| nr |
titel |
auteur |
tijdschrift |
jaar |
jaarg. |
afl. |
pagina('s) |
type |
| 1 |
A density functional theory study of the decomposition mechanism of nitroglycerin
|
Pei, Liguan
|
|
2017
|
23 |
9 |
p. 1-11
|
artikel
|
| 2 |
A facile synthesis of amide-based receptors under microwave conditions: investigation of their anion recognition properties by experimental and computational tools
|
Öztürk, Gülşen
|
|
2017
|
23 |
9 |
p. 1-9
|
artikel
|
| 3 |
Assessment of various DFT, DFT-D, and MP2 methods for studying FOX-7 detonation properties
|
Jeong, Keunhong
|
|
2017
|
23 |
9 |
p. 1-6
|
artikel
|
| 4 |
Binding of anticancer drug daunomycin to a TGGGGT G-quadruplex DNA probed by all-atom molecular dynamics simulations: additional pure groove binding mode and implications on designing more selective G-quadruplex ligands
|
Shen, Zhanhang
|
|
2017
|
23 |
9 |
p. 1-11
|
artikel
|
| 5 |
D2BIA—flexible, not (explicitly) arbitrary and reference/structurally invariant—a very effective and improved version of the D3BIA aromaticity index
|
Firme, Caio Lima
|
|
2017
|
23 |
9 |
p. 1-9
|
artikel
|
| 6 |
DFT study of the interactions between thiophene-based corrosion inhibitors and an Fe4 cluster
|
Dao, Duy Quang
|
|
2017
|
23 |
9 |
p. 1-15
|
artikel
|
| 7 |
Docking-assisted 3D-QSAR studies on xanthones as α-glucosidase inhibitors
|
Zheng, Xuehua
|
|
2017
|
23 |
9 |
p. 1-12
|
artikel
|
| 8 |
Effect of pristine and functionalized single- and multi-walled carbon nanotubes on CO2 separation of mixed matrix membranes based on polymers of intrinsic microporosity (PIM-1): a molecular dynamics simulation study
|
Golzar, Karim
|
|
2017
|
23 |
9 |
p. 1-25
|
artikel
|
| 9 |
Exploring the binding energy profiles of full agonists, partial agonists, and antagonists of the α7 nicotinic acetylcholine receptor
|
Tabassum, Nargis
|
|
2017
|
23 |
9 |
p. 1-6
|
artikel
|
| 10 |
Heteroatom and solvent effects on molecular properties of formaldehyde and thioformaldehyde symmetrically disubstituted with heterocyclic groups C4H3Y (where Y = O–Po)
|
Matczak, Piotr
|
|
2017
|
23 |
9 |
p. 1-11
|
artikel
|
| 11 |
Identification of a RON tyrosine kinase receptor binding peptide using phage display technique and computational modeling of its binding mode
|
Zarei, Omid
|
|
2017
|
23 |
9 |
p. 1-17
|
artikel
|
| 12 |
Insights into the self-assembly steps of cyanuric acid toward rosette motifs: a DFT study
|
Petelski, Andre N.
|
|
2017
|
23 |
9 |
p. 1-13
|
artikel
|
| 13 |
Modeling DMPC lipid membranes with SIRAH force-field
|
Barrera, Exequiel E.
|
|
2017
|
23 |
9 |
p. 1-6
|
artikel
|
| 14 |
NLScore: a novel quantitative algorithm based on 3 dimensional structural determinants to predict the probability of nuclear localization in proteins containing classical nuclear localization signals
|
Hari, P. S.
|
|
2017
|
23 |
9 |
p. 1-14
|
artikel
|
| 15 |
Non-deformed singular and non-singular exponential-type potentials
|
Pe na, J. J.
|
|
2017
|
23 |
9 |
p. 1-9
|
artikel
|
| 16 |
On understanding the chemical origin of band gaps
|
Contreras-García, J.
|
|
2017
|
23 |
9 |
p. 1-9
|
artikel
|
| 17 |
Polaron dynamics in oligoacene stacks
|
Pereira Junior, Marcelo Lopes
|
|
2017
|
23 |
9 |
p. 1-7
|
artikel
|
| 18 |
Reconnoitring the current characteristics of the double C20 fullerene molecular device in two probe configuration
|
Kaur, Rupendeep
|
|
2017
|
23 |
9 |
p. 1-7
|
artikel
|
| 19 |
Re-examining the procedure for simulating polymer Tg using molecular dynamics
|
Wu, Chaofu
|
|
2017
|
23 |
9 |
p. 1-8
|
artikel
|
| 20 |
Structural phase transition of BeTe: an ab initio molecular dynamics study
|
Alptekin, Sebahaddin
|
|
2017
|
23 |
9 |
p. 1-7
|
artikel
|
| 21 |
Testing the ability of rhodanine and 2, 4-thiazolidinedione to interact with the human pancreatic alpha-amylase: electron-density descriptors complement molecular docking, QM, and QM/MM dynamics calculations
|
Devi, Rajendran Niranjana
|
|
2017
|
23 |
9 |
p. 1-11
|
artikel
|
| 22 |
Tetrahydroisoquinolines functionalized with carbamates as selective ligands of D2 dopamine receptor
|
Parravicini, Oscar
|
|
2017
|
23 |
9 |
p. 1-14
|
artikel
|
| 23 |
The adsorption of NO, NH3, N2 on carbon surface: a density functional theory study
|
Wang, Jiayong
|
|
2017
|
23 |
9 |
p. 1-10
|
artikel
|
| 24 |
Theoretical analysis of C–F bond cleavage mediated by cob[I]alamin-based structures
|
Cortés-Arriagada, D.
|
|
2017
|
23 |
9 |
p. 1-12
|
artikel
|
| 25 |
The search for new powerful energetic transition metal complexes based on 3,3′-dinitro-5,5′-bis-1,2,4-triazole-1,1′-diolate anion: a DFT study
|
Wu, Qiong
|
|
2017
|
23 |
9 |
p. 1-9
|
artikel
|
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