| nr |
titel |
auteur |
tijdschrift |
jaar |
jaarg. |
afl. |
pagina('s) |
type |
| 1 |
A DFT study on AlN nanotubes and nanosheets as anodes for Mg-ion batteries
|
Mei, Tiantian
|
|
|
1203 |
C |
p.
|
artikel
|
| 2 |
Adsorption behaviour of trichloropropane and tetrachloroethylene on δ-phosphorene sheets: A first-principles insight
|
Nagarajan, V.
|
|
|
1203 |
C |
p.
|
artikel
|
| 3 |
Adsorption performance of boron nitride nanomaterials as effective drug delivery carriers for anticancer drugs based on density functional theory
|
Tu, Xianxian
|
|
|
1203 |
C |
p.
|
artikel
|
| 4 |
Aminolysis and hydrolysis of an organophosphorus pesticide: A theoretical insight into the reaction mechanism for thio methyl parathion
|
Chen, Rong
|
|
|
1203 |
C |
p.
|
artikel
|
| 5 |
An in-depth DFT insight into the mechanism of NHC-catalyzed generation of p-quinodimethanes: Investigation the role of NHC and different substituents on ε-functionalization
|
Hosseinzadeh, Elaheh
|
|
|
1203 |
C |
p.
|
artikel
|
| 6 |
Complexes of criegee intermediate CH2OO with CO, CO2, H2O, SO2, NO2, CH3OH, HCOOH and CH3CH3CO molecules – A DFT study on bonding, energetics and spectra
|
Shyama, Muraledharan
|
|
|
1203 |
C |
p.
|
artikel
|
| 7 |
Computational and theoretical study of subphthalocyanine based derivatives by varying acceptors to increase the efficiency of organic solar cells
|
Tariq, Rida
|
|
|
1203 |
C |
p.
|
artikel
|
| 8 |
Computational study (MM and DFT) on the conformations of some aromatic crown ether rotaxane macrocycles
|
Ivanov, Petko
|
|
|
1203 |
C |
p.
|
artikel
|
| 9 |
Contrasting roles of bond orbital interactions contributing to conformational stabilities of flavan-3-ol structures
|
Hayashi, Nobuyuki
|
|
|
1203 |
C |
p.
|
artikel
|
| 10 |
Designing of benzodithiophene (BDT) based non-fullerene small molecules with favorable optoelectronic properties for proficient organic solar cells
|
Rasool, Alvina
|
|
|
1203 |
C |
p.
|
artikel
|
| 11 |
Editorial Board
|
|
|
|
1203 |
C |
p.
|
artikel
|
| 12 |
Electro-optical and charge transport properties of chalcone derivatives using a dual approach from molecule to material level simulations
|
Shehzad, Rao Aqil
|
|
|
1203 |
C |
p.
|
artikel
|
| 13 |
Energetic azo compounds based on 2,2′, 4,4′, 6,6′- hexanitroazobenzene: Structures, detonation performance, and sensitivity
|
Zhang, Jianying
|
|
|
1203 |
C |
p.
|
artikel
|
| 14 |
First principles design novel D5 derivative dyes with excellent acceptors for highly efficient dye-sensitized solar cells
|
Zhao, Lanling
|
|
|
1203 |
C |
p.
|
artikel
|
| 15 |
Impact of oxygen adsorption on the electronic properties and contact type of a defective epitaxial graphene-SiC interface
|
Pereyra Huelmo, C.
|
|
|
1203 |
C |
p.
|
artikel
|
| 16 |
Methylphenidate drug adsorption on the pristine magnesium oxide nanotubes; a computational study
|
Xu, Xiaoqing
|
|
|
1203 |
C |
p.
|
artikel
|
| 17 |
New insight into the spectroscopy of LaH by ab-initio methods
|
Assaf, Joumana
|
|
|
1203 |
C |
p.
|
artikel
|
| 18 |
Non-uniform heat source/sink applications for the radiative flow of Brinkman micropolar nanofluid with microorganisms
|
Al-Khaled, Kamel
|
|
|
1203 |
C |
p.
|
artikel
|
| 19 |
Omega, Theta, PI, Sadhana polynomials, and subsequent indices of convex benzenoid system
|
Gayathri, V.
|
|
|
1203 |
C |
p.
|
artikel
|
| 20 |
Rotational (de-)excitation of oxophosphine (HPO) by collision with helium (He)
|
El Hanini, Houda
|
|
|
1203 |
C |
p.
|
artikel
|
| 21 |
Structural investigation for the low-lying electronic states with rovibrational calculations of the alkaline-earth fluoride cations XF+ (X = Be, Mg, Ca)
|
Abu el kher, Nariman
|
|
|
1203 |
C |
p.
|
artikel
|
| 22 |
Structures, relative stability, bond dissociation energies, and stabilization energies of alkynes and imines from a homodesmotic reaction
|
Zhao, Yanyun
|
|
|
1203 |
C |
p.
|
artikel
|
| 23 |
The activation of B-H bonds in borohydride on Cu(100) and Cu(110) surfaces
|
Akça, A.
|
|
|
1203 |
C |
p.
|
artikel
|
| 24 |
Theoretical description of the preferential hydrolytic deamination of cytosine over adenine
|
Mazzuca, James W.
|
|
|
1203 |
C |
p.
|
artikel
|
| 25 |
Theoretical studies of azete based high energy density materials with trinitromethane functional group
|
Ameen, Rahana
|
|
|
1203 |
C |
p.
|
artikel
|
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