| nr |
titel |
auteur |
tijdschrift |
jaar |
jaarg. |
afl. |
pagina('s) |
type |
| 1 |
A computational study of the size effect of SiO2 spherical nanoparticles in water solvent
|
Pérez-Tovar, Carlos A.
|
|
|
30 |
12 |
|
artikel
|
| 2 |
A DFT analysis of the antioxidant capacity of scopolin and scopoletin
|
Karunarathna, Baggya Sharmali Wickramanayaka
|
|
|
30 |
12 |
|
artikel
|
| 3 |
Advances in machine learning methods in copper alloys: a review
|
Zhang, Yingfan
|
|
|
30 |
12 |
|
artikel
|
| 4 |
A kinetic and mechanistic study of the self-reaction between two propargyl radicals
|
Pham, Tien V.
|
|
|
30 |
12 |
|
artikel
|
| 5 |
A prediction model of insulation strength for gaseous medium considering the effect of external electric field
|
Wu, Shaobo
|
|
|
30 |
12 |
|
artikel
|
| 6 |
Atomic insights of structural, electronic properties of B, N, P, S, Si-doped fullerenes and lithium ion migration with DFT-D method
|
Pei, Shengyu
|
|
|
30 |
12 |
|
artikel
|
| 7 |
Behavior and mechanism of element dissolution from albite by mannose: experimental and theorical study
|
Zhang, Lei
|
|
|
30 |
12 |
|
artikel
|
| 8 |
Computational modeling of the Nb4-CO chemisorption process
|
Costa, Caio Vinícius Sousa
|
|
|
30 |
12 |
|
artikel
|
| 9 |
Constructing, in silico, molecular self-aggregates and micro-hydrated complexes of oxirene and thiirene
|
Lande, Dipali N.
|
|
|
30 |
12 |
|
artikel
|
| 10 |
Correction to: Aromaticity in cyanuric acid
|
Pérez-Manríquez, Liliana
|
|
|
30 |
12 |
|
artikel
|
| 11 |
Correction to: Computational study of the supramolecular complexation of azocompounds with cucurbit[7]uril: effects on the production and release of free radicals
|
Forero‑Girón, Angie C.
|
|
|
30 |
12 |
|
artikel
|
| 12 |
Effect of structure and interaction on physicochemical properties of new [Emim][BF3X] complex anion ionic liquids studied by quantum chemistry
|
Liao, Yuanhao
|
|
|
30 |
12 |
|
artikel
|
| 13 |
Exploring structural variances in monatomic metallic glasses using machine learning and molecular dynamics simulation
|
Yang, Chengqiao
|
|
|
30 |
12 |
|
artikel
|
| 14 |
Exploring wide gap semiconductor characteristics in α-pinene crystals: insights from density functional theory
|
Santos, T. A.
|
|
|
30 |
12 |
|
artikel
|
| 15 |
First principle calculations of Janus 2D-TiSSe as an anodic electrode in batteries of lithium, sodium, and magnesium ions
|
Al-Qurashi, Ohoud
|
|
|
30 |
12 |
|
artikel
|
| 16 |
Formulation design and performance study of titanium hydride high-power emulsion explosive based on zero oxygen balance
|
Du, Ming-Ran
|
|
|
30 |
12 |
|
artikel
|
| 17 |
Gold nanotube self-assemblage from tubular W2@Au16 cluster
|
Si, Nguyen Thanh
|
|
|
30 |
12 |
|
artikel
|
| 18 |
Improved energy equations and thermal functions for diatomic molecules: a generalized fractional derivative approach
|
Eyube, E. S.
|
|
|
30 |
12 |
|
artikel
|
| 19 |
Insight into the structural and dynamic properties of novel HSP90 inhibitors through DFT calculations and molecular dynamics simulations
|
Saouli, Ibtissam
|
|
|
30 |
12 |
|
artikel
|
| 20 |
Insights into rare earth element speciation: unraveling sulfate and hydrolysis complexes through DFT calculations
|
Bertoli, Alexandre C.
|
|
|
30 |
12 |
|
artikel
|
| 21 |
Interactions involved in the adsorption of ethylene glycol and 2-hydroxyethoxide on the Au(111) surface: a Density Functional Theory study
|
Avelar, Joana
|
|
|
30 |
12 |
|
artikel
|
| 22 |
Investigation of structural and electrical properties of electrolyte LaGaO3 for solid oxide fuel cell
|
Dubey, Anshika
|
|
|
30 |
12 |
|
artikel
|
| 23 |
Molecular dynamics simulation of heat and mass transfer in a nano-grooved heat pipe: Focusing on filling ratios’ effect
|
Ahmadi, Gholamreza
|
|
|
30 |
12 |
|
artikel
|
| 24 |
Molecular dynamics study of the microstamping of TiAl6V4 alloy
|
Sun, Xiaohan
|
|
|
30 |
12 |
|
artikel
|
| 25 |
NO2 properties that affect its reaction with pristine and Pt-doped SnS2: a gas sensor study
|
Abdulsattar, Mudar Ahmed
|
|
|
30 |
12 |
|
artikel
|
| 26 |
Pyrazinamide-based Co(II), Ni(II) and Cu(II) complexes: DFT exploration of structure, reactivity properties and in silico ADMET profiles
|
Samai, Salima
|
|
|
30 |
12 |
|
artikel
|
| 27 |
Revealing the antioxidant properties of alkyl gallates: a novel approach through quantum chemical calculations and molecular docking
|
Karakuş, Nihat
|
|
|
30 |
12 |
|
artikel
|
| 28 |
The effect of the oxygen dangling on the thermoelectric properties of organic Thienoisoindigo single-molecule junction
|
Ibrahim, Ahmed K.
|
|
|
30 |
12 |
|
artikel
|
| 29 |
The molecular structure, electronic properties, and decomposition mechanism of FOX-7 under external electric field were calculated based on density functional theory
|
Chen, Jun
|
|
|
30 |
12 |
|
artikel
|
| 30 |
Theoretical analysis of photosensitization of DNA by thionine
|
Leontieva, Svetlana V.
|
|
|
30 |
12 |
|
artikel
|
| 31 |
Theoretical study of the synergistic effect between glyceryl monooleate lubricant and carboxymethylcellulose in reducing the coefficient of friction of water-based drilling fluids
|
Baruqui, Aline Carvalho
|
|
|
30 |
12 |
|
artikel
|
| 32 |
Theoretical study on the thermal decomposition mechanism of 2-nitro-[1,2,4]triazolo[1,5-a][1,3,5]triazine-5,7-diamine
|
Bo, Mengjie
|
|
|
30 |
12 |
|
artikel
|
| 33 |
Understanding the nature of the adsorption of Zn(II)/Si(IV) phthalocyanines on anatase TiO2 and rutile SnO2
|
Zambrano-Angulo, Michael
|
|
|
30 |
12 |
|
artikel
|
Tijdschrift beschrijving