| nr |
titel |
auteur |
tijdschrift |
jaar |
jaarg. |
afl. |
pagina('s) |
type |
| 1 |
A comprehensive DFT study on piroxicam transition metal complexes (Mn, Fe, Co, Ni, and Zn): implications for computational drug design
|
Maira, Riaz
|
|
|
31 |
9 |
|
artikel
|
| 2 |
A computational study on the enantioselective separation of cyhalothrin enantiomers by β-cyclodextrins
|
Reis, Vitória S.
|
|
|
31 |
9 |
|
artikel
|
| 3 |
A genetic algorithm search for the global minima of sodium nanoclusters using a tailored DFTB approach
|
Junior, Nelson R. C.
|
|
|
31 |
9 |
|
artikel
|
| 4 |
Analysis and interpretation of experimental UV–Vis absorption spectra of benzochalcogenadiazoles and quinoxaline heterocycles through TDDFT
|
Jorge, F. E.
|
|
|
31 |
9 |
|
artikel
|
| 5 |
A theoretical studies on the energetic properties of triazole-benzene and triazole-pyridine derivatives
|
Johnson, Alan M.
|
|
|
31 |
9 |
|
artikel
|
| 6 |
Atomic-scale theoretical investigation into the role of metal passivation layers in lowering Cu-Cu bonding temperature
|
Dang, Haojie
|
|
|
31 |
9 |
|
artikel
|
| 7 |
Computation of 1H NMR chemical shifts: structural assessment of energetic materials
|
Mohnish, Mohnish
|
|
|
31 |
9 |
|
artikel
|
| 8 |
ConPath 2.0: an optimized consensus strategy for assessing the potential pathogenicity of hRPE65 missense variants
|
Poli, Giulio
|
|
|
31 |
9 |
|
artikel
|
| 9 |
Corona VRus Coaster: the virtual reality roller coaster of the proteins of SARS-CoV-2
|
Seco-González, Alejandro
|
|
|
31 |
9 |
|
artikel
|
| 10 |
DFT and TD–DFT study of push–pull molecules with extended conjugated bridges: theoretical insight into organometallic rings for the enhanced Nonlinear Optical (NLO) properties
|
Mahdjoub–Araibi, Hicham
|
|
|
31 |
9 |
|
artikel
|
| 11 |
Diffusion mechanism of dissolved gases in transformer mineral oil under furfural effect
|
Tao, Jia
|
|
|
31 |
9 |
|
artikel
|
| 12 |
Electrostatic field modulation of high-nitrogen heterocycles: a computational study on energy and stability
|
Zhang, Peng
|
|
|
31 |
9 |
|
artikel
|
| 13 |
Exploring negative linear compressibility in the orthorhombic polymorph of ScF3 space group C222 under high pressure
|
Hyani, Houda El
|
|
|
31 |
9 |
|
artikel
|
| 14 |
First-principles study of the electronic, elastic, and optical properties of ternary LiAlTe2
|
Ran, Gui-Zhu
|
|
|
31 |
9 |
|
artikel
|
| 15 |
Grand canonical Monte Carlo simulation on the metal-doped zeolite for enhancing separation of organic sulfur
|
Sun, Bin
|
|
|
31 |
9 |
|
artikel
|
| 16 |
Harnessing AI-driven reverse docking in drug discovery: a comprehensive review of opportunities, challenges, and emerging trends
|
Durojaye, Olanrewaju Ayodeji
|
|
|
31 |
9 |
|
artikel
|
| 17 |
Influence of carboxymethyl chitosan chain length on its interaction with vitamin C and curcumin: molecular docking and molecular dynamic approach
|
Insani, Nabela Audryna Amalia
|
|
|
31 |
9 |
|
artikel
|
| 18 |
Influence of SiO2 nanoparticles grafted with surfactant on coal wetting properties and microscopic mechanism of action
|
Chen, Xiangjun
|
|
|
31 |
9 |
|
artikel
|
| 19 |
Investigating the molecular mechanisms of phytochemicals targeting Ras-related C3 botulinum toxin substrate 1 (Rac1) to inhibit breast cancer metastasis via endoplasmic reticulum stress and Wnt–PCP signaling pathway
|
Dai, Yingqi
|
|
|
31 |
9 |
|
artikel
|
| 20 |
[N2H7+][B2H7–] supersalt as an alternative of [NH4+][BH4–] for efficient hydrogen storage
|
Srivastava, Ambrish Kumar
|
|
|
31 |
9 |
|
artikel
|
| 21 |
Predicting the detonation properties of energetic materials through phonons
|
Lei, Si-Jia
|
|
|
31 |
9 |
|
artikel
|
| 22 |
Pressure effect on the atomic structure of amorphous silicon
|
Amigo, Nicolás
|
|
|
31 |
9 |
|
artikel
|
| 23 |
Quantum chemical calculations based on 4,5-di(1,2,4-oxadiazol-3-yl)-2H-1,2,3-triazole and 3,3′ -(2H-1,2,3-triazole-4,5-diyl)-bis(1,2,4-oxadiazol-5(4H)-one) derivatives: a DFT study
|
Zhu, Yang
|
|
|
31 |
9 |
|
artikel
|
| 24 |
Retraction Note: Theory guided engineering of zeolite adsorbents for acaricide residue adsorption from the environment
|
Sifuna, Douglas
|
|
|
31 |
9 |
|
artikel
|
| 25 |
Sensing attributes of ethylbenzene and methyl ethyl ketone vapours using novel β-arsenic nitride nanosheets based on first-principles study
|
Chandiramouli, R.
|
|
|
31 |
9 |
|
artikel
|
| 26 |
Simulation of the trimeric globular head of C1q reveals temperature-sensitive network: implications for inflammation
|
Rodgers, Nicole
|
|
|
31 |
9 |
|
artikel
|
| 27 |
Structural, electronic, vibrational, and thermodynamic properties of a novel energetic ionic 2,6-diamino-1‑hydroxy-9H-purine-1,7-diium nitrate
|
Lei, Si-Jia
|
|
|
31 |
9 |
|
artikel
|
| 28 |
Structure and properties of 1,3,5-triazine and 1,2,4-triazole linked energetic derivatives with varied energetic functional groups
|
Gao, Zikai
|
|
|
31 |
9 |
|
artikel
|
| 29 |
The influence of mixed solvents on the morphology of ε-CL-20 crystal
|
Wang, Jianhua
|
|
|
31 |
9 |
|
artikel
|
| 30 |
Theoretical analysis of atomic electronegativity effects on excited state behaviors for HBT-PhCz derivatives
|
Zhang, Le
|
|
|
31 |
9 |
|
artikel
|
| 31 |
Theoretical calculations of Janus SiC/MoTeS and SiC/MoSTe nanoceramics: improving the performance of ceramic jewelry
|
Yu, Wenxiu
|
|
|
31 |
9 |
|
artikel
|
| 32 |
Thermal decomposition mechanism of melamine via ReaxFF molecular dynamics simulation
|
Song, Liang
|
|
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31 |
9 |
|
artikel
|
| 33 |
The structural view of the protein PGD-219aa encoded by the circular RNA CircPGD
|
Mondal, Jit
|
|
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31 |
9 |
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artikel
|
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