| nr |
titel |
auteur |
tijdschrift |
jaar |
jaarg. |
afl. |
pagina('s) |
type |
| 1 |
Accurate binding energies of ammonia clusters and benchmarking of hybrid DFT functionals
|
Malloum, Alhadji
|
|
|
1200 |
C |
p.
|
artikel
|
| 2 |
Adsorption behavior of cisplatin anticancer drug on the pristine, Al- and Ga-doped BN nanosheets: A comparative DFT study
|
Piya, Afiya Akter
|
|
|
1200 |
C |
p.
|
artikel
|
| 3 |
Analysis of single and multi-wall carbon nanotubes (SWCNT/MWCNT) in the flow of Maxwell nanofluid with the impact of magnetic dipole
|
Kumar, Varun
|
|
|
1200 |
C |
p.
|
artikel
|
| 4 |
Catalytic properties of nano-brass clusters: A density functional theory study
|
Liu, Qiman
|
|
|
1200 |
C |
p.
|
artikel
|
| 5 |
Computational studies of cis– and trans–isomer preferences of low-spin d 6 [M(DABF)2A2]+ and [M(CO)4A2]+ complexes (M = Co, Rh, Ir; A = anionic ligand): spectator ligand π-backbonding and DFT exchange
|
Bacchi, Samantha M.
|
|
|
1200 |
C |
p.
|
artikel
|
| 6 |
Designing of benzodithiophene acridine based Donor materials with favorable photovoltaic parameters for efficient organic solar cell
|
ul Ain, Qurat
|
|
|
1200 |
C |
p.
|
artikel
|
| 7 |
Editorial Board
|
|
|
|
1200 |
C |
p.
|
artikel
|
| 8 |
Effect of boron and nitrogen doping on mechanical and electronic properties of graphane under uni-axial strain conditions: A DFT study
|
Kumar, Ravi
|
|
|
1200 |
C |
p.
|
artikel
|
| 9 |
Entropy optimized Darcy-Forchheimer flow of Reiner-Philippoff fluid with chemical reaction
|
Xiong, Pei-Ying
|
|
|
1200 |
C |
p.
|
artikel
|
| 10 |
Exactly solvable double-well potential in Schrödinger equation for inversion mode of phosphine molecule
|
Sitnitsky, A.E.
|
|
|
1200 |
C |
p.
|
artikel
|
| 11 |
Experimental and DFT study of UV–vis absorption spectra of azobenzene containing ester groups
|
Zhao, Jianqiang
|
|
|
1200 |
C |
p.
|
artikel
|
| 12 |
Identification of reaction path for the synthesis of polyoxymethylene dimethyl ethers from methanol and paraformaldehyde catalyzed by Al-MCM-41 zeolite
|
Li, Guobin
|
|
|
1200 |
C |
p.
|
artikel
|
| 13 |
Influence of thermo-diffusion and dissipation thermo on the characteristics of optimized mixed convective radiative laminar flow with chemical reaction
|
Li, Yun-Xiang
|
|
|
1200 |
C |
p.
|
artikel
|
| 14 |
On the intrinsic symmetries and parameterization of fullerenes
|
Li, Shaoqing
|
|
|
1200 |
C |
p.
|
artikel
|
| 15 |
On the structure of the lowest spin states of L i 13 + . Hybrid DFT vs. benchmark CASSCF-CASPT2 studies
|
Alanís-Manzano, Emiliano Isaías
|
|
|
1200 |
C |
p.
|
artikel
|
| 16 |
Prediction of procarbazine adsorption on the hydroxyethyl cellulose: A density functional theory study
|
Heidarian, Sara
|
|
|
1200 |
C |
p.
|
artikel
|
| 17 |
Shermo: A general code for calculating molecular thermochemistry properties
|
Lu, Tian
|
|
|
1200 |
C |
p.
|
artikel
|
| 18 |
Simulation of pyrolysis of crosslinked epoxy resin using ReaxFF molecular dynamics
|
Li, Guo
|
|
|
1200 |
C |
p.
|
artikel
|
| 19 |
Structural stability and thermoelectric properties of new discovered half-Heusler KLaX (X = C, Si, Ge, and Sn) compounds
|
Cherchab, Youcef
|
|
|
1200 |
C |
p.
|
artikel
|
| 20 |
The application of graphyne and its boron nitride analogue in Li-ion batteries
|
Ghiasi, Reza
|
|
|
1200 |
C |
p.
|
artikel
|
| 21 |
Theoretical investigation of chemical functionalization BxCyNz (x = z = 1, y = 2) nanotube with pralines amino acid
|
Xu, Xiaoqing
|
|
|
1200 |
C |
p.
|
artikel
|
| 22 |
Theoretical study of hydrogen abstraction from quadricyclane by small radicals
|
Kong, Wen-Hui
|
|
|
1200 |
C |
p.
|
artikel
|
| 23 |
Theoretical study of mixed-halide influence on the stability and electronic properties of CsCd(Cl/Br)3
|
Liu, Diwen
|
|
|
1200 |
C |
p.
|
artikel
|
| 24 |
Theoretical study of the formation process of HLCT state in multiple donor–acceptor molecular systems
|
Li, Chang
|
|
|
1200 |
C |
p.
|
artikel
|
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