| nr |
titel |
auteur |
tijdschrift |
jaar |
jaarg. |
afl. |
pagina('s) |
type |
| 1 |
Advances in the modelling and simulation of high-energy density materials
|
Xi, Hong-Wei
|
|
|
31 |
4 |
|
artikel
|
| 2 |
Atomistic insights into the humidity response of nanocellulose: a molecular dynamics study
|
Gao, Bingjie
|
|
|
31 |
4 |
|
artikel
|
| 3 |
Computable properties of selected monomeric acylphloroglucinols with anticancer and/or antimalarial activities and first-approximation docking study
|
Tshilande, Neani
|
|
|
31 |
4 |
|
artikel
|
| 4 |
Computational study of nitrogen-rich hexaazaadamantane cage compounds as potential energetic materials
|
Sharma, Anjali
|
|
|
31 |
4 |
|
artikel
|
| 5 |
Deformation and phase transformation of dual-phase Ti under tension and compression process
|
Ngo, Thi-Thuy Binh
|
|
|
31 |
4 |
|
artikel
|
| 6 |
DFT study of electronic and optical properties of pentacene derivatives
|
Hadi, Hayder M.
|
|
|
31 |
4 |
|
artikel
|
| 7 |
Exploring the explosive potential of 2,3-dihydrofuran derivatives as novel insensitive high-energy density materials
|
P. M., Fasila
|
|
|
31 |
4 |
|
artikel
|
| 8 |
First-principles studies of the SCl2 adsorption on the doped boron phosphide monolayer
|
Sosa, Akari Narayama
|
|
|
31 |
4 |
|
artikel
|
| 9 |
In silico study of a new class of DNA fluorescent probes: docking, molecular dynamics and quantum chemistry calculations
|
Henkin, Guilherme Saldanha
|
|
|
31 |
4 |
|
artikel
|
| 10 |
Interaction of tautomers of doxorubicin with guanine-cytosine base pair: a density functional theory study
|
Kashyap, Angarag
|
|
|
31 |
4 |
|
artikel
|
| 11 |
Interactions of flavonoid and coumarin derivative compounds with transforming growth factor-beta receptor 1 (TGF-βR1): integrating virtual screening, molecular dynamics, maximum common substructure, and ADMET approaches in the treatment of idiopathic pulmonary fibrosis
|
Istifli, Erman Salih
|
|
|
31 |
4 |
|
artikel
|
| 12 |
Investigating the mechanisms of ethanol-induced disruption of COVID-19 lipid bilayers through molecular dynamics simulations
|
Kordzadeh, Azadeh
|
|
|
31 |
4 |
|
artikel
|
| 13 |
Investigation of product formation in the H + H2C = C = CH reaction: a comparison of experimental and theoretical kinetics
|
Trang, Hoang T. T.
|
|
|
31 |
4 |
|
artikel
|
| 14 |
LeScore: a scoring function incorporating hydrogen bonding penalty for protein–ligand docking
|
Xie, Aowei
|
|
|
31 |
4 |
|
artikel
|
| 15 |
Molecular dynamics method to predict the effects of temperature and strain rate on mechanical properties of Aluminum/Copper superalloy
|
Yazdani, Mostafa
|
|
|
31 |
4 |
|
artikel
|
| 16 |
Simulation study on the influence of typical wave profiles on HMX with nanovoids hotspot temperature and decomposition reaction
|
Chang, Lizhen
|
|
|
31 |
4 |
|
artikel
|
| 17 |
Structural insights into molecular and cellular level FXR binding potentials of GW4064 and LY2562175 hybrids by multi in silico modelling analyses
|
Banerjee, Tanmoy
|
|
|
31 |
4 |
|
artikel
|
| 18 |
Structure and dynamics of anacardic acid in hexane, ethanol, and carbon tetrachloride: a molecular dynamics investigation
|
Patil, Ritesh K.
|
|
|
31 |
4 |
|
artikel
|
| 19 |
Structure and properties of pentazole ionic salts
|
Zhu, Yang
|
|
|
31 |
4 |
|
artikel
|
| 20 |
The effect of pressure on the mechanical properties of hydroxyl-terminated polybutadiene-based propellants
|
Guo, Tao
|
|
|
31 |
4 |
|
artikel
|
| 21 |
The influence of external electric field on the structure of pentazole ionic salt
|
Zhang, Peng
|
|
|
31 |
4 |
|
artikel
|
| 22 |
Theoretical evidence of the CO2 reduction by a Mo-based complex: a DFT study based on the reaction force decomposed into four components
|
Martínez-Araya, Jorge I.
|
|
|
31 |
4 |
|
artikel
|
| 23 |
Theoretical investigation of dual hydrogen-bonding interactions and ESIDPT mechanism associated with halogen substituted 2,5-bis(4,5-diphenyl-1H-imidazol-2-yl)benzene-1,4-diol derivatives
|
Pan, Jiaoni
|
|
|
31 |
4 |
|
artikel
|
| 24 |
Theoretical study of the interaction of the potentially toxic contaminants Hg2+, CH3Hg+, CH3CH2Hg+, and C6H5Hg+ with a B3O3 monolayer matrix
|
Bihain, Murielly Fernanda Ribeiro
|
|
|
31 |
4 |
|
artikel
|
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