| nr |
titel |
auteur |
tijdschrift |
jaar |
jaarg. |
afl. |
pagina('s) |
type |
| 1 |
A comparative study on the physicochemical properties of the nanostructured triazolium based ionic liquids composed of [5F-PhMTZ]+ cation and various anions with their non-fluorinated cation analogues
|
Khalili, Behzad
|
|
|
1220 |
C |
p.
|
artikel
|
| 2 |
Adsorbing CNCl on pristine, C-, and Al-doped boron nitride nanotubes: A density functional theory study
|
Doust Mohammadi, Mohsen
|
|
|
1220 |
C |
p.
|
artikel
|
| 3 |
Adsorption behaviour of graphene, boron nitride and boron carbon nitride nanosheets towards pharmaceutical and personal care products
|
Dindorkar, Shreyas S.
|
|
|
1220 |
C |
p.
|
artikel
|
| 4 |
An ab initio study of the structural, vibrational and electronic properties of some tetrel-bonded complexes of methane and tetrafluoromethane
|
Ramasami, Ponnadurai
|
|
|
1220 |
C |
p.
|
artikel
|
| 5 |
An in-silico study to gain a comprehensive understanding of the effects of glucosylation on quercetin properties
|
Hozhabr Araghi, Samira
|
|
|
1220 |
C |
p.
|
artikel
|
| 6 |
Application of pure and Ti-decorated AlP nano-sheet in the dacarbazine anti-cancer drug delivery: DFT calculations
|
Kadhim, Mustafa M.
|
|
|
1220 |
C |
p.
|
artikel
|
| 7 |
A quantum-chemical study of boro-fullerenes B60H60, B60F30H30, and B60F60
|
Oña, Ofelia B.
|
|
|
1220 |
C |
p.
|
artikel
|
| 8 |
A ratiometric fluorescent probe 4-(benzothiazol-2-yl)-2-hydroxy benzaldehyde for detecting malononitrile: Theoretical investigation on the ICT and ESIPT mechanism
|
Liu, Xiumin
|
|
|
1220 |
C |
p.
|
artikel
|
| 9 |
A theoretical investigation of NO oxidation using single metal atom catalysts with boron nitride
|
Naimatullah,
|
|
|
1220 |
C |
p.
|
artikel
|
| 10 |
A theoretical study on the effects of intramolecular and intermolecular interactions on excited state properties of two NIR-TADF combined with AIE molecules
|
Liang, Tingdong
|
|
|
1220 |
C |
p.
|
artikel
|
| 11 |
Chlorine counterion effect into the supramolecular arrangement of phenylephrine solid state
|
Monteiro, Murillo S.M.
|
|
|
1220 |
C |
p.
|
artikel
|
| 12 |
DFT investigation for the adsorption of acrolein onto the surface of pristine and doped C70: NBO and QTAIM analyses
|
Kadhim, Mustafa M.
|
|
|
1220 |
C |
p.
|
artikel
|
| 13 |
DFT investigation of a Zn-doped carbon nanocone for the drug delivery of methylated aspirins
|
Ghasemi Gol, Ali
|
|
|
1220 |
C |
p.
|
artikel
|
| 14 |
Editorial Board
|
|
|
|
1220 |
C |
p.
|
artikel
|
| 15 |
Electronic, magnetic and optical properties of transition metal doped Nd2O3: A DFT insight
|
Banerjee, Priyanka
|
|
|
1220 |
C |
p.
|
artikel
|
| 16 |
End-group engineering of non-fused benzothiadiazol derivatives with thiophene rings based small donor molecules for tuning the photovoltaic properties via DFT approach
|
Ullah Rashid, Ehsan
|
|
|
1220 |
C |
p.
|
artikel
|
| 17 |
Energetic, conformational and vibrational features of the tripeptide (Gly)3. Data from MP2 and DFT calculations
|
Hernández, Belén
|
|
|
1220 |
C |
p.
|
artikel
|
| 18 |
First-principles calculations for comparative band structure study of SrTiO3 perovskite on bulk and layered phases for efficient optoelectronic conversion
|
Jayalakshmi, D.S.
|
|
|
1220 |
C |
p.
|
artikel
|
| 19 |
First-principles calculations to investigate structural, electronic, optical, thermoelectric, magnetic, and magnetocaloric properties of the orthochromite EuCrO3
|
Jebari, H.
|
|
|
1220 |
C |
p.
|
artikel
|
| 20 |
First principles investigation of electronic structure, elasticity, thermodynamic properties and lattice thermal conductivity of Mg2V2O7
|
Zhang, Tao
|
|
|
1220 |
C |
p.
