| nr |
titel |
auteur |
tijdschrift |
jaar |
jaarg. |
afl. |
pagina('s) |
type |
| 1 |
An ab initio study on tunability of σ-hole interactions in XHS:PH2Y and XH2P:SHY complexes (X = F, Cl, Br; Y = H, OH, OCH3, CH3, C2H5, and NH2)
|
Esrafili, Mehdi D.
|
|
2015
|
21 |
7 |
p. 1-8
|
artikel
|
| 2 |
Arm retraction and escape transition in semi-flexible star polymer under cylindrical confinement
|
Račko, Dušan
|
|
2015
|
21 |
7 |
p. 1-10
|
artikel
|
| 3 |
Characterization of interactions and pharmacophore development for DFG-out inhibitors to RET tyrosine kinase
|
Gao, Chunxia
|
|
2015
|
21 |
7 |
p. 1-12
|
artikel
|
| 4 |
Complexation behavior of Eu(III), Tb(III), Tm(III), and Am(III) with three 1,10-phenanthroline-type ligands: insights from density functional theory
|
Yang, Yanqiu
|
|
2015
|
21 |
7 |
p. 1-29
|
artikel
|
| 5 |
Computationally unraveling how ceritinib overcomes drug-resistance mutations in ALK-rearranged lung cancer
|
Ni, Zhong
|
|
2015
|
21 |
7 |
p. 1-10
|
artikel
|
| 6 |
Computational studies of the binding mechanisms of fullerenes to human serum albumin
|
Li, Jinyu
|
|
2015
|
21 |
7 |
p. 1-9
|
artikel
|
| 7 |
Effect of cooperativity in lithium bonding on the strength of halogen bonding and tetrel bonding: (LiCN)n···ClYF3 and (LiCN)n···YF3Cl (Y= C, Si and n = 1–5) complexes as a working model
|
Solimannejad, Mohammad
|
|
2015
|
21 |
7 |
p. 1-7
|
artikel
|
| 8 |
Effects of alloying on oxidation and dissolution corrosion of the surface of γ-Fe(111): a DFT study
|
Han, Cheng
|
|
2015
|
21 |
7 |
p. 1-9
|
artikel
|
| 9 |
Electron transport properties of a single-walled carbon nanotube in the presence of hydrogen cyanide: first-principles analysis
|
Srivastava, Anurag
|
|
2015
|
21 |
7 |
p. 1-7
|
artikel
|
| 10 |
Erratum to: Sequential metalation of benzene: electronic, bonding, magnetotropic and spectroscopic properties of coinage metalated benzenes studied by DFT
|
Tsipis, Athanassios C.
|
|
2015
|
21 |
7 |
p. 1
|
artikel
|
| 11 |
Identifying efficient blue-phosphorescent polymer light-emitting diode host materials based on carbazole derivatives with C/Si-centered substituents using density functional theory
|
Zhang, Xiaguang
|
|
2015
|
21 |
7 |
p. 1-13
|
artikel
|
| 12 |
Incorporating excluded solvent volume and physical dipoles for computing solvation free energy
|
Yang, Pei-Kun
|
|
2015
|
21 |
7 |
p. 1-19
|
artikel
|
| 13 |
Infrared signature of micro-hydration in the organophosphate Sarin: an ab initio study
|
Alam, Todd M.
|
|
2015
|
21 |
7 |
p. 1-8
|
artikel
|
| 14 |
In silico ligand binding studies of cyanogenic β-glucosidase, dhurrinase-2 from Sorghum bicolor
|
Mahajan, Chavi
|
|
2015
|
21 |
7 |
p. 1-11
|
artikel
|
| 15 |
Involvement of electron and hydrogen transfers through redox metabolism on activity and toxicity of the nimesulide
|
Borges, Rosivaldo S.
|
|
2015
|
21 |
7 |
p. 1-6
|
artikel
|
| 16 |
Molecular dynamics simulation study of chitosan and gemcitabine as a drug delivery system
|
Razmimanesh, Fariba
|
|
2015
|
21 |
7 |
p. 1-14
|
artikel
|
| 17 |
Parameter determination procedure for extended Hückel approximation and its application for solid-state electrolytes
|
Nishino, Shinya
|
|
2015
|
21 |
7 |
p. 1-13
|
artikel
|
| 18 |
Solvation of the fluorine containing anions and their lithium salts in propylene carbonate and dimethoxyethane
|
Chaban, Vitaly
|
|
2015
|
21 |
7 |
p. 1-8
|
artikel
|
| 19 |
Specific distributions of anions and cations of an ionic liquid through confinement between graphene sheets
|
Alibalazadeh, Mahtab
|
|
2015
|
21 |
7 |
p. 1-10
|
artikel
|
| 20 |
Structural and electronic properties of an [(Al2O3)4]+ cluster
|
Jaroszynska-Wolinska, Justyna
|
|
2015
|
21 |
7 |
p. 1-9
|
artikel
|
| 21 |
Structure-based design of diverse inhibitors of Mycobacterium tuberculosis N-acetylglucosamine-1-phosphate uridyltransferase: combined molecular docking, dynamic simulation, and biological activity
|
Soni, Vijay
|
|
2015
|
21 |
7 |
p. 1-12
|
artikel
|
| 22 |
Theoretical investigation of the mechanism for the cycloaddition of CO2 to epoxides catalyzed by a magnesium(II) porphyrin complex
|
Wang, Qin
|
|
2015
|
21 |
7 |
p. 1-9
|
artikel
|
| 23 |
Using of TiN-nanotubes and Cu-nanoparticles for conversion of CO2 to hydrocarbon fuels
|
Mahdavian, Leila
|
|
2015
|
21 |
7 |
p. 1-6
|
artikel
|
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