| nr |
titel |
auteur |
tijdschrift |
jaar |
jaarg. |
afl. |
pagina('s) |
type |
| 1 |
Adsorption of adipic acid in Al/B-N/P nanocages: DFT investigations
|
Al-Otaibi, Jamelah S.
|
|
|
27 |
4 |
|
artikel
|
| 2 |
A molecular design for a turn-off NIR fluoride chemosensor
|
Wang, Xiaochen
|
|
|
27 |
4 |
|
artikel
|
| 3 |
A theoretical study to the loliolide molecule and its isomers: a study by circular dichroism, QTAIM, and NMR theoretical methods
|
Vingre da Silva Mota, Gunar
|
|
|
27 |
4 |
|
artikel
|
| 4 |
Computational study of oxidation mechanism of mineral green pigments
|
Yin, Xiaoke
|
|
|
27 |
4 |
|
artikel
|
| 5 |
Condensed-phase relative Gibbs free energy and E/Z descriptors for 2-acetylthiophene and 2-acetylthiophene-N1-phenyl thiosemicarbazones
|
Sales, Alice L. R.
|
|
|
27 |
4 |
|
artikel
|
| 6 |
Effective adsorption of A-series chemical warfare agents on graphdiyne nanoflake: a DFT study
|
Sajid, Hasnain
|
|
|
27 |
4 |
|
artikel
|
| 7 |
Fast and accurate procedure to perform SCF or DFT calculation for large molecules
|
Pakiari, Ali H.
|
|
|
27 |
4 |
|
artikel
|
| 8 |
Identification of new biologically active synthetic molecules: comparative experimental and theoretical studies on the structure-antioxidant activity relationship of cyclic 1,3-ketoamides
|
Kerbadou, Riad Mustapha
|
|
|
27 |
4 |
|
artikel
|
| 9 |
Intermolecular interactions between the heavy alkenes H2Si = TH2 (T = C, Si, Ge, Sn, Pb) and acetylene
|
Chen, Yishan
|
|
|
27 |
4 |
|
artikel
|
| 10 |
Investigation on drug entrapment location in liposomes and transfersomes based on molecular dynamics simulation
|
Wu, Xiaowen
|
|
|
27 |
4 |
|
artikel
|
| 11 |
Molecular recognition of tak-285 and lapatinib by inactive, active, and middle active-inactive HER2
|
Martiniano, Bello
|
|
|
27 |
4 |
|
artikel
|
| 12 |
Physical and chemical aspects of the interaction of chitosan and cellulose acetate with ions Ca2+ and K+ using DFT methods
|
Atmani, Hajar
|
|
|
27 |
4 |
|
artikel
|
| 13 |
Phytochemicals from Ayurvedic plants as potential medicaments for ovarian cancer: an in silico analysis
|
Qazi, Sahar
|
|
|
27 |
4 |
|
artikel
|
| 14 |
Scavenging of OH and OOH radicals by polyradicals of small polycyclic aromatic hydrocarbons
|
Yadav, Amarjeet
|
|
|
27 |
4 |
|
artikel
|
| 15 |
Structure and dynamics analysis of multi-domain putative β-1,4-glucosidase of family 3 glycoside hydrolase (PsGH3) from Pseudopedobacter saltans
|
Nath, Priyanka
|
|
|
27 |
4 |
|
artikel
|
| 16 |
The high stability of the three-helix bundle UBA domain of p62 protein as revealed by molecular dynamics simulations
|
Teixeira, André L.
|
|
|
27 |
4 |
|
artikel
|
| 17 |
Thermodynamic and structural aspects of molecular recognition in mannose-binding protein complexes: a theoretical study over HRP-ArtinM association
|
Santo, Anderson Aparecido do Espírito
|
|
|
27 |
4 |
|
artikel
|
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