|
artikel
|
| 21 |
High drug carrying efficiency of boron-doped Triazine based covalent organic framework toward anti-cancer tegafur; a theoretical perspective
|
Allangawi, Abdulrahman
|
|
|
1220 |
C |
p.
|
artikel
|
| 22 |
Hydrogen-bonding interactions involving the Imidazol-2‑ylidene and its Heavy-atom analogues
|
Chen, Yishan
|
|
|
1220 |
C |
p.
|
artikel
|
| 23 |
Insight into the adsorption and decomposition mechanism of MTNP on the Al (111) surface: A DFT study
|
Guo, Qian-Jin
|
|
|
1220 |
C |
p.
|
artikel
|
| 24 |
Insights on the enhanced hydrogen sulfide adsorption on X (X = Cr, Ni, Al, C, Si, O, S) doped boron nitride nanotubes
|
Yadav, Anshul
|
|
|
1220 |
C |
p.
|
artikel
|
| 25 |
Inter-configuration fluctuation for 5f electrons in uranium hexafluoride: A many-body study
|
Li, Ru-song
|
|
|
1220 |
C |
p.
|
artikel
|
| 26 |
Interfacial structure and dynamics of dihydroxybenzene isomers influenced by the inter-intra molecular interaction of substituents
|
Barua, Anggon
|
|
|
1220 |
C |
p.
|
artikel
|
| 27 |
Investigating the regio-, stereo-, and enantio-selectivities of the [3 + 2] cycloaddition reaction of C, N-diarylnitrone derivatives with N-propadienylindole derivatives. A DFT study
|
Odonkor, Richard Batsa
|
|
|
1220 |
C |
p.
|
artikel
|
| 28 |
Metal chelation ability of Protocatechuic acid anion with 210Po84; a theoretical insight
|
Neenu Krishna, P.U.
|
|
|
1220 |
C |
p.
|
artikel
|
| 29 |
Modeling the structural, electronic, optoelectronic, thermodynamic, and core-level spectroscopy of X–SnO3 (X=Ag, Cs, Hf) perovskites
|
Ogunwale, Goodness J.
|
|
|
1220 |
C |
p.
|
artikel
|
| 30 |
Molecular adsorption of the NCO, CNO and CON isomers on the Rh(001) surface : A standard DFT and DFT+ U calculations
|
Matanou, C.L. Malonga
|
|
|
1220 |
C |
p.
|
artikel
|
| 31 |
Monolayer of B3O3 as a promising material in anode of magnesium-ion batteries: A theoretical study
|
Ali Awad, Masar
|
|
|
1220 |
C |
p.
|
artikel
|
| 32 |
NHC-catalyzed NH functionalization/cycloaddition reaction of indole aldehyde and ketone: A DFT perspective
|
Zhang, Lujun
|
|
|
1220 |
C |
p.
|
artikel
|
| 33 |
Structure and conformational dynamics of cyclobutanecarboxaldehyde in the ground electronic state
|
Bataev, Vadim A.
|
|
|
1220 |
C |
p.
|
artikel
|
| 34 |
Structure and dynamics of 38-atom Ag-Pt nanoalloys using ANN based-interatomic potential
|
Ojha, Abhishek
|
|
|
1220 |
C |
p.
|
artikel
|
| 35 |
Study of physisorption of aromatic molecules on hydroxylated α-SiO2 (001) surface using dispersion-corrected density functional theory
|
Wang, Xiangjian
|
|
|
1220 |
C |
p.
|
artikel
|
| 36 |
Substitution effect by selenium and tellurium elements on electronic structures, optical and thermoelectric features of FeS2: DFT + U
|
Regragui, Nohayla
|
|
|
1220 |
C |
p.
|
artikel
|
| 37 |
The Cd-decorated AlN nanotube as a potential chemical sensor for chloropicrin: DFT studies
|
Kadhim, Mustafa M.
|
|
|
1220 |
C |
p.
|
artikel
|
| 38 |
The change of hydrogen position on π-conjugated bridge to affect NLO property of D(–NH2)-π(DHTPs)-A(–NO2) system
|
Wang, Shuang-Rui
|
|
|
1220 |
C |
p.
|
artikel
|
| 39 |
The role of nature of aromatic ring on cooperativity between π–π stacking and ion–π interactions: A computational study
|
Reza Masoodi, Hamid
|
|
|
1220 |
C |
p.
|
artikel
|
| 40 |
Transition metals incorporated on phosphorene sheet as cost-effective single atom catalysts for hydrogen evolution reaction: A DFT study
|
Iqbal, Sonia
|
|
|
1220 |
C |
p.
|
artikel
|
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