| nr |
titel |
auteur |
tijdschrift |
jaar |
jaarg. |
afl. |
pagina('s) |
type |
| 1 |
Ab initio study of hydrated cesium iodide dimer (CsI)2−/0(H2O)0–6 and the cation size effect on (MI)2−/0(H2O)0–6 (M = Li, Na, K, Cs)
|
Lu, Liang
|
|
|
28 |
4 |
|
artikel
|
| 2 |
A comparison of water–gas shift reaction on ZnO 101¯0 surface and 6Cu cluster deposited over ZnO 101¯0 surface using density functional theory studies
|
Cong, Vo Thanh
|
|
|
28 |
4 |
|
artikel
|
| 3 |
A descriptor for the structural stability of organic–inorganic hybrid perovskites based on binding mechanism in electronic structure
|
Liu, Xiaoshuo
|
|
|
28 |
4 |
|
artikel
|
| 4 |
A DFT analysis of electronic, reactivity, and NLO responses of a reactive orange dye: the role of Hartree-Fock exchange corrections
|
Fonseca, Sávio
|
|
|
28 |
4 |
|
artikel
|
| 5 |
A DFT study on the reaction mechanisms of the oxidation of ethylene mediated by technetium and manganese oxo complexes
|
Fosu, Emmanuel Adu
|
|
|
28 |
4 |
|
artikel
|
| 6 |
Adsorption of water on C sites vacancy defected graphene/h-BN: First-principles study
|
Neupane, Hari Krishna
|
|
|
28 |
4 |
|
artikel
|
| 7 |
An arginine-rich peptide inhibits AChE: template-based design, molecular modeling, synthesis, and biological evaluation
|
Dastan, Dara
|
|
|
28 |
4 |
|
artikel
|
| 8 |
Comparative analysis of compound NSC13728 as Omomyc homodimer stabilizer by molecular dynamics simulation and MM/GBSA free energy calculation
|
Gao, Jian
|
|
|
28 |
4 |
|
artikel
|
| 9 |
Correction to: In silico molecular docking and dynamic simulation of eugenol compounds against breast cancer
|
Rasul, Hezha O.
|
|
|
28 |
4 |
|
artikel
|
| 10 |
Correction to: Quantum chemical designing of novel fullerene‑free acceptor molecules for organic solar cell applications
|
Khan, Saira
|
|
|
28 |
4 |
|
artikel
|
| 11 |
Correction to: Theoretical studies on the coordination chemistry of phytosiderophores with special reference to Fe‑nicotianamine complexes in graminaceous plants
|
Gopika, S.
|
|
|
28 |
4 |
|
artikel
|
| 12 |
Design of novel benzimidazole derivatives as potential α-amylase inhibitors using QSAR, pharmacokinetics, molecular docking, and molecular dynamics simulation studies
|
Abchir, Oussama
|
|
|
28 |
4 |
|
artikel
|
| 13 |
DFT analysis of valproic acid adsorption onto Al12/B12-N12/P12 nanocages with solvent effects
|
Al-Otaibi, Jamelah S.
|
|
|
28 |
4 |
|
artikel
|
| 14 |
Different compounds against Angiotensin-Converting Enzyme 2 (ACE2) receptor potentially containing the infectivity of SARS-CoV-2: an in silico study
|
Shahbazi, Behzad
|
|
|
28 |
4 |
|
artikel
|
| 15 |
Dissociation mechanism of methane hydrate by CaCl2: an experimental and molecular dynamics study
|
Ding, Tingji
|
|
|
28 |
4 |
|
artikel
|
| 16 |
Donor functionalized perylene and different π-spacer based sensitizers for dye-sensitized solar cell applications — a theoretical approach
|
Nicksonsebastin, D.
