| nr |
titel |
auteur |
tijdschrift |
jaar |
jaarg. |
afl. |
pagina('s) |
type |
| 1 |
A comprehensive review on structural insights through molecular visualization: tools, applications, and limitations
|
Verma, Ved Vrat
|
|
|
31 |
6 |
|
artikel
|
| 2 |
A constant pH molecular dynamics and experimental study on the effect of different pH on the structure of urease from Sporosarcina pasteurii
|
Zheng, Yifei
|
|
|
31 |
6 |
|
artikel
|
| 3 |
A new selenium nanomaterial: structural insights, nonlinear optical properties (DFT study), and biological potential
|
Yankova, Rumyana
|
|
|
31 |
6 |
|
artikel
|
| 4 |
Axial compression–induced post-buckling of nanotube films on copper nanopillars: a molecular dynamics study
|
Xu, Jing
|
|
|
31 |
6 |
|
artikel
|
| 5 |
Corrosion inhibition of aluminum alloy in HCl by SDS: experimental, SEM/AFM imaging, and computational insights (DFT and MD simulations)
|
Prajapati, Krishna G.
|
|
|
31 |
6 |
|
artikel
|
| 6 |
Differential molecular interactions between iberiotoxin and human SLO3 and SLO1 potassium channels
|
Torres Juárez, Jorge Arturo
|
|
|
31 |
6 |
|
artikel
|
| 7 |
Electronic excitation behavior and anharmonic IR spectrum characteristics of RDX
|
Zhang, Xinrui
|
|
|
31 |
6 |
|
artikel
|
| 8 |
First-principles calculations of structural, mechanical and electronic properties of erythritol tetranitrate, 2,4-dinitro- 1H-imidazole, 5-amino- 3,4-dinitro- 1H-pyrazole, 1,1'-dinitro- 3,3'-azo- 1,2,4-triazole, 1-(4-Nitro- 1H-pyrazol- 3-yl)- 1H-tetrazole and ammonium dinitroguanidine
|
Wu, Ruo-Tong
|
|
|
31 |
6 |
|
artikel
|
| 9 |
Formation pathways of hydrogen polysulfides in sulfur-bearing natural gas reservoirs from density functional theory calculations
|
Qin, Ying
|
|
|
31 |
6 |
|
artikel
|
| 10 |
Geometrical and electronic structures, stability, and aromaticity of copper-doped boron clusters BnCu0/− (n = 1—13)
|
Tho, Nguyen Huu
|
|
|
31 |
6 |
|
artikel
|
| 11 |
Influence of wetted micro/nano-structures on bubble nucleation in flow boiling: a molecular dynamics study
|
Xiao, Chengdi
|
|
|
31 |
6 |
|
artikel
|
| 12 |
Mechanism of wetting by anionic surfactants with different polar groups on hydrophilic and hydrophobic nano-silica
|
Zhang, Jiangshi
|
|
|
31 |
6 |
|
artikel
|
| 13 |
Molecular dynamics simulation of TNT/PYRN cocrystal PBXs
|
Han, Yu-hang
|
|
|
31 |
6 |
|
artikel
|
| 14 |
Molecular dynamics simulations for the sensitivity and moisture adsorption on the surface of a novel cocrystal: CL-20/DNAN
|
Zhang, Yuqing
|
|
|
31 |
6 |
|
artikel
|
| 15 |
QTAIM view of Ru–Ru bonding in a series of tri-ruthenium hydride clusters: [{CpRu(μ-H)}3(μ3-BH)], [{CpRu(μ-H)}3(μ3-H)2], [{CpRu(CO)}3(μ-BO)(μ-H)2], and [{CpRu(μ-H)}3(μ3-AlEt)]
|
Hamza, Noorhan Ali
|
|
|
31 |
6 |
|
artikel
|
| 16 |
Quantum chemistry studies on the cationic polymerization of p-methylstyrene in ionic liquid [BMIM][NTf2]
|
Li, Wei
|
|
|
31 |
6 |
|
artikel
|
| 17 |
Relativistic DFT investigation for reaction energies and electronic/bonding properties of Schiff-base polypyrrolic uranyl(V) complexes: effects of group 14-functionalized uranyl exo-oxo group
|
Zheng, Xiu-Jun
|
|
|
31 |
6 |
|
artikel
|
| 18 |
Simulation study of hardness via nanoindentation of polymer nanocomposites through molecular dynamics
|
Naranjo-Adorno, Eduardo
|
|
|
31 |
6 |
|
artikel
|
| 19 |
Structural dynamics of LDL receptor interactions with E498A and R499G variants of PCSK9
|
Azhar, Nur Alya Amirah
|
|
|
31 |
6 |
|
artikel
|
| 20 |
Study on efficient seawater desalination of Ti3C2 MXene nanochannels
|
Zhang, Yixuan
|
|
|
31 |
6 |
|
artikel
|
| 21 |
Synergistic in silico exploration of some pyrazole-based potential anticancer agents: a DFT, molecular docking, and molecular dynamics study
|
Barukial, Pratyashee
|
|
|
31 |
6 |
|
artikel
|
| 22 |
The α/β3 complex of human voltage-gated sodium channel hNav1.7 to study mechanistic differences in presence and absence of auxiliary subunit β3
|
Ruiz-Castelan, Jordan Edilberto
|
|
|
31 |
6 |
|
artikel
|
| 23 |
Thermal decomposition behaviors of an ultralow-density porous ice stored with H2
|
Kong, Jiajia
|
|
|
31 |
6 |
|
artikel
|
| 24 |
Unraveling the influence mechanisms of different substituents on the chemical activity of N-heterocyclic phosphines via theoretical calculations
|
Chen, Yilei
|
|
|
31 |
6 |
|
artikel
|
| 25 |
Unveiling the influence of fastest nobel prize winner discovery: alphafold’s algorithmic intelligence in medical sciences
|
Najar Najafi, Niki
|
|
|
31 |
6 |
|
artikel
|
| 26 |
Water catalyzed atmospheric oxidation of 1,1,2,2- tetrafluoroethene (TFE) with ozone: a computational study
|
Rav, Kamal Kant
|
|
|
31 |
6 |
|
artikel
|
Tijdschrift beschrijving