| nr |
titel |
auteur |
tijdschrift |
jaar |
jaarg. |
afl. |
pagina('s) |
type |
| 1 |
Bifuruzan skeleton: developing new high-energy and high-density energetic materials
|
Yang, Zhanglei
|
|
|
31 |
1 |
|
artikel
|
| 2 |
Capacities of metal-doped nanocages for flutamide and cyclophosphamide delivery as anticancer drug
|
Altalbawy, Farag M. A.
|
|
|
31 |
1 |
|
artikel
|
| 3 |
Chemical feature-based machine learning model for predicting photophysical properties of BODIPY compounds: density functional theory and quantitative structure–property relationship modeling
|
Casanola-Martin, Gerardo M.
|
|
|
31 |
1 |
|
artikel
|
| 4 |
Comparative study on the reaction mechanism of 5-hydroxymethyl furfural on Pd(111) and Cu(111)
|
Gao, Yuzeng
|
|
|
31 |
1 |
|
artikel
|
| 5 |
Computational investigation of the phase stability, electronic, optical, phonon spectrum, and elastic behavior of layered perovskites Ca2XO4 (X = Zr, Hf) for optoelectronic applications
|
Khalil, R. M. Arif
|
|
|
31 |
1 |
|
artikel
|
| 6 |
Computer-aided design of caffeic acid derivatives: free radical scavenging activity and reaction force
|
Morales-García, B. Carolina
|
|
|
31 |
1 |
|
artikel
|
| 7 |
Correction to: First principle calculations of Janus 2D‑TiSSe as an anodic electrode in batteries of lithium, sodium, and magnesium ions
|
Al‑Qurashi, Ohoud
|
|
|
31 |
1 |
|
artikel
|
| 8 |
Correction to: Formation of phosphorus monoxide through the P(4S) + O2(3Σ−) → O(3P) + PO(2Π) reaction
|
Gomes, Alexandre C. R.
|
|
|
31 |
1 |
|
artikel
|
| 9 |
Density functional study of physisorption of H2 molecules on scandium and yttrium decorated C20 fullerene: prospect for hydrogen storage
|
Praveer, Nishant
|
|
|
31 |
1 |
|
artikel
|
| 10 |
Description of changes in chemical bonding along the pathways of chemical reactions by deformation of the molecular electrostatic potential
|
Żurowska, Olga
|
|
|
31 |
1 |
|
artikel
|
| 11 |
DFT-based computational investigation of the structural, electronic, and thermoelectric properties of transition-metal hydride VH2
|
Qasimullah,
|
|
|
31 |
1 |
|
artikel
|
| 12 |
DFT investigation of green stabilizer reactions: curcumin in nitrocellulose-based propellants
|
Rosa, Nathália M. P.
|
|
|
31 |
1 |
|
artikel
|
| 13 |
DFT investigations on the influence of stacking on the electronic structure, absorption, and non-linear optical properties of 3,5-bis[4-(4-methylphenylcarbonyloxy)phenyl]-1,2,4-oxadiazole
|
Fazl-Ur-Rahman, Kashifa
|
|
|
31 |
1 |
|
artikel
|
| 14 |
Docking heparan sulfate-based ligands as a promising inhibitor for SARS-CoV-2
|
Benício, Luiz F. M. A.
|
|
|
31 |
1 |
|
artikel
|
| 15 |
Effect of bismuth on the microstructural evolution and properties of single-crystal Fe during rolling: a molecular dynamics study
|
Liu, Menghui
|
|
|
31 |
1 |
|
artikel
|
| 16 |
Electronic, structural and nonlinear optical investigation of manganese carbonyl complexes of isatin derivatives by DFT
|
Şener, Sevil
|
|
|
31 |
1 |
|
artikel
|
| 17 |
Elementary reactions for glycine production in hot and dense interstellar media from CH3COOH, HCOOH, and NH2CH
|
Pinto, César H.
