| nr |
titel |
auteur |
tijdschrift |
jaar |
jaarg. |
afl. |
pagina('s) |
type |
| 1 |
A DFT study of permanganate oxidation of toluene and its ortho-nitroderivatives
|
Adamczyk, Paweł
|
|
2014
|
20 |
2 |
p. 1-13
|
artikel
|
| 2 |
A DFT study of the unimolecular decomposition of 1,2,4-butanetriol trinitrate
|
Zhu, Weihua
|
|
2014
|
20 |
2 |
p. 1-6
|
artikel
|
| 3 |
A periodic density functional theory study of tetrazole adsorption on anatase surfaces: potential application of tetrazole rings in dye-sensitized solar cells
|
Chermahini, Alireza Najafi
|
|
2014
|
20 |
2 |
p. 1-10
|
artikel
|
| 4 |
Characterization of halogen···halogen interactions in crystalline dihalomethane compounds (CH2Cl2, CH2Br2 and CH2I2): a theoretical study
|
Esrafili, Mehdi D.
|
|
2014
|
20 |
2 |
p. 1-6
|
artikel
|
| 5 |
C-H…pi interactions in proteins: prevalence, pattern of occurrence, residue propensities, location, and contribution to protein stability
|
Kumar, Manjeet
|
|
2014
|
20 |
2 |
p. 1-14
|
artikel
|
| 6 |
Computational quest for spherical C12B68 fullerenes with “magic” π-electrons and quasi-planar tetra-coordinated carbon
|
Li, Fengyu
|
|
2014
|
20 |
2 |
p. 1-8
|
artikel
|
| 7 |
Conformational and coalescence behavior of trialkylphosphates in vacuum, water and dodecane
|
Suneesh, A. S.
|
|
2014
|
20 |
2 |
p. 1-8
|
artikel
|
| 8 |
Exploration of the binding mode between (−)-zampanolide and tubulin using docking and molecular dynamics simulation
|
Liao, Si-Yan
|
|
2014
|
20 |
2 |
p. 1-9
|
artikel
|
| 9 |
First-principles calculations of nickel, cadmium, and lead adsorption on a single-walled (10,0) carbon nanotube
|
Bastos, Mirele
|
|
2014
|
20 |
2 |
p. 1-8
|
artikel
|
| 10 |
First principles calculations of phenol adsorption on pristine and group III (B, Al, Ga) doped graphene layers
|
Avila, Yuliana
|
|
2014
|
20 |
2 |
p. 1-9
|
artikel
|
| 11 |
How well does cholesteryl hemisuccinate mimic cholesterol in saturated phospholipid bilayers?
|
Kulig, Waldemar
|
|
2014
|
20 |
2 |
p. 1-9
|
artikel
|
| 12 |
Influence of the nature of hydrogen halides and metal cations on the interaction types between borazine and hydrogen halides
|
Zhuo, Hongying
|
|
2014
|
20 |
2 |
p. 1-8
|
artikel
|
| 13 |
Investigation on the mechanism for the binding and drug resistance of wild type and mutations of G86 residue in HIV-1 protease complexed with Darunavir by molecular dynamic simulation and free energy calculation
|
Li, Dan
|
|
2014
|
20 |
2 |
p. 1-11
|
artikel
|
| 14 |
Molecular dynamic simulations reveal the mechanism of binding between xanthine inhibitors and DPP-4
|
Gu, Yongliang
|
|
2014
|
20 |
2 |
p. 1-12
|
artikel
|
| 15 |
Molecular properties of the PCO radical: heat of formation and the isomerization pathways
|
Viana, Rommel B.
|
|
2014
|
20 |
2 |
p. 1-9
|
artikel
|
| 16 |
Molecular simulation study of PAMAM dendrimer composite membranes
|
Amjad-Iranagh, Sepideh
|
|
2014
|
20 |
2 |
p. 1-20
|
artikel
|
| 17 |
Parallel implementation of 3D protein structure similarity searches using a GPU and the CUDA
|
Mrozek, Dariusz
|
|
2014
|
20 |
2 |
p. 1-17
|
artikel
|
| 18 |
Probing the electronic structures and properties of neutral and anionic ScSin(0,−1) (n = 1–6) clusters using ccCA-TM and G4 theory
|
Lu, Jun
|
|
2014
|
20 |
2 |
p. 1-12
|
artikel
|
| 19 |
Quantum photonic base states: concept and molecular modeling. Managing chemical process descriptions beyond semi-classic schemes
|
Tapia, O.
|
|
2014
|
20 |
2 |
p. 1-18
|
artikel
|
| 20 |
Solvent effects on polarizability and hyperpolarizability of spirobifluorene derivative
|
Li, Hai-Peng
|
|
2014
|
20 |
2 |
p. 1-5
|
artikel
|
| 21 |
Structural flexibility of 4,4′-methylene diphenyl diisocyanate (4,4′-MDI): evidence from first principles calculations
|
Rodziewicz, Pawel
|
|
2014
|
20 |
2 |
p. 1-8
|
artikel
|
| 22 |
Structure and electronic properties of azadirachtin
|
Castro, Elton A. S. de
|
|
2014
|
20 |
2 |
p. 1-7
|
artikel
|
| 23 |
Structure and electronic properties of (+)-catechin: aqueous solvent effects
|
Bentz, Erika N.
|
|
2014
|
20 |
2 |
p. 1-13
|
artikel
|
| 24 |
Theoretical study of the adsorption of pentachlorophenol on the pristine and Fe-doped boron nitride nanotubes
|
Wang, Ruo-xi
|
|
2014
|
20 |
2 |
p. 1-6
|
artikel
|
| 25 |
Theoretical study of the complementarity in halogen–bonded complexes involving nitrogen and halogen as negative sites
|
Esrafili, Mehdi D.
|
|
2014
|
20 |
2 |
p. 1-8
|
artikel
|
| 26 |
The role of Cys179–Cys214 disulfide bond in the stability and folding of prion protein: insights from molecular dynamics simulations
|
Ning, Lulu
|
|
2014
|
20 |
2 |
p. 1-8
|
artikel
|
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