| nr |
titel |
auteur |
tijdschrift |
jaar |
jaarg. |
afl. |
pagina('s) |
type |
| 1 |
A DFT investigation of an InP bilayer: A potential gas sensor with promising adsorption and optical response
|
Kream Alaarage, Warood
|
|
|
1227 |
C |
p.
|
artikel
|
| 2 |
Application of carbon nanostructures toward acetylsalicylic acid adsorption: A comparison between fullerene ylide and graphene oxide by DFT calculations
|
Njeumen, Christian Aimé
|
|
|
1227 |
C |
p.
|
artikel
|
| 3 |
Computational Investigation, spectroscopic studies and antibacterial activities of novel Co (III) heteroleptic complex
|
kavitha, Natte
|
|
|
1227 |
C |
p.
|
artikel
|
| 4 |
Computational study of mechanistic pathway and effect of zero valent metals on reductive debromination of some polybrominated biphenyls
|
Olasunkanmi, Lukman O.
|
|
|
1227 |
C |
p.
|
artikel
|
| 5 |
Editorial Board
|
|
|
|
1227 |
C |
p.
|
artikel
|
| 6 |
Electronic communication between transition metal nanoparticle and single atom: Endohedral metallofullerenes single-atom catalysts for oxygen reduction reaction catalysis
|
Zhang, Bo
|
|
|
1227 |
C |
p.
|
artikel
|
| 7 |
First-principles calculations to investigate lead-free double perovskites CsInSbAgX6 (X = Cl, Br and I) for optoelectronic and thermoelectric applications
|
Bouhmaidi, Soukaina
|
|
|
1227 |
C |
p.
|
artikel
|
| 8 |
First-principles investigation of the electronic and Li-ion diffusion properties of C and B doped LiFePO4 (010) surface
|
Wang, Shucheng
|
|
|
1227 |
C |
p.
|
artikel
|
| 9 |
Green’s function in computational chemistry: Insights and theoretical approaches
|
Nanni, Luca
|
|
|
1227 |
C |
p.
|
artikel
|
| 10 |
Hybridization of molecular docking studies with machine learning based QSAR model for prediction of xanthine oxidase activity
|
Kumar, Nitish
|
|
|
1227 |
C |
p.
|
artikel
|
| 11 |
Investigation of vibrational changes due to adsorption of glycine on gold
|
Mohammadpour, Mozhdeh
|
|
|
1227 |
C |
p.
|
artikel
|
| 12 |
Investigation on detonation properties of bridged furazan energetic materials
|
Shaochuan, Bai
|
|
|
1227 |
C |
p.
|
artikel
|
| 13 |
Molecular dynamics simulations and machine-learning assisted study of the reaction path bifurcation: Application to the intramolecular Diels–Alder cycloaddition between cyclobutadiene and butadiene
|
Murakami, Tatsuhiro
|
|
|
1227 |
C |
p.
|
artikel
|
| 14 |
Molecular insights into the sensing function of an oxidized graphene flake for the adsorption of Avigan antiviral drug
|
Cosme Pecho, Renzon Daniel
|
|
|
1227 |
C |
p.
|
artikel
|
| 15 |
Photochemical radical benzylic bromination with Br2: Computational modeling of the mechanism and microkinetic
|
Pliego Jr., Josefredo R.
|
|
|
1227 |
C |
p.
|
artikel
|
| 16 |
Potential–dependent Ru (0001) surface oxidative corrosion and OER performance by grand canonical method
|
Wang, Shibin
|
|
|
1227 |
C |
p.
|
artikel
|
| 17 |
Pyrolysis mechanism of R601a/R245fa mixture: A ReaxFF-MD and DFT study
|
Liu, Wei
|
|
|
1227 |
C |
p.
|
artikel
|
| 18 |
Rational polymer design for organic solar cells through similarity index-based data mining
|
Zhang, Ruihong
|
|
|
1227 |
C |
p.
|
artikel
|
| 19 |
Revisiting the minimum image locus method for calculating the radial distribution functions
|
Tsuchida, Eiji
|
|
|
1227 |
C |
p.
|
artikel
|
| 20 |
Revisiting the scavenging activity of glutathione: Free radicals diversity and reaction mechanisms
|
Luque-Ceballos, Jonathan C.
|
|
|
1227 |
C |
p.
|
artikel
|
| 21 |
Single-atom transition metals (Rh, Ir, Co) doped silicon carbide nanotubes (SiCNT) as nonenzymatic nitrotyrosine (NTS) sensor: Insight from theoretical calculations
|
Okon, Gideon A.
|
|
|
1227 |
C |
p.
|
artikel
|
| 22 |
Size dependence of electronic spectrum for H-capped carbon chains, H-(CC) n -H (n = 3–9, 15): Analysis of its nature and prediction for carbyne
|
Wang, Jiaojiao
|
|
|
1227 |
C |
p.
|
artikel
|
| 23 |
Spontaneous elimination of halides from β-halo carbanions upon geometry optimizations: Computational predictions of the outcomes from elimination reactions proceeding via an E1cb-Like mechanism
|
Breton, Gary W.
|
|
|
1227 |
C |
p.
|
artikel
|
| 24 |
Statistical significance of valency-based topological descriptors for correlating thermodynamic properties of benzenoid hydrocarbons with applications
|
Hayat, Sakander
|
|
|
1227 |
C |
p.
|
artikel
|
| 25 |
Structure-reactivity relationships of sanshools as the key pungent dietary components in foods: A DFT study
|
Hu, Haiyan
|
|
|
1227 |
C |
p.
|
artikel
|
| 26 |
The feasibility of BeP2 monolayer as an anode material for Mg-ion batteries: A density functional theory study
|
Abbood, Manal A.
|
|
|
1227 |
C |
p.
|
artikel
|
| 27 |
The mechanism of B, N co-doping for enhancing graphene catalytic performance: CO oxidation and O2 dissociation as model reactions
|
Zou, Longhua
|
|
|
1227 |
C |
p.
|
artikel
|
| 28 |
Theoretical investigation on the structure-activity relationship for methane activation in Cu-CHA zeolite
|
Wang, Guiru
|
|
|
1227 |
C |
p.
|
artikel
|
| 29 |
Theoretical study of the effect of the solvent on the electronic properties of pyrimidopyrimidine derivatives
|
Chieb, Tayeb
|
|
|
1227 |
C |
p.
|
artikel
|
| 30 |
Unveiling the atropoisomerism induced facial selectivity and regioselectivity in the [3 + 2] cycloaddition reaction of benzonitrile oxide with 5-methylenehydantoin from the molecular electron density theory perspective
|
Khannous, A.
|
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|
1227 |
C |
p.
|
artikel
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