| nr |
titel |
auteur |
tijdschrift |
jaar |
jaarg. |
afl. |
pagina('s) |
type |
| 1 |
A comparative molecular dynamics study of thermophilic and mesophilic β-fructosidase enzymes
|
Mazola, Yuliet
|
|
2015
|
21 |
9 |
p. 1-11
|
artikel
|
| 2 |
A computational study of the interaction between dopamine and DNA/RNA nucleosides
|
Skúpa, Katarína
|
|
2015
|
21 |
9 |
p. 1-10
|
artikel
|
| 3 |
An insight into hydration structure of sodium glycinate from ab initio quantum chemical study
|
Chen, Dong
|
|
2015
|
21 |
9 |
p. 1-9
|
artikel
|
| 4 |
Calculations of hyperfine coupling constant of copper(II) in aqueous environment. Finite temperature molecular dynamics and relativistic effects
|
Malček, Michal
|
|
2015
|
21 |
9 |
p. 1-13
|
artikel
|
| 5 |
Catalytic mechanisms of Au11 and Au11-nPtn (n=1–2) clusters: a DFT investigation on the oxidation of CO by O2
|
Cheng, Xueli
|
|
2015
|
21 |
9 |
p. 1-11
|
artikel
|
| 6 |
Computational and spectroscopic data correlation study of N,N'-bisarylmalonamides (Part II)
|
Arsovski, Violeta M.
|
|
2015
|
21 |
9 |
p. 1-11
|
artikel
|
| 7 |
Computational design, functional analysis and antigenic epitope estimation of a novel hybrid of 12 peptides of hirudin and reteplase
|
Cai, Yingting
|
|
2015
|
21 |
9 |
p. 1-9
|
artikel
|
| 8 |
Computational evaluation of phytocompounds for combating drug resistant tuberculosis by multi-targeted therapy
|
Sundarrajan, Sudharsana
|
|
2015
|
21 |
9 |
p. 1-16
|
artikel
|
| 9 |
Critical test of some computational methods for prediction of NMR 1H and 13C chemical shifts
|
Toomsalu, Eve
|
|
2015
|
21 |
9 |
p. 1-21
|
artikel
|
| 10 |
Density functional theory study of C2F5I synthesis over activated carbon catalyst
|
Hu, Yingjie
|
|
2015
|
21 |
9 |
p. 1-9
|
artikel
|
| 11 |
DFT, QTAIM, and NBO investigations of the ability of the Fe or Ni doped CNT to absorb and sense CO and NO
|
Zhang, Xueli
|
|
2015
|
21 |
9 |
p. 1-9
|
artikel
|
| 12 |
DFT study of 1-butyl-3-methylimidazolium salicylate: a third-generation ionic liquid
|
Armaković, Stevan
|
|
2015
|
21 |
9 |
p. 1-10
|
artikel
|
| 13 |
Effect of mismatch on binding of ADAR2/GluR-2 pre-mRNA complex
|
Yang, Junru
|
|
2015
|
21 |
9 |
p. 1-10
|
artikel
|
| 14 |
Enhancing the hydrogen bond between the bridged hydrogen atom of diborane and ammonia
|
Gao, Lei
|
|
2015
|
21 |
9 |
p. 1-6
|
artikel
|
| 15 |
Erratum to: Density functional theory study of C2F5I synthesis over activated carbon catalyst
|
Hu, Yingjie
|
|
2015
|
21 |
9 |
p. 1
|
artikel
|
| 16 |
Facet shapes and thermo-stabilities of H2SO4•HNO3 hydrates involved in polar stratospheric clouds
|
Verdes, Marian
|
|
2015
|
21 |
9 |
p. 1-9
|
artikel
|
| 17 |
Greedy replica exchange algorithm for heterogeneous computing grids
|
Lockhart, Christopher
|
|
2015
|
21 |
9 |
p. 1-12
|
artikel
|
| 18 |
Interaction of YD2 and TiO2 in dye-sensitized solar cells (DSSCs): a density functional theory study
|
Mendizabal, Fernando
|
|
2015
|
21 |
9 |
p. 1-10
|
artikel
|
| 19 |
Mechanistic insights into small molecule activation induced by ligand cooperativity in PCcarbeneP nickel pincer complexes: a quantum chemistry study
|
Liu, Cheng-Cheng
|
|
2015
|
21 |
9 |
p. 1-12
|
artikel
|
| 20 |
Mixtures of amino-acid based ionic liquids and water
|
Chaban, Vitaly V.
|
|
2015
|
21 |
9 |
p. 1-7
|
artikel
|
| 21 |
Modeling studies on the uptake of hydrogen molecules by graphene
|
Kim, Chang Kon
|
|
2015
|
21 |
9 |
p. 1-7
|
artikel
|
| 22 |
Molecular dynamic simulations of the water absorbency of hydrogels
|
Ou, Xiang
|
|
2015
|
21 |
9 |
p. 1-10
|
artikel
|
| 23 |
Structures and formation mechanisms of aquo/hydroxo oligomeric beryllium in aqueous solution: a density functional theory study
|
Jin, Xiaoyan
|
|
2015
|
21 |
9 |
p. 1-11
|
artikel
|
| 24 |
Theoretical and experimental studies of phenol oxidation by ruthenium complex with N,N,N-tris(benzimidazol-2yl-methyl)amine
|
Hernandez, J. Guadalupe
|
|
2015
|
21 |
9 |
p. 1-16
|
artikel
|
| 25 |
Theoretical insights into the structures and mechanical properties of HMX/NQ cocrystal explosives and their complexes, and the influence of molecular ratios on their bonding energies
|
Li, Yong-xiang
|
|
2015
|
21 |
9 |
p. 1-12
|
artikel
|
| 26 |
Theoretical studies of organotin(IV) complexes derived from ONO-donor type schiff base ligands
|
Şirikci, Gökhan
|
|
2015
|
21 |
9 |
p. 1-13
|
artikel
|
| 27 |
The performance of methallyl nickel complexes and boron adducts in the catalytic activation of ethylene: a conceptual DFT perspective
|
Trofymchuk, Oleksandra S.
|
|
2015
|
21 |
9 |
p. 1-10
|
artikel
|
| 28 |
The stability and decomposition mechanism of the catenated nitrogen compounds
|
Zhao, Xiuxiu
|
|
2015
|
21 |
9 |
p. 1-6
|
artikel
|
| 29 |
Validation of the recently developed aromaticity index D3BIA for benzenoid systems. Case study: acenes
|
Araújo, Diógenes Mendes
|
|
2015
|
21 |
9 |
p. 1-10
|
artikel
|
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