|
|
|
31 |
1 |
|
artikel
|
| 18 |
ETS-NOCV description of chemical bonding: from covalent bonds to non-covalent interactions
|
Kukułka, Mercedes
|
|
|
31 |
1 |
|
artikel
|
| 19 |
Full analysis for the optical properties of the Cs2XInBr6 (X = Cu or Ag) double perovskites using both GW and Bethe–Salpeter approaches
|
Negahdari, Fatemeh
|
|
|
31 |
1 |
|
artikel
|
| 20 |
How does dopamine convert into norepinephrine? Insights on the key step of the reaction
|
Forero-Girón, Angie Carolay
|
|
|
31 |
1 |
|
artikel
|
| 21 |
Impact of confining hydrogen molecule inside fullerenes: A glance through DFT study
|
Paul, Debolina
|
|
|
31 |
1 |
|
artikel
|
| 22 |
Interaction of CO, CO2, CSO, H2O, N2O, NO, NO2, O2, ONH, and SO2 gases onto BNNT(m,n)_x, (m = 3, 5, 7; n = 0, 3, 5, 7; x = 3–9)
|
Qadir, Karwan Wasman
|
|
|
31 |
1 |
|
artikel
|
| 23 |
Intercalation of the anticancer drug lenalidomide into montmorillonite for bioavailability improvement: a computational study
|
Meruvia-Rojas, Yumeida V.
|
|
|
31 |
1 |
|
artikel
|
| 24 |
Investigation of a novel Schiff base Catena-((μ6-(E)-2-((4-methoxy-2-oxidobenzylidene)ammonio)ethane-1-sulfonato potassium as a potential antibacterial agent
|
Yılmaz, Sümeyye Kırkıncı
|
|
|
31 |
1 |
|
artikel
|
| 25 |
Molecular dynamics study on the nanofriction and wear mechanism of transverse grain boundaries in nickel-based alloys
|
Chen, Weihua
|
|
|
31 |
1 |
|
artikel
|
| 26 |
Molecular dynamic studies of gold nanoparticles in a dental material TEGDMA
|
Amruth, B. N.
|
|
|
31 |
1 |
|
artikel
|
| 27 |
On the prediction by density functional theory of entropies in solution within implicit solvation models
|
Castor-Villegas, Victoria
|
|
|
31 |
1 |
|
artikel
|
| 28 |
Prediction of ADN/ANF cocrystal and its theoretical properties
|
Yu, Zhihong
|
|
|
31 |
1 |
|
artikel
|
| 29 |
Research on the material removal mechanism of vibration-assisted nano-scratch on single-crystal GaN by molecular dynamics
|
Luo, Bin
|
|
|
31 |
1 |
|
artikel
|
| 30 |
Retraction Note: Alkali metal-doped borospherenes M@C4B32 (M = K, Na, and Li) as a highly efficient alternative for the drug delivery
|
Gokeh, Masoumeh Shabani
|
|
|
31 |
1 |
|
artikel
|
| 31 |
Retraction Note: Application of zinc oxide nano-tube as drug-delivery vehicles of anticancer drug
|
Kadhim, Mustafa M.
|
|
|
31 |
1 |
|
artikel
|
| 32 |
Retraction Note: Identification and sensing of hydrogen fluoride (HF) on aluminum phosphide (Al24P24) nanocage in both gas and water phases: electronic study via density-functional theory computations
|
Abbas, Ali Kareem
|
|
|
31 |
1 |
|
artikel
|
| 33 |
Retraction Note: Monitoring of COS, SO2, H2S, and CS2 gases by Al24P24 nanoclusters: a DFT inspection
|
Wang, Aide
|
|
|
31 |
1 |
|
artikel
|
| 34 |
Retraction Note: The ability of twisted nanographene for removal of Pb2+, Hg2+ and Cd2+ ions from wastewater: Computational study
|
Feng, Jie
|
|
|
31 |
1 |
|
artikel
|
| 35 |
Retraction Note: Utility of boron carbide nanotube for removal of Eriochrome blue black from wastewater: a DFT study
|
Xuchun, Wang
|
|
|
31 |
1 |
|
artikel
|
| 36 |
Theoretical study of Ni(0)-catalyzed intermolecular hydroamination of branched 1,3-dienes: reaction mechanism, regioselectivity, enantioselectivity, and prediction of the ligand
|
Wang, Fen
|
|
|
31 |
1 |
|
artikel
|
Tijdschrift beschrijving