| nr |
titel |
auteur |
tijdschrift |
jaar |
jaarg. |
afl. |
pagina('s) |
type |
| 1 |
Ab initio diffusion quantum Monte Carlo study of the structural and electronic properties of small Lithium-Chloride LinCl (0,1+) (n = 1–7) clusters
|
Gao, Zhen
|
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|
1214 |
C |
p.
|
artikel
|
| 2 |
A C19Ti Cage vehicle for the drug delivery of purinethol Anticancer: Computational assessments
|
El Jery, A.
|
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|
1214 |
C |
p.
|
artikel
|
| 3 |
A DFT study on the tautomerization of vitamin B3 (niacin)
|
Yamabe, Shinichi
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|
1214 |
C |
p.
|
artikel
|
| 4 |
Adsorption of CO2, H2O, H2S, NH3 and NO2 on germanane nanosheet—A density functional study
|
Kannan, V.
|
|
|
1214 |
C |
p.
|
artikel
|
| 5 |
A mechanistic view of the reaction between phosphine and fluorine atom: Insights into PH3F isomers
|
Viana, Rommel B.
|
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|
1214 |
C |
p.
|
artikel
|
| 6 |
A TD-DFT study on photoswitchable chloride salts receptor based on acylhydrazone and crown ether embedded Macrocyclic molecule
|
Gao, Ya
|
|
|
1214 |
C |
p.
|
artikel
|
| 7 |
Boron doped graphene as anode material for Mg ion battery: A DFT study
|
Riyaz, Mohd
|
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|
1214 |
C |
p.
|
artikel
|
| 8 |
Catalyst-free [3 + 2] cycloaddition reaction of oxa-, aza-, and thio-bicyclic alkenes with cyclic and acyclic nitrones: A mechanistic study
|
Baffour Pipim, George
|
|
|
1214 |
C |
p.
|
artikel
|
| 9 |
Comparative DFT study of americium and europium complexation with 2,9-bis(1,2-diazin-3-yl)-1,10-phenanthroline ligand in gas phase
|
Burk, Jaanus
|
|
|
1214 |
C |
p.
|
artikel
|
| 10 |
DFT study for hydrogen storage on γ-Boron-Graphyne decorated with Li atoms
|
Isidro-Ortega, Frank J.
|
|
|
1214 |
C |
p.
|
artikel
|
| 11 |
DFT study of transition metals doped calix-4-pyrrole with excellent electronic and non-linear optical properties
|
Asif, Areeba
|
|
|
1214 |
C |
p.
|
artikel
|
| 12 |
DFT study on the mechanism of the CO2-to-CO conversion by Co-quaterpyridine complexes
|
Gao, Jingfeng
|
|
|
1214 |
C |
p.
|
artikel
|
| 13 |
Editorial Board
|
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|
1214 |
C |
p.
|
artikel
|
| 14 |
Efficient NO2 removal induced by transition-metal doped and co-doped graphene: An ab-initio study
|
Camarillo-Salazar, Erika
|
|
|
1214 |
C |
p.
|
artikel
|
| 15 |
Enhanced DFT insights of doped phosphorene: Structural and electronic considerations
|
Upadhyay, Sneha
|
|
|
1214 |
C |
p.
|
artikel
|
| 16 |
Enhanced oxygen reduction reaction activity by utilizing carbon nanotube intramolecular junctions
|
Zhu, Haiye
|
|
|
1214 |
C |
p.
|
artikel
|
| 17 |
First-principles calculations to investigate variation in the bandgap of NaSrF3 Fluoro-Perovskite with external static isotropic pressure and its Impact on optical properties
|
Usman, Muhammad
|
|
|
1214 |
C |
p.
|
artikel
|
| 18 |
First-principles investigation of Pt-doped MoTe2 for detecting characteristic air decomposition components in air insulation switchgear
|
Zhou, Rong
|
|
|
1214 |
C |
p.
|
artikel
|
| 19 |
Geometric, electronic and spectral properties of germanium and Eu-doped germanium clusters
|
Abyar, Fatemeh
|
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|
1214 |
C |
p.
|
artikel
|
| 20 |
Group 13 complexes for methane activation
|
Gupta, Drishti
|
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|
1214 |
C |
p.
|
artikel
|
| 21 |
Infrared absorption cross section and radiative forcing efficiency features of four hydrofluoropolyethers: Performance of some DFT functionals
|
Holtomo, Olivier
|
|
|
1214 |
C |
p.
|
artikel
|
| 22 |
Investigating an iron-doped fullerene cage for adsorption of niacin (vitamin B3): DFT analyses of bimolecular complex formations
|
Meghdadi Esfahani, Fatemeh
|
|
|
1214 |
C |
p.
|
artikel
|
| 23 |
Investigation of anti-tumor (E)-3-X-oxindole via functionalization of C20 nano structure: A DFT approach
|
Kadhim, Mustafa M.