|
|
|
28 |
4 |
|
artikel
|
| 17 |
Effect of hydrogen bonds and CF3 group on the regioselectivity and mechanism of [3 + 2] cycloaddition reactions between nitrile oxide and 2,4-disubstituted cyclopentenes. A MEDT study
|
Chouit, Hanifa
|
|
|
28 |
4 |
|
artikel
|
| 18 |
6-Ethoxy-4- N-(2-morpholin-4-ylethyl) -2-N-propan-2-yl-1,3, 5-triazine-2, 4-diamine endows herbicidal activity against Phalaris minor a weed of wheat crop field: An in -silico and experimental approaches of herbicide discovery
|
Kumar, Nandan
|
|
|
28 |
4 |
|
artikel
|
| 19 |
Excitation of neutral red dye in aqueous media: comparative theoretical analysis of neutral and cationic forms
|
Kostjukov, Victor V.
|
|
|
28 |
4 |
|
artikel
|
| 20 |
First-principles study on electronic and optical properties of single-walled carbon nanotube under an external electric field
|
Bajjou, Omar
|
|
|
28 |
4 |
|
artikel
|
| 21 |
Graphene-based SiC Van der Waals heterostructures: nonequilibrium molecular dynamics simulation study
|
Zanane, F. Z.
|
|
|
28 |
4 |
|
artikel
|
| 22 |
Improving coarse-grained models of protein folding through weighting of polar-polar/hydrophobic-hydrophobic interactions into crowded spaces
|
Beltrán, Hiram Isaac
|
|
|
28 |
4 |
|
artikel
|
| 23 |
In silico evidence for prednisone and progesterone efficacy in recurrent implantation failure treatment
|
Mahdian, Soodeh
|
|
|
28 |
4 |
|
artikel
|
| 24 |
Investigation of oxygen influence to the optical properties of tirapazamine
|
Sarlauskas, Jonas
|
|
|
28 |
4 |
|
artikel
|
| 25 |
Investigation of the structural dynamics of a knotted protein and its unknotted analog using molecular dynamics
|
Silva, José Cícero Alves
|
|
|
28 |
4 |
|
artikel
|
| 26 |
Modeling of mutant superoxide dismutase 1 octamers with cross-linked disulfide bonds
|
Zhang, Aidan
|
|
|
28 |
4 |
|
artikel
|
| 27 |
Molecular docking studies of natural immunomodulators indicate their interactions with the CD40L of CD40/CD40L pathway and CSF1R kinase domain of microglia
|
Maurya, Shashank Kumar
|
|
|
28 |
4 |
|
artikel
|
| 28 |
Molecular modelling and computational studies of peptide diphenylalanine nanotubes, containing waters: structural and interactions analysis
|
Bystrov, Vladimir S.
|
|
|
28 |
4 |
|
artikel
|
| 29 |
Molecular Simulations to Understand the Moisture, Carbon Dioxide, and Oxygen Barrier Properties of Pectin Films
|
Sistla, Yamini Sudha
|
|
|
28 |
4 |
|
artikel
|
| 30 |
Partial radial distribution functions for a two-component glassy solid, GeSe3, from scattering experimental data using an artificial intelligence framework
|
Carvalho, Felipe Silva
|
|
|
28 |
4 |
|
artikel
|
| 31 |
Structure-Based Virtual Screening, Molecular Docking, and Molecular Dynamics Simulation of VEGF inhibitors for the clinical treatment of Ovarian Cancer
|
Mukherjee, Sourav
|
|
|
28 |
4 |
|
artikel
|
| 32 |
The first-principles study on Mo-doped monolayer ReS2
|
Li, He
|
|
|
28 |
4 |
|
artikel
|
| 33 |
Thermodynamic properties, decomposition kinetics of 2-(5-amino-2H-tetrazol-1-yl)-4-amine-3,5-dinitropyridine
|
Hao, Lina
|
|
|
28 |
4 |
|
artikel
|
| 34 |
Three new inhibitors of class A β-lactamases evaluated by molecular docking and dynamics simulations methods: relebactam, enmetazobactam, and QPX7728
|
Saral Sariyer, Ayşegül
|
|
|
28 |
4 |
|
artikel
|
Tijdschrift beschrijving