| nr |
titel |
auteur |
tijdschrift |
jaar |
jaarg. |
afl. |
pagina('s) |
type |
| 1 |
Adsorption mechanism of CO2 on the single atom doped or promoted Li4SiO4(010) surface from first principles
|
Zhang, Chen
|
|
|
1205 |
C |
p.
|
artikel
|
| 2 |
An effective strategy for tuning nonlinear optical response of N-atom functionalized corannulene by alkali metals doping: First theoretical insight
|
Nazir, Rabia
|
|
|
1205 |
C |
p.
|
artikel
|
| 3 |
Applying transfer learning with convolutional neural networks to identify novel electrolytes for metal air batteries
|
Yan, Alfred
|
|
|
1205 |
C |
p.
|
artikel
|
| 4 |
Breaking the chiral mirror of alanine with dipole moment and oriented electric field: Violations of parity degeneracy and a possible answer to nature’s homochirality
|
Sitha, Sanyasi
|
|
|
1205 |
C |
p.
|
artikel
|
| 5 |
Correlation between bonding, philicity and substituent effects in cyclopropenylidenes
|
Muhasina, Puthan Veetil
|
|
|
1205 |
C |
p.
|
artikel
|
| 6 |
Coverage-dependent adsorption of nitrous oxide (N2O) on perfect and defective Cu(001) surfaces: A DFT investigation with and without van der Walls forces
|
Moussounda Mba, G.M.
|
|
|
1205 |
C |
p.
|
artikel
|
| 7 |
Deciphering the role of end-capped acceptor units for amplifying the photovoltaic properties of donor materials for high-performance organic solar cell applications
|
Siddique, Sabir Ali
|
|
|
1205 |
C |
p.
|
artikel
|
| 8 |
Density functional studies on the conversion of hydrogen cyanide to vinyl isocyanide using carbon-supported platinum catalysts
|
Gangwar, Peaush
|
|
|
1205 |
C |
p.
|
artikel
|
| 9 |
Density functional theory based HSE06 calculations to probe the effects of defect on electronic properties of monolayer TMDCs
|
Pawar, Ravinder
|
|
|
1205 |
C |
p.
|
artikel
|
| 10 |
Density functional theory study on the adsorption and decomposition of CO on Ni- and Pt-Au(111) bimetallic surfaces
|
Xue, Mei
|
|
|
1205 |
C |
p.
|
artikel
|
| 11 |
Detection of SF6 decomposition components by pristine and Cr-doped GaN based on the first-principles theory
|
Zhang, Xiaoxing
|
|
|
1205 |
C |
p.
|
artikel
|
| 12 |
Editorial Board
|
|
|
|
1205 |
C |
p.
|
artikel
|
| 13 |
Effect of multiple & cooperative intramolecular hydrogen bonding on polyhydroxylated thiopyrans acidities: Detailed view from AIM & NBO analyses
|
Jebeli Javan, Marjan
|
|
|
1205 |
C |
p.
|
artikel
|
| 14 |
Fragmentation of two dimethylaluminum peroxy radical isomers formed by the hypergolic reaction of trimethyl aluminum with O2
|
Nguyen, Trong-Nghia
|
|
|
1205 |
C |
p.
|
artikel
|
| 15 |
Functionalized metallic carbon nanotube arrays for gas phase explosives detection
|
Doshi, Manasi
|
|
