium play of the reaction mechanism of the diisopropyl-fluorophosphatase? A DFT investigation
|
Xu, Chao
|
|
2016
|
135 |
5 |
p. 1-11
|
artikel
|
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