|
|
|
1214 |
C |
p.
|
artikel
|
| 24 |
Investigation of the oxygen coverage of propylene epoxidation on Ag(111) surfaces from DFT
|
Ren, Rong-Rong
|
|
|
1214 |
C |
p.
|
artikel
|
| 25 |
Magnetic properties of FePc sheet modified by the adsorption of gas molecules
|
Wang, Xike
|
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|
1214 |
C |
p.
|
artikel
|
| 26 |
Mechanistic and kinetic insights into the atmospheric degradation of (CH3)3CF and (CH3)3CCl initiated by Cl atom
|
Liu, Xiang-Huan
|
|
|
1214 |
C |
p.
|
artikel
|
| 27 |
Methylene blue adsorption by metal-decorated fullerenes: DFT assessments
|
Liu, Lixiu
|
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|
1214 |
C |
p.
|
artikel
|
| 28 |
Molecular dynamics simulation on ε-CL-20 based PBXs with chain-extended poly(3,3-bis(azidomethyl)oxetane)
|
Chen, Miao
|
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|
1214 |
C |
p.
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artikel
|
| 29 |
Ni-Doped Janus HfSSe monolayer as a promising HCHO and C2H3Cl sensors in Dry-Type Reactor: A First-Principles theory
|
Zhao, Qi
|
|
|
1214 |
C |
p.
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artikel
|
| 30 |
Optimal model of semi-infinite graphene for ab initio calculations of reactions at graphene edges by the example of zigzag edge reconstruction
|
Polynskaya, Yulia G.
|
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1214 |
C |
p.
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artikel
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| 31 |
Poly(3-aminophenylboronic acid) as a sensitive electrical and optical sensor material for detection of some air pollutants: A computational study
|
Taremi, Sara
|
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|
1214 |
C |
p.
|
artikel
|
| 32 |
Potential application of some metal decorated AlP nano-sheet for detection of boron trichloride
|
Kadhim, Mustafa M.
|
|
|
1214 |
C |
p.
|
artikel
|
| 33 |
Quantum chemical and theoretical kinetics studies on the reactions of hydroperoxy radical with methanethiol and ethanethiol
|
Shi, Gai
|
|
|
1214 |
C |
p.
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artikel
|
| 34 |
Quantum chemical study of the hydrolysis of oxidized endogenous psychedelic N,N-dimethyltryptamine
|
Kubicskó, Károly
|
|
|
1214 |
C |
p.
|
artikel
|
| 35 |
Solvent effects on the original molecular recovery from the solvated solute monomers of cyclic nitramine explosives
|
Hu, Yi
|
|
|
1214 |
C |
p.
|
artikel
|
| 36 |
Spectroscopic features and electronic properties on tetrazole-based energetic cocrystals under external electric field
|
Xia, Wenxin
|
|
|
1214 |
C |
p.
|
artikel
|
| 37 |
Structure and electronic properties of the HA-CUR conjugate: An insight from the DFT perspective
|
Kirmani, Syed Ajaz K.
|
|
|
1214 |
C |
p.
|
artikel
|
| 38 |
The effect of molecular decoration on formation of curved and twisted graphene
|
Celik, Fatih Ahmet
|
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|
1214 |
C |
p.
|
artikel
|
| 39 |
The energetical, electronic and optical properties of the intermetallic fullerene Fe@C60
|
Shunaev, Vladislav V.
|
|
|
1214 |
C |
p.
|
artikel
|
| 40 |
The inhibition efficiencies of some organic corrosion inhibitors of iron: An insight from density functional theory study
|
Liu, Zi-Yu
|
|
|
1214 |
C |
p.
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artikel
|
| 41 |
Theoretical insight into mechanism of antioxidant capacity of atorvastatin and its o-hydroxy and p-hydroxy metabolites, using DFT methods
|
Duque, Luisa
|
|
|
1214 |
C |
p.
|
artikel
|
| 42 |
Topological and DFT studies of 8-hydroxyquinoline derivative and its copper complex having supramolecular interactions network
|
Ali, Arif
|
|
|
1214 |
C |
p.
|
artikel
|
| 43 |
Transport through a biphenyl system as a function of torsion angle: An effective coupling model approach
|
Moreira, A.C.L
|
|
|
1214 |
C |
p.
|
artikel
|
| 44 |
Tuning the photovoltaic parameters of spiro[fluorenexanthene]-diol (SFX-OH)-based crosslinked donor materials for efficient organic solar cells
|
Gul, Shehla
|
|
|
1214 |
C |
p.
|
artikel
|
| 45 |
Unravelling the adsorption performance of BN, AlN, GaN and InN 2D nanosheets towards the ciclopirox, 5-fluorouracil and nitrosourea for anticancer drug delivery motive: A DFT-D with QTAIM, PCM and COSMO investigations
|
Ahmed, Tanvir
|
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|
1214 |
C |
p.
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artikel
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