| nr |
titel |
auteur |
tijdschrift |
jaar |
jaarg. |
afl. |
pagina('s) |
type |
| 1 |
A DFT study of the catalytic pyrolysis of benzaldehyde on ZnO, γ-Al2O3, and CaO models
|
Cui, Li-Ping
|
|
2018
|
24 |
3 |
p. 1-7
|
artikel
|
| 2 |
Catalysis of the acetylene hydrochlorination reaction by Si-doped Au clusters: a DFT study
|
Zhao, Yu
|
|
2018
|
24 |
3 |
p. 1-7
|
artikel
|
| 3 |
Competition between abiogenic Al3+ and native Mg2+, Fe2+ and Zn2+ ions in protein binding sites: implications for aluminum toxicity
|
Dudev, Todor
|
|
2018
|
24 |
3 |
p. 1-10
|
artikel
|
| 4 |
Computational investigation of the molecular conformation-dependent binding mode of (E)-β-farnesene analogs with a heterocycle to aphid odorant-binding proteins
|
Du, Shaoqing
|
|
2018
|
24 |
3 |
p. 1-10
|
artikel
|
| 5 |
Computational modeling of the effective Young’s modulus values of fullerene molecules: a combined molecular dynamics simulation and continuum shell model
|
Ghavanloo, Esmaeal
|
|
2018
|
24 |
3 |
p. 1-7
|
artikel
|
| 6 |
Conformational analysis of macrocyclic frankincense (Boswellia) diterpenoids
|
Setzer, William N.
|
|
2018
|
24 |
3 |
p. 1-10
|
artikel
|
| 7 |
Estimating the densities of benzene-derived explosives using atomic volumes
|
Ghule, Vikas D.
|
|
2018
|
24 |
3 |
p. 1-18
|
artikel
|
| 8 |
Exploring the differences and similarities between urea and thermally driven denaturation of bovine serum albumin: intermolecular forces and solvation preferences
|
Nnyigide, Osita Sunday
|
|
2018
|
24 |
3 |
p. 1-15
|
artikel
|
| 9 |
First-principles study of the structural, elastic and electronic properties of SbXI (X=S, Se, Te) crystals
|
Ozer, Tahsin
|
|
2018
|
24 |
3 |
p. 1-10
|
artikel
|
| 10 |
High pressure and high temperature investigation of metallic perovskite SnTaO3
|
Dar, Sajad Ahmad
|
|
2018
|
24 |
3 |
p. 1-8
|
artikel
|
| 11 |
Infinite dilution activity coefficient from SMD calculations: accuracy and performance for predicting liquid-liquid equilibria
|
Lisboa, Fernando M.
|
|
2018
|
24 |
3 |
p. 1-7
|
artikel
|
| 12 |
Influence of hydrogen bonds on edge-to-face interactions between pyridine molecules
|
Andrić, Jelena M.
|
|
2018
|
24 |
3 |
p. 1-10
|
artikel
|
| 13 |
In silico identification of small molecules as novel LXR agonists for the treatment of cardiovascular disease and cancer
|
Wang, Xin
|
|
2018
|
24 |
3 |
p. 1-14
|
artikel
|
| 14 |
Interaction of drugs amlodipine and paroxetine with the metabolizing enzyme CYP2B4: a molecular dynamics simulation study
|
Yousefpour, Abbas
|
|
2018
|
24 |
3 |
p. 1-11
|
artikel
|
| 15 |
Investigating the influence of electrode Miller indices alteration on electronic transport in thiophene-based molecular junctions
|
Kaur, Rupendeep
|
|
2018
|
24 |
3 |
p. 1-8
|
artikel
|
| 16 |
Molecular docking, molecular modeling, and molecular dynamics studies of azaisoflavone as dual COX-2 inhibitors and TP receptor antagonists
|
Hadianawala, Murtuza
|
|
2018
|
24 |
3 |
p. 1-13
|
artikel
|
| 17 |
QSPR modeling of optical rotation of amino acids using specific quantum chemical descriptors
|
Kapusta, Karina
|
|
2018
|
24 |
3 |
p. 1-10
|
artikel
|
| 18 |
Schiff base complexes that form sandwich compounds
|
Salcedo, Roberto
|
|
2018
|
24 |
3 |
p. 1-10
|
artikel
|
| 19 |
Structural and functional characterization of the Vindoline biosynthesis pathway enzymes of Catharanthus roseus
|
Ahmad, Bilal
|
|
2018
|
24 |
3 |
p. 1-14
|
artikel
|
| 20 |
Structure and dynamics of the peptide strand KRFK from the thrombospondin TSP-1 in water
|
Taleb Bendiab, W.
|
|
2018
|
24 |
3 |
p. 1-13
|
artikel
|
| 21 |
Theoretical insights into aggregation-induced helicity modulation of a perylene bisimide derivative
|
Liang, Lijun
|
|
2018
|
24 |
3 |
p. 1-7
|
artikel
|
| 22 |
Theoretical investigation of the use of nanocages with an adsorbed halogen atom as anode materials in metal-ion batteries
|
Razavi, Razieh
|
|
2018
|
24 |
3 |
p. 1-9
|
artikel
|
| 23 |
Theoretical study of the NMR chemical shift of Xe in supercritical condition
|
Lacerda, Evanildo G.
|
|
2018
|
24 |
3 |
p. 1-7
|
artikel
|
| 24 |
Theoretical study on p-type D-π-A sensitizers with modified π-spacers for dye-sensitized solar cells
|
Yan, Wen
|
|
2018
|
24 |
3 |
p. 1-8
|
artikel
|
| 25 |
Theoretical study on the optical response behavior to hydrogen chloride gas of a series of Schiff-base-based star-shaped structures
|
Wang, Fei
|
|
2018
|
24 |
3 |
p. 1-9
|
artikel
|
| 26 |
The role of inserted polymers in polymeric insulation materials: insights from QM/MD simulations
|
Li, Chunyang
|
|
2018
|
24 |
3 |
p. 1-11
|
artikel
|
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