| nr |
titel |
auteur |
tijdschrift |
jaar |
jaarg. |
afl. |
pagina('s) |
type |
| 1 |
Ab initio study for superior sensitivity of graphyne nanoflake towards nitrogen halides over ammonia
|
Sajid, Hasnain
|
|
|
28 |
6 |
|
artikel
|
| 2 |
Ab initio study of superoxide dismutase (SOD) and catalase activity of EUK-134
|
Ri, Mun-Hyok
|
|
|
28 |
6 |
|
artikel
|
| 3 |
Ab-initio study of the electronic structure of LaF including spin–orbit coupling
|
Assaf, Joumana
|
|
|
28 |
6 |
|
artikel
|
| 4 |
A computationally affordable approach for accurate prediction of the binding affinity of JAK2 inhibitors
|
Mai, Nguyen Thi
|
|
|
28 |
6 |
|
artikel
|
| 5 |
A DFT study on the structure activity relationship of the natural xanthotoxin-based pharmaceutical cocrystals
|
Yuan, Shaohang
|
|
|
28 |
6 |
|
artikel
|
| 6 |
Aggregation behavior of partially contacted graphene sheets in six-carbon alkanes: all-atom molecular dynamics simulation
|
Chen, Shenghui
|
|
|
28 |
6 |
|
artikel
|
| 7 |
A new active learning approach for adsorbate–substrate structural elucidation in silico
|
Lourenço, Maicon Pierre
|
|
|
28 |
6 |
|
artikel
|
| 8 |
A new quinolinone-chalcone hybrid with potential antibacterial and herbicidal properties using in silico approaches
|
Duarte, Vitor S.
|
|
|
28 |
6 |
|
artikel
|
| 9 |
Atenolol-imprinted polymer: a DFT study
|
Maia, Pollyanna P.
|
|
|
28 |
6 |
|
artikel
|
| 10 |
Cephalexin degradation initiated by OH radicals: theoretical prediction of the mechanisms and the toxicity of byproducts
|
Masmoudi, R.
|
|
|
28 |
6 |
|
artikel
|
| 11 |
Co(II), Ni(II), and Zn(II) complexes based on new hybrid imine-pyrazole ligands: structural, spectroscopic, and electronic properties
|
Martins, Gabriel Rodrigues
|
|
|
28 |
6 |
|
artikel
|
| 12 |
Determination of elastic constants of functionalized graphene-based epoxy nanocomposites: a molecular modeling and MD simulation study
|
Yadav, Aman
|
|
|
28 |
6 |
|
artikel
|
| 13 |
DFT exploration of adsorptive performances of borophene to small sulfur-containing gases
|
Arabieh, Masoud
|
|
|
28 |
6 |
|
artikel
|
| 14 |
DFT investigations of AgMC7H10N2 (M = Cl, Br, and I) metal organic molecules: NMR, optoelectronic, and transport properties
|
Samsami, M.
|
|
|
28 |
6 |
|
artikel
|
| 15 |
Discovery of novel targets and mechanisms of MEK inhibitor Selumetinib for LGG treatment based on molecular docking and molecular dynamics simulation
|
Zhang, Dongdong
|
|
|
28 |
6 |
|
artikel
|
| 16 |
2D phosphorus carbide as promising anode materials for Na/K-ion batteries from first-principles study
|
Mao, Bingxin
|
|
|
28 |
6 |
|
artikel
|
| 17 |
Effect of new DFT methods on spectroscopy and NLO analysis of 2-Bromo-5-nitrothiozole and nitrosodimethylamine
|
Kaluva, Sumalya
|
|
|
28 |
6 |
|
artikel
|
| 18 |
Effect of Pt cluster size on CO2 adsorption and activation on (110) and (100) γ-alumina surfaces: insights from DFT using a periodic boundary approach
|
Prasetyo, Niko
|
|
|
28 |
6 |
|
artikel
|
| 19 |
Electronic sensors for alkali and alkaline earth cations based on Fullerene-C60 and silicon doped on C60 nanocages: a computational study
|
Hassanpour, Akbar
|
|
|
28 |
6 |
|
artikel
|
| 20 |
Enhancement of NLO properties of supersalt (Al(BH4)3)-doped graphene: a DFT study
|
Humera,
|
|
|
28 |
6 |
|
artikel
|
| 21 |
Fundamental mechanisms of hexagonal boron nitride sensing of dopamine, tryptophan, ascorbic acid, and uric acid by first-principles study
|
Rezayei, Elham
|
|
|
28 |
6 |
|
artikel
|
| 22 |
Improving 1-propanol force field: a new methodology
|
Alva-Tamayo, José Abundio Daniel
|
|
|
28 |
6 |
|
artikel
|
| 23 |
Indole alkaloids as potential candidates against COVID-19: an in silico study
|
Mohseni, Mehran
|
|
|
28 |
6 |
|
artikel
|
| 24 |
Insights into the value of statistical models, solvent, and relativistic effects for investigating Re complexes of 2-(4′-aminophenyl)benzothiazole: a potential spectroscopic probe
|
Andolpho, Gustavo A.
