| nr |
titel |
auteur |
tijdschrift |
jaar |
jaarg. |
afl. |
pagina('s) |
type |
| 1 |
Advancing rational pesticide development against Drosophila suzukii: bioinformatics tools and applications—a systematic review
|
Melo, Tarcisio Silva
|
|
|
30 |
9 |
|
artikel
|
| 2 |
Charge transfer interaction revisited by a Fermi-Dirac derived approach
|
Gayraud, Oscar
|
|
|
30 |
9 |
|
artikel
|
| 3 |
Computational insights into the structure and decomposition behaviors of 2,4,6-triamino-5-nitropyrimidine-1,3-dioxide under high pressure up to 10 GPa
|
Guo, Zhi-Ming
|
|
|
30 |
9 |
|
artikel
|
| 4 |
Computational study on the Maillard reactions of glucose and galactose with lysine
|
Li, Yuzhen
|
|
|
30 |
9 |
|
artikel
|
| 5 |
Correspondence between the reaction force minimum and the onset of abrupt variations of the kinetic and potential energies in bond dissociation and formation
|
Politzer, Peter
|
|
|
30 |
9 |
|
artikel
|
| 6 |
Density functional theory guide for copolymerization mechanism between allyl radical with radicalophile: photo-driven radical mediated [3 + 2] cyclization
|
Liu, Ou
|
|
|
30 |
9 |
|
artikel
|
| 7 |
Enhanced thermoelectric performance of Hf-doped ZrNiSn: a first principle study
|
Cao, Di
|
|
|
30 |
9 |
|
artikel
|
| 8 |
Exchange-correlation kernel for perturbation dependent auxiliary functions in auxiliary density perturbation theory
|
Hernández-Segura, Luis I.
|
|
|
30 |
9 |
|
artikel
|
| 9 |
Exploring the molecular solvatochromism, stability, reactivity, and non-linear optical response of resveratrol
|
Lima, Igo T.
|
|
|
30 |
9 |
|
artikel
|
| 10 |
First-principle calculations of the electronic, vibrational, and thermodynamic properties of nitrogen-rich salt of 3,6-dinitramino-1,2,4,5-tetrazine [(NH4)2(DNAT)]
|
Lei, Si-Jia
|
|
|
30 |
9 |
|
artikel
|
| 11 |
First-principles study of the structure, electronic and optical properties of monolayer ZrX3 (X = S, Se, Te)
|
Qiu, Zhi-Yuan
|
|
|
30 |
9 |
|
artikel
|
| 12 |
GMXPolymer: a generated polymerization algorithm based on GROMACS
|
Liu, Jianchuan
|
|
|
30 |
9 |
|
artikel
|
| 13 |
High-throughput screening on optoelectronic properties of two-dimensional InN/GaN heterostructure from first principles
|
Nitika,
|
|
|
30 |
9 |
|
artikel
|
| 14 |
Mechanical strain effect on the optoelectronic properties and photocatalysis applications of layered AlN/GaN nanoheterostructure
|
Nitika,
|
|
|
30 |
9 |
|
artikel
|
| 15 |
Molecular dynamics simulation of DNAN/DNB cocrystal PBXs
|
Li, Xin-yi
|
|
|
30 |
9 |
|
artikel
|
| 16 |
Molecular simulation of the slurrying mechanism in microplastic semi-coke water slurry
|
Liu, Yuxi
|
|
|
30 |
9 |
|
artikel
|
| 17 |
New global minimum conformers for the Pt19 and Pt20 clusters: low symmetric species featuring different active sites
|
Guevara-Vela, José Manuel
|
|
|
30 |
9 |
|
artikel
|
| 18 |
Structural, electronic, and NLO properties of two acridone alkaloîds: DFT and TD-DFT studies
|
de Paul Zoua, Vincent
|
|
|
30 |
9 |
|
artikel
|
| 19 |
Structural, wide band gap half-metallic, and pressure-dependent thermodynamic predictions of Li2TMMgO6 (TM = V, Nb, and Ta) double perovskites
|
Ahmed Ahmed, Wisam Ayad
|
|
|
30 |
9 |
|
artikel
|
| 20 |
The effect of strain effect on WS2 monolayer as a potential delivery carrier for anti-myocardial infarction drug: First-principles study
|
Zhu, Xiao
|
|
|
30 |
9 |
|
artikel
|
| 21 |
Theoretical insight into physical characteristics of lead-free perovskites Rb2TlSbX6 (X = Cl, Br, I) for optoelectronic devices
|
Shah, Ibrar Ali
|
|
|
30 |
9 |
|
artikel
|
| 22 |
Theoretical modeling of electronic absorption spectra of ionized species of β-diketones
|
Lutoshkin, Maxim A.
|
|
|
30 |
9 |
|
artikel
|
| 23 |
Theoretical study of potential energetic material CL-20/DNAN eutectic explosive based on molecular dynamics method
|
Du, Jihang
|
|
|
30 |
9 |
|
artikel
|
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