| nr |
titel |
auteur |
tijdschrift |
jaar |
jaarg. |
afl. |
pagina('s) |
type |
| 1 |
Adsorption of ammonia on ZrOx-modified graphene nanoribbon: a first-principle investigation
|
Ayesh, Ahmad I.
|
|
|
29 |
1 |
|
artikel
|
| 2 |
Amentoflavone and methyl hesperidin, novel lead molecules targeting epitranscriptomic modulator in acute myeloid leukemia: in silico drug screening and molecular dynamics simulation approach
|
Manna, Shibambika
|
|
|
29 |
1 |
|
artikel
|
| 3 |
Analysis of phase stability, elastic, electronic, thermal, and optical properties of Sc1-xYxN via ab initio methods
|
Gagui, S.
|
|
|
29 |
1 |
|
artikel
|
| 4 |
Analysis of the protection of copper corrosion by using amino acid inhibitors
|
Kadhim, Mustafa M.
|
|
|
29 |
1 |
|
artikel
|
| 5 |
A new insight on the NO–CO reaction at the electronic level: homogeneous, E-R, and L–H mechanisms
|
Yue, Shuang
|
|
|
29 |
1 |
|
artikel
|
| 6 |
Boron-doped armchair germanene nanoribbons with a width of six atoms in an external field: a DFT study
|
Van Ngoc, Hoang
|
|
|
29 |
1 |
|
artikel
|
| 7 |
Catalytic isomerization of glucose to fructose over organic ligands: a DFT study
|
Yu, Tao
|
|
|
29 |
1 |
|
artikel
|
| 8 |
Comparative antibacterial analysis of the anthraquinone compounds based on the AIM theory, molecular docking, and dynamics simulation analysis
|
Qi, Yanjiao
|
|
|
29 |
1 |
|
artikel
|
| 9 |
Computational investigation on the effect of the lysine 2-hydroxyisobutyrylation on argininosuccinate synthetase 1 conformational dynamics in Botrytis cinerea
|
Wu, Ruihan
|
|
|
29 |
1 |
|
artikel
|
| 10 |
Corrosion inhibition mechanism of imidazole ionic liquids with high temperature in 20% HCl solution
|
Liu, Peng
|
|
|
29 |
1 |
|
artikel
|
| 11 |
Designing of gigantic first-order hyperpolarizability molecules via joining the promising organic fragments: a DFT study
|
Kumar, Rajneesh
|
|
|
29 |
1 |
|
artikel
|
| 12 |
Design of derivatives of FOX-7-based new four-member heterocyclic insensitive high energy density molecules: a theoretical prospectives
|
Ghanta, Susanta
|
|
|
29 |
1 |
|
artikel
|
| 13 |
Design of short peptides and peptide amphiphiles as collagen mimics and an investigation of their interactions with collagen using molecular dynamics simulations and docking studies
|
Heise, Ryan M.
|
|
|
29 |
1 |
|
artikel
|
| 14 |
Efficient and tunable enhancement of NLO performance for indaceno-based donor moiety in A-π-D-π-D-π-A type first DSSC design by end-capped acceptors
|
Hassan, Abrar U.
|
|
|
29 |
1 |
|
artikel
|
| 15 |
Exploration of natural product database for the identification of potent inhibitor against IDH2 mutational variants for glioma therapy
|
Murali, Poornimaa
|
|
|
29 |
1 |
|
artikel
|
| 16 |
High-performance non-fullerene acceptor-analogues designed from dithienothiophen [3,2-b]-pyrrolobenzothiadiazole (TPBT) donor materials
|
Abbas, Faheem
|
|
|
29 |
1 |
|
artikel
|
| 17 |
Improved docking of peptides and small molecules in iMOLSDOCK
|
Paul, D. Sam
|
|
|
29 |
1 |
|
artikel
|
| 18 |
Insight into the nature of the noncovalent interactions of furan, pyridine, and pyrazine with AtX
|
Zhang, Xiaoxiao
|
|
|
29 |
1 |
|
artikel
|
| 19 |
Insights into pralsetinib resistance to the non-gatekeeper RET kinase G810C mutation through molecular dynamics simulations
|
Cao, Shu
|
|
|
29 |
1 |
|
artikel
|
| 20 |
Mechanism of Erzhiwan in treating osteoporosis based on molecular docking technology and molecular dynamics simulation
|
Li, Yanling
|
|
|
29 |
1 |
|
artikel
|
| 21 |
Molecular dynamics-based insight of VEGFR-2 kinase domain: a combined study of pharmacophore modeling and molecular docking and dynamics
|
Parves, Md. Rimon
|
|
|
29 |
1 |
|
artikel
|
| 22 |
Nowotny-Juza phase KBeX (X = N, P, As, Sb, and Bi) half-Heusler compounds: applicability in photovoltaics and thermoelectric generators
|
Verma, Pallavi
|
|
|
29 |
1 |
|
artikel
|
| 23 |
On the ability of machine learning methods to discover novel scaffolds
|
Jagdev, Rishi
|
|
|
29 |
1 |
|
artikel
|
| 24 |
Optoelectrical, electronic, and thermodynamic DFT study of a carbon nanoring and its derivative: application as active layer material in organic solar cell performance improvement and nonlinear optics
|
Dzifack Kenfack, Guy Maurel
|
|
|
29 |
1 |
|
artikel
|
| 25 |
Quasi-planar Co atom-doped boron cluster: CoB192−
|
Lu, Qi Liang
|
|
|
29 |
1 |
|
artikel
|
| 26 |
Regulation of external electric field on the high-energy polynitrogen compound 1,5-diaminotetrazole-4 N-oxide
|
Cao, Jun
|
|
|
29 |
1 |
|
artikel
|
| 27 |
Resonance structure contributions, flexibility, and frontier molecular orbitals (HOMO–LUMO) of pelargonidin, cyanidin, and delphinidin throughout the conformational space: application to antioxidant and antimutagenic activities
|
Szewczuk, Nicolas A.
|
|
|
29 |
1 |
|
artikel
|
| 28 |
RETRACTED ARTICLE: Utility of boron carbide nanotube for removal of Eriochrome blue black from wastewater: a DFT study
|
Xuchun, Wang
|
|
|
29 |
1 |
|
artikel
|
| 29 |
Silico analysis of the target and possible mechanism of lomustine in the treatment of primary glioblastoma
|
Zhang, Tieying
|
|
|
29 |
1 |
|
artikel
|
| 30 |
Studies of the symmetric binding mode of daclatasvir and analogs using a new homology model of HCV NS5A GT-4a
|
Saad, Kholoud A.
|
|
|
29 |
1 |
|
artikel
|
| 31 |
The intermolecular interactions of ammonia with chlorine and bromine oxides: a theoretical study
|
Liu, Xiaolei
|
|
|
29 |
1 |
|
artikel
|
Tijdschrift beschrijving