| nr |
titel |
auteur |
tijdschrift |
jaar |
jaarg. |
afl. |
pagina('s) |
type |
| 1 |
A novel dihydrocoumarin under experimental and theoretical characterization
|
Vaz, W. F.
|
|
2017
|
23 |
11 |
p. 1-13
|
artikel
|
| 2 |
Antioxidant activity of omega-3 derivatives and their delivery via nanocages and nanocones: DFT and experimental in vivo investigation
|
Najafi, Houshang
|
|
2017
|
23 |
11 |
p. 1-12
|
artikel
|
| 3 |
Band-gap engineering of halogenated silicon nanowires through molecular doping
|
de Santiago, Francisco
|
|
2017
|
23 |
11 |
p. 1-7
|
artikel
|
| 4 |
Bidimensional perovskite systems for spintronic applications
|
Pilo, Jorge
|
|
2017
|
23 |
11 |
p. 1-7
|
artikel
|
| 5 |
Catalytic coupling reaction mechanism of 4-nitrobenzenethiol on silver clusters: a density functional theoretical study
|
Chen, Xiao
|
|
2017
|
23 |
11 |
p. 1-8
|
artikel
|
| 6 |
Dinuclear adducts of di-o-iminoquinone ligands with CoII diketonates: computational insights into two-step valence tautomeric rearrangements
|
Starikova, A. A.
|
|
2017
|
23 |
11 |
p. 1-9
|
artikel
|
| 7 |
Effect of host framework on the diffusion process in microporous material: a molecular dynamics simulation investigation
|
Sharma, Anirban
|
|
2017
|
23 |
11 |
p. 1-10
|
artikel
|
| 8 |
Effect of single-residue bulges on RNA double-helical structures: crystallographic database analysis and molecular dynamics simulation studies
|
Ray, Angana
|
|
2017
|
23 |
11 |
p. 1-13
|
artikel
|
| 9 |
Erratum to: First hyperpolarizability of cyclooctatetraene modulated by alkali and alkaline earth metals
|
Roy, Ria Sinha
|
|
2017
|
23 |
11 |
p. 1-2
|
artikel
|
| 10 |
Exploring the crizotinib resistance mechanism of NSCLC with the L1196M mutation using molecular dynamics simulation
|
Kay, Maryam
|
|
2017
|
23 |
11 |
p. 1-8
|
artikel
|
| 11 |
Force field parametrization of hydrogenoxalate and oxalate anions with scaled charges
|
Kroutil, Ondřej
|
|
2017
|
23 |
11 |
p. 1-8
|
artikel
|
| 12 |
LiGRO: a graphical user interface for protein–ligand molecular dynamics
|
Kagami, Luciano Porto
|
|
2017
|
23 |
11 |
p. 1-6
|
artikel
|
| 13 |
Modeling the secondary structures of the peptaibols antiamoebin I and zervamicin II modified with D-amino acids and proline analogues
|
Castro, Tarsila G.
|
|
2017
|
23 |
11 |
p. 1-15
|
artikel
|
| 14 |
Molecular modeling studies of structural properties of polyvinyl alcohol: a comparative study using INTERFACE force field
|
Radosinski, Lukasz
|
|
2017
|
23 |
11 |
p. 1-9
|
artikel
|
| 15 |
Nano-scale simulation based study of creep behavior of bimodal nanocrystalline face centered cubic metal
|
Meraj, Md.
|
|
2017
|
23 |
11 |
p. 1-12
|
artikel
|
| 16 |
Pnictogen bonding in pyrazine•PnX5 (Pn = P, As, Sb and X = F, Cl, Br) complexes
|
Fanfrlík, Jindřich
|
|
2017
|
23 |
11 |
p. 1-9
|
artikel
|
| 17 |
Pressure-induced improvement in symmetry and change in electronic properties of SnSe
|
Peng, Jingjing
|
|
2017
|
23 |
11 |
p. 1-11
|
artikel
|
| 18 |
Steered molecular dynamics simulation of the binding of the bovine auxilin J domain to the Hsc70 nucleotide-binding domain
|
Xue, You-Lin
|
|
2017
|
23 |
11 |
p. 1-11
|
artikel
|
| 19 |
Structural and electronic study of iron-based dye sensitizers for solar cells using DFT/TDDFT
|
Bourouina, Assia
|
|
2017
|
23 |
11 |
p. 1-9
|
artikel
|
| 20 |
Structures and stabilities of naturally occurring cyclodextrins: a theoretical study of symmetrical conformers
|
Gamboa-Carballo, Juan José
|
|
2017
|
23 |
11 |
p. 1-13
|
artikel
|
| 21 |
Substituent effects on the electronic structures and nonlinear optical properties of Li-doped nano-carbon bowl
|
Song, Yao-Dong
|
|
2017
|
23 |
11 |
p. 1-9
|
artikel
|
| 22 |
Surfactant chain length and concentration influence on the interfacial tension of two immiscible model liquids: a coarse–grained approach
|
Catarino Centeno, R.
|
|
2017
|
23 |
11 |
p. 1-8
|
artikel
|
| 23 |
Theoretical investigation on the water-assisted excited-state proton transfer of 7-azaindole derivatives: substituent effect
|
Yi, Jiacheng
|
|
2017
|
23 |
11 |
p. 1-11
|
artikel
|
| 24 |
Theoretically predicted ferrocene analogues with triplet aromatic CB5H5 ligands
|
Zhang, Shuqing
|
|
2017
|
23 |
11 |
p. 1-7
|
artikel
|
| 25 |
What do docking and QSAR tell us about the design of HIV-1 reverse transcriptase nonnucleoside inhibitors?
|
Paneth, Agata
|
|
2017
|
23 |
11 |
p. 1-9
|
artikel
|
| 26 |
When theory meets experiment: the PD-1 challenge
|
Ahmed, Marawan
|
|
2017
|
23 |
11 |
p. 1-5
|
artikel
|
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