| nr |
titel |
auteur |
tijdschrift |
jaar |
jaarg. |
afl. |
pagina('s) |
type |
| 1 |
Alkali ion influence on structure and stability of fibrillar amyloid-β oligomers
|
Huraskin, Danyil
|
|
2019
|
25 |
2 |
p. 1-11
|
artikel
|
| 2 |
3-Aminopropyltriethoxysilane-aided cross-linked chitosan membranes for gas separation: grand canonical Monte Carlo and molecular dynamics simulations
|
Riasat Harami, Hossein
|
|
2019
|
25 |
2 |
p. 1-11
|
artikel
|
| 3 |
Benchmark DFT studies on C–CN homolytic cleavage and screening the substitution effect on bond dissociation energy
|
Kosar, Naveen
|
|
2019
|
25 |
2 |
p. 1-13
|
artikel
|
| 4 |
Chemical reactivity and adsorption properties of pro-carbazine anti-cancer drug on gallium-doped nanotubes: a quantum chemical study
|
Ghoreishi, Reza
|
|
2019
|
25 |
2 |
p. 1-8
|
artikel
|
| 5 |
Correction to: Gas-phase reaction of benzo[a]anthracene with hydroxyl radical in the atmosphere: products, oxidation mechanism, and kinetics
|
Dang, Juan
|
|
2019
|
25 |
2 |
p. 1
|
artikel
|
| 6 |
Correlation between molecular acidity (pKa) and vibrational spectroscopy
|
Verma, Niraj
|
|
2019
|
25 |
2 |
p. 1-15
|
artikel
|
| 7 |
Diels-Alder reactivities of cycloalkenediones with tetrazine
|
Levandowski, Brian J.
|
|
2019
|
25 |
2 |
p. 1-5
|
artikel
|
| 8 |
Foreword for the Festschrift on the occasion of the 60th birthday of Professor Pratim Kumar Chattaraj
|
Sarkar, Utpal
|
|
2019
|
25 |
2 |
p. 1
|
artikel
|
| 9 |
Formation of metallacarboxylic acids through Hieber base reaction. A density functional theory study
|
Ahmad, Shahbaz
|
|
2019
|
25 |
2 |
p. 1-8
|
artikel
|
| 10 |
How to design potent and selective DYRK1B inhibitors? Molecular modeling study
|
Szamborska-Gbur, Agnieszka
|
|
2019
|
25 |
2 |
p. 1-12
|
artikel
|
| 11 |
Improved GAFF2 parameters for fluorinated alkanes and mixed hydro- and fluorocarbons
|
Träg, Johannes
|
|
2019
|
25 |
2 |
p. 1-8
|
artikel
|
| 12 |
Learning the initial mechanical response of composite material: structure evolution and energy profile of a plastic bonded explosive under rapid loading
|
Wang, Linyuan
|
|
2019
|
25 |
2 |
p. 1-8
|
artikel
|
| 13 |
Mechanistic investigation of the atmospheric oxidation of bis(2-chloroethyl) ether (ClCH2CH2OCH2CH2Cl) by OH and NO3 radicals and Cl atoms: a DFT approach
|
Paul, Subrata
|
|
2019
|
25 |
2 |
p. 1-9
|
artikel
|
| 14 |
Methanol, ethanol, propanol, and butanol adsorption on H-ZSM-5 zeolite: an ONIOM study
|
Costa, Rogério J.
|
|
2019
|
25 |
2 |
p. 1-12
|
artikel
|
| 15 |
Molecular designing of four high performance pyrazine-based non-fullerene acceptor materials with naphthalene diimide-based small organic solar cells
|
Ali, Usman
|
|
2019
|
25 |
2 |
p. 1-12
|
artikel
|
| 16 |
Molecular dynamics of combustion reactions in supercritical carbon dioxide. Part 4: boxed MD study of formyl radical dissociation and recombination
|
Panteleev, Sergey V.
|
|
2019
|
25 |
2 |
p. 1-9
|
artikel
|
| 17 |
New types of organic semiconductors based on diketopyrrolopyrroles and 2,1,3-benzochalcogenadiazoles: a computational study
|
Gogoi, Gautomi
|
|
2019
|
25 |
2 |
p. 1-12
|
artikel
|
| 18 |
Proton disorder and elasticity of hexagonal ice and gas hydrates
|
Gudkovskikh, Sergey V.
|
|
2019
|
25 |
2 |
p. 1-10
|
artikel
|
| 19 |
Revisiting the halogen bonding between phosphodiesterase type 5 and its inhibitors
|
Jedwabny, Wiktoria
|
|
2019
|
25 |
2 |
p. 1-11
|
artikel
|
| 20 |
Segmented all-electron basis sets of triple zeta quality for the lanthanides: application to structure calculations of lanthanide monoxides
|
Oliveira, A. Z. de
|
|
2019
|
25 |
2 |
p. 1-9
|
artikel
|
| 21 |
Structural, energetic, and vibrational properties of the homodimers of the silyl, germyl, and stannyl halides, (MH3X)2 (M = Si, Ge, Sn; X = F, Cl, Br, I)
|
Ramasami, Ponnadurai
|
|
2019
|
25 |
2 |
p. 1-8
|
artikel
|
| 22 |
Theoretical studies on a new series of 1,2,3,4-tetrazine 1,3-dioxide annulation with an imidazole ring or oxazole ring
|
Zheng, Chunmei
|
|
2019
|
25 |
2 |
p. 1-8
|
artikel
|
| 23 |
Theoretical studies on the structures, material properties, and IR spectra of polymorphs of 3,4-bis(1H-5-tetrazolyl)furoxan
|
Xi, Hong-Wei
|
|
2019
|
25 |
2 |
p. 1-9
|
artikel
|
| 24 |
Theoretical study of the reactions between arsenic and nitrogen oxides during coal combustion
|
Zou, Chan
|
|
2019
|
25 |
2 |
p. 1-7
|
artikel
|
| 25 |
The prediction of intermolecular proton-transfer of guanine-cytosine base pair under the influence of fragments from decomposed MOFs
|
Han, Ying
|
|
2019
|
25 |
2 |
p. 1-10
|
artikel
|
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