|
|
|
28 |
6 |
|
artikel
|
| 25 |
In silico and in vitro study of Mycobacterium tuberculosis H37Rv uncharacterized protein (RipD): an insight on tuberculosis therapeutics
|
Arega, Aregitu Mekuriaw
|
|
|
28 |
6 |
|
artikel
|
| 26 |
Integrated virtual screening and molecular dynamics simulation revealed promising drug candidates of p53-MDM2 interaction
|
Oyedele, Abdul-Quddus Kehinde
|
|
|
28 |
6 |
|
artikel
|
| 27 |
Magnesium oxide nanotube as a promising material for detection of methamphetamine drug: theoretical study
|
Xu, Xiaoqing
|
|
|
28 |
6 |
|
artikel
|
| 28 |
Molecular dynamics simulations of structure and dynamics in aqueous solution of neutral and ionized derivatives of poly(vinyl amine): methyl, n-propyl, and iso-propyl substitutions
|
Pachpinde, Sushil
|
|
|
28 |
6 |
|
artikel
|
| 29 |
Molecular dynamics study of the thermal behavior of ammonia refrigerant in the presence of copper nanoparticles at different volume ratios and initial temperatures
|
Abed, Hossein
|
|
|
28 |
6 |
|
artikel
|
| 30 |
Nucleation parameters of SPC/E and TIP4P/2005 water vapor measured in NPT molecular dynamics simulations
|
Němec, Tomáš
|
|
|
28 |
6 |
|
artikel
|
| 31 |
ProFuMCell and ProModb: Web services for analyzing interaction-based functionally localized protein modules in a cell
|
Das, Barnali
|
|
|
28 |
6 |
|
artikel
|
| 32 |
Repurposing the natural compounds as potential therapeutic agents for COVID-19 based on the molecular docking study of the main protease and the receptor-binding domain of spike protein
|
Eskandari, Vajiheh
|
|
|
28 |
6 |
|
artikel
|
| 33 |
Rethinking the MtInhA tertiary and quaternary structure flexibility: a molecular dynamics view
|
Santos Chitolina, Lucas
|
|
|
28 |
6 |
|
artikel
|
| 34 |
Simultaneous catalytic oxidation of elemental mercury and arsine over CeO2(111) surface: a density functional theory study
|
Zhang, Yingjie
|
|
|
28 |
6 |
|
artikel
|
| 35 |
SN2 versus E2 reactions in a complex microsolvated environment: theoretical analysis of the equilibrium and activation steps of a nucleophilic fluorination
|
Lisboa, Fernando M.
|
|
|
28 |
6 |
|
artikel
|
| 36 |
Spectroscopic constants and anharmonic force field of dithioformic acid and its isomers: a theoretical study
|
Pang, Weixiu
|
|
|
28 |
6 |
|
artikel
|
| 37 |
The effects of electronic structures of two non-fullerene systems on their photovoltaic performances
|
Xie, Xiaohua
|
|
|
28 |
6 |
|
artikel
|
| 38 |
The influence of the oxygen vacancies on the Pt/TiO2 single-atom catalyst—a DFT study
|
Zhang, Yongkang
|
|
|
28 |
6 |
|
artikel
|
| 39 |
The interaction between H and CH3 of adsorption on the diamond (100)-2 × 1 surface based on DFT Calculations
|
Zhang, Yanyan
|
|
|
28 |
6 |
|
artikel
|
| 40 |
The loading speed facilitating stress relaxation behaviors of surface-modified silicon: a molecular dynamics study
|
Chen, Juan
|
|
|
28 |
6 |
|
artikel
|
| 41 |
Theoretical insights into effect of surface composition of Pt-Ru bimetallic catalysts on CH3OH oxidation: mechanistic considerations
|
Ou, Lihui
|
|
|
28 |
6 |
|
artikel
|
| 42 |
Theoretical study of electronic and nonlinear optical properties of novel graphenylene-based materials with donor–acceptor frameworks
|
Song, Yao-Dong
|
|
|
28 |
6 |
|
artikel
|
| 43 |
Unraveling the effects of interface orientation and crystallography on the deformation mechanisms of accumulative roll-bonded Cu-Nb–multilayered nanocomposites using molecular dynamics
|
Thyagatur, Anugraha
|
|
|
28 |
6 |
|
artikel
|
| 44 |
Virtual screening of PEBP1 inhibitors by combining 2D/3D-QSAR analysis, hologram QSAR, homology modeling, molecular docking analysis, and molecular dynamic simulations
|
Stitou, Mourad
|
|
|
28 |
6 |
|
artikel
|
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