| nr |
titel |
auteur |
tijdschrift |
jaar |
jaarg. |
afl. |
pagina('s) |
type |
| 1 |
A DFT study on modification mechanism of (N,S) interstitial co-doped rutile TiO2
|
Chen, Hao
|
|
|
695 |
C |
p. 8-18
|
artikel
|
| 2 |
Adsorption behavior of NH3 and NO2 molecules on stanene and stanane nanosheets – A density functional theory study
|
Nagarajan, V.
|
|
|
695 |
C |
p. 162-169
|
artikel
|
| 3 |
A facile one-pot solvothermal method for synthesis of magnetically recoverable Pd-Fe3O4 hybrid nanocatalysts for the Mizoroki–Heck reaction
|
Zhen, Fangchen
|
|
|
695 |
C |
p. 183-189
|
artikel
|
| 4 |
A one-step in-situ assembly strategy to construct PEG@MOG-100-Fe shape-stabilized composite phase change material with enhanced storage capacity for thermal energy storage
|
Wang, Junyong
|
|
|
695 |
C |
p. 99-106
|
artikel
|
| 5 |
A spin exchange model for singlet fission
|
Yago, Tomoaki
|
|
|
695 |
C |
p. 240-244
|
artikel
|
| 6 |
Calculating free energy profiles using entropy as a reaction coordinate: Application to water nucleation
|
Desgranges, Caroline
|
|
|
695 |
C |
p. 194-199
|
artikel
|
| 7 |
Comparison of molecular mechanics-Poisson-Boltzmann surface area (MM-PBSA) and molecular mechanics-three-dimensional reference interaction site model (MM-3D-RISM) method to calculate the binding free energy of protein-ligand complexes: Effect of metal ion and advance statistical test
|
Pandey, Preeti
|
|
|
695 |
C |
p. 69-78
|
artikel
|
| 8 |
Conformational control of cofactors in nature: The effect of methoxy group orientation on the electronic structure of ubisemiquinone
|
De Almeida, Wagner B.
|
|
|
695 |
C |
p. 158-161
|
artikel
|
| 9 |
Cu-modified carbon spheres/reduced graphene oxide as a high sensitivity of gas sensor for NO2 detection at room temperature
|
Su, Zhibin
|
|
|
695 |
C |
p. 153-157
|
artikel
|
| 10 |
Cyclic water-trimer encapsulation into D 2 (22)- C 84 fullerene
|
Slanina, Zdeněk
|
|
|
695 |
C |
p. 245-248
|
artikel
|
| 11 |
Density functional theoretical analysis with experimental, invitro bioactivity and molecular docking investigations on the pesticide Albendazole
|
Divya, P.
|
|
|
695 |
C |
p. 1-7
|
artikel
|
| 12 |
Density functional theory study of inter-layer coupling in bulk tin selenide
|
Song, Hong-Yue
|
|
|
695 |
C |
p. 200-204
|
artikel
|
| 13 |
Determination of effective atomic number of composite materials using backscattered gamma photons – A novel method
|
Hosamani, M.M.
|
|
|
695 |
C |
p. 94-98
|
artikel
|
| 14 |
Determination of molar enthalpy of sublimation in case of orotic acid as obtained from experimental and computational data
|
Marochkin, Ilya I.
|
|
|
695 |
C |
p. 107-111
|
artikel
|
| 15 |
DFT study of cyanide oxidation on surface of Ge-embedded carbon nanotube
|
Gao, Wei
|
|
|
695 |
C |
p. 44-50
|
artikel
|
| 16 |
Dihedral angle control to improve the charge transport properties of conjugated polymers in organic field effect transistors
|
Dharmapurikar, Satej S.
|
|
|
695 |
C |
p. 51-58
|
artikel
|
| 17 |
Dynamic evolution of aluminum nanoparticle impacted by RDX slab
|
Wang, Ning
|
|
|
695 |
C |
p. 79-86
|
artikel
|
| 18 |
Editorial Board
|
|
|
|
695 |
C |
p. ii
|
artikel
|
| 19 |
Electrodynamical forbiddance of a strong quadrupole light-molecule interaction in fullerene C 60 and its withdrawal in fullerene C 70
|
Chelibanov, V.P.
|
|
|
695 |
C |
p. 235-239
|
artikel
|
| 20 |
Electron tunneling in nanoscale electrodes for battery applications
|
Yamada, Hidenori
|
|
|
695 |
C |
p. 24-27
|
artikel
|
| 21 |
First principles density functional theory study of Pb doped α-MnO2 catalytic materials
|
Song, Zilin
|
|
|
695 |
C |
p. 216-221
|
artikel
|
| 22 |
Formation of reactive oxygen by N2O decomposition over binuclear cationic sites of Fe-ferrierite zeolite: Periodic DFT + U study
|
Avdeev, Vasilii I.
|
|
|
695 |
C |
p. 222-227
|
artikel
|
| 23 |
Global and local approaches to population analysis: Bonding patterns in superheavy element compounds
|
Oleynichenko, Alexander
|
|
|
695 |
C |
p. 63-68
|
artikel
|
| 24 |
Graphical abstract TOC
|
|
|
|
695 |
C |
p. IBC
|
artikel
|
| 25 |
Graphical abstract TOC
|
|
|
|
695 |
C |
p. OBC
|
artikel
|
| 26 |
Graphical Abstract TOC
|
|
|
|
695 |
C |
p. III-X
|
artikel
|
| 27 |
Mechanical properties and strengthening mechanism of epoxy resin reinforced with nano-SiO2 particles and multi-walled carbon nanotubes
|
Xiao, Chufan
|
|
|
695 |
C |
p. 34-43
|
artikel
|
| 28 |
Molecular dynamics simulation of wetting and evaporation characteristics for sessile nanofluid nanodroplets
|
Qiang, Weili
|
|
|
695 |
C |
p. 112-118
|
artikel
|
| 29 |
NO reduction by CO molecule over Si-doped boron nitride nanosheet: A dispersion-corrected DFT study
|
Esrafili, Mehdi D.
|
|
|
695 |
C |
p. 131-137
|
artikel
|
| 30 |
Photo-physics study of a styrylquinoline as inhibitor of Pim-1 kinase: Solvent and concentration effects
|
Lamhasni, Taibi
|
|
|
695 |
C |
p. 59-62
|
artikel
|
| 31 |
Possible scenarios for SiS formation in the interstellar medium: Electronic structure calculations of the potential energy surfaces for the reactions of the SiH radical with atomic sulphur and S2
|
Rosi, Marzio
|
|
|
695 |
C |
p. 87-93
|
artikel
|
| 32 |
Potential energy surfaces of the low-lying electronic states of the Li + LiCs system
|
Jasik, P.
|
|
|
695 |
C |
p. 119-124
|
artikel
|
| 33 |
Reduction of nitrogen oxides (NO x ) by superalkalis
|
Srivastava, Ambrish Kumar
|
|
|
695 |
C |
p. 205-210
|
artikel
|
| 34 |
Sb doping of VLS synthesized SnO2 nanowires probed by Raman and XPS spectroscopy
|
Costa, I.M.
|
|
|
695 |
C |
p. 125-130
|
artikel
|
| 35 |
Silicene catalyzed reduction of nitrobenzene to aniline: A mechanistic study
|
Morrissey, Christopher
|
|
|
695 |
C |
p. 228-234
|
artikel
|
| 36 |
Study of structural and magnetic properties of cobalt ferrite (CoFe2O4) nanostructures
|
Senthil, V.P.
|
|
|
695 |
C |
p. 19-23
|
artikel
|
| 37 |
Study of structural morphologies of thermoresponsive diblock AB and triblock BAB copolymers (A = poly(N-isopropylacrylamide), B = polystyrene)
|
Rodríguez-Hidalgo, María del Rosario
|
|
|
695 |
C |
p. 170-175
|
artikel
|
| 38 |
Systematic variation of Fock exchange in hybrid functionals: Effect on the structural, electronic and energetic properties of VO2
|
Bredow, Thomas
|
|
|
695 |
C |
p. 28-33
|
artikel
|
| 39 |
Theoretical investigation of calcium-decorated β12 boron sheet for hydrogen storage
|
Tang, Xiao
|
|
|
695 |
C |
p. 211-215
|
artikel
|
| 40 |
Thermodynamical transcription of density functional theory with minimum Fisher information
|
Nagy, Á.
|
|
|
695 |
C |
p. 149-152
|
artikel
|
| 41 |
Trivial constraints on orbital-free kinetic energy density functionals
|
Luo, Kai
|
|
|
695 |
C |
p. 190-193
|
artikel
|
| 42 |
Tuning electronic properties in graphene quantum dots by chemical functionalization: Density functional theory calculations
|
Abdelsalam, Hazem
|
|
|
695 |
C |
p. 138-148
|
artikel
|
| 43 |
Vibronic singlet and triplet steady-state interplay emissions in phenazine-based 1,2,3-triazole films
|
Costa, Bárbara B.A.
|
|
|
695 |
C |
p. 176-182
|
artikel
|
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