| nr |
titel |
auteur |
tijdschrift |
jaar |
jaarg. |
afl. |
pagina('s) |
type |
| 1 |
A computational study on the reaction between fisetin and 2,2-diphenyl-1-picrylhydrazyl (DPPH)
|
Maciel, Eduardo N.
|
|
2019
|
25 |
4 |
p. 1-8
|
artikel
|
| 2 |
A DFT study on catalytic oxidative desulfurization with H2O2 over Ti-MWW zeolite
|
Wang, Hanlu
|
|
2019
|
25 |
4 |
p. 1-9
|
artikel
|
| 3 |
A first-principles investigation of the influence of polyanionic boron doping on the stability and electrochemical behavior of Na3V2(PO4)3
|
Wang, Qiang
|
|
2019
|
25 |
4 |
p. 1-7
|
artikel
|
| 4 |
Benchmarking and optimization of molecular simulation models of zinc dialkyldithiophosphate and calcium sulfonate oil additives
|
Ectors, Philipp
|
|
2019
|
25 |
4 |
p. 1-6
|
artikel
|
| 5 |
Bloch Oscillations in Fibonacci lattices: polaron formation
|
Brito, Paulo Eduardo de
|
|
2019
|
25 |
4 |
p. 1-7
|
artikel
|
| 6 |
Computational study on acetamiprid-molecular imprinted polymer
|
Silva, Camilla F.
|
|
2019
|
25 |
4 |
p. 1-5
|
artikel
|
| 7 |
DFT study of CO adsorption on nitrogen/boron doped-graphene for sensor applications
|
Velázquez-López, Leslie-Fernanda
|
|
2019
|
25 |
4 |
p. 1-11
|
artikel
|
| 8 |
Evaluation of the antioxidant potential of myricetin 3-O-α-L-rhamnopyranoside and myricetin 4′-O-α-L-rhamnopyranoside through a computational study
|
Mendes, Rodrigo A.
|
|
2019
|
25 |
4 |
p. 1-12
|
artikel
|
| 9 |
σ-Holes and Si···N intramolecular interactions
|
Murray, Jane S.
|
|
2019
|
25 |
4 |
p. 1-12
|
artikel
|
| 10 |
Influence of polyethylene cross-linked functionalization on the interfacial properties of carbon nanotube-reinforced polymer nanocomposites: a molecular dynamics study
|
Haghighi, S.
|
|
2019
|
25 |
4 |
p. 1-13
|
artikel
|
| 11 |
Insights into structural and inhibitory mechanisms of low pH-induced conformational change of influenza HA2 protein: a computational approach
|
Kannan, S.
|
|
2019
|
25 |
4 |
p. 1-14
|
artikel
|
| 12 |
Knowledge discovery through chemical space networks: the case of organic electronics
|
Kunkel, Christian
|
|
2019
|
25 |
4 |
p. 1-10
|
artikel
|
| 13 |
Molecular docking and dynamic studies of crepiside E beta glucopyranoside as an inhibitor of snake venom PLA2
|
Kumar, Mala S.
|
|
2019
|
25 |
4 |
p. 1-11
|
artikel
|
| 14 |
Performance of DFT methods in the calculation of isotropic and dipolar contributions to 14N hyperfine coupling constants of nitroxide radicals
|
Gromov, Oleg I.
|
|
2019
|
25 |
4 |
p. 1-10
|
artikel
|
| 15 |
Periodic DFT modeling and vibrational analysis of silver(I) cyanide complexes of thioureas
|
Ahmad, Saeed
|
|
2019
|
25 |
4 |
p. 1-13
|
artikel
|
| 16 |
Polaron formation at impurity-endowed lattices
|
Brito, Paulo Eduardo de
|
|
2019
|
25 |
4 |
p. 1-7
|
artikel
|
| 17 |
Retraction Note to: Computational studies on the regioselectivity of metal-catalyzed synthesis of 1,2,3 triazoles via click reaction: a review
|
Hosseinnejad, Tayebeh
|
|
2019
|
25 |
4 |
p. 1
|
artikel
|
| 18 |
Structure-based identification of potent VEGFR-2 inhibitors from in vivo metabolites of a herbal ingredient
|
Dash, Raju
|
|
2019
|
25 |
4 |
p. 1-15
|
artikel
|
| 19 |
Studies of hydrogen sulfide and ammonia adsorption on P- and Si-doped graphene: density functional theory calculations
|
Comparán Padilla, Víctor Eduardo
|
|
2019
|
25 |
4 |
p. 1-12
|
artikel
|
| 20 |
Theoretical investigation on π-spacer effect of the D–π–A organic dyes for dye-sensitized solar cell applications: a DFT and TD-BHandH study
|
Mzioui, Souad El
|
|
2019
|
25 |
4 |
p. 1-12
|
artikel
|
| 21 |
Theoretical modeling of DNA electron hole transport through polypyrimidine sequences: a QM/MM study
|
Woźniak, Aleksander P.
|
|
2019
|
25 |
4 |
p. 1-18
|
artikel
|
| 22 |
The unusual combination of beauty and power of furoxano-1,2,3,4-tetrazine 1,3-dioxides: a theoretical study of crystal structures
|
Khakimov, Dmitry
|
|
2019
|
25 |
4 |
p. 1-9
|
artikel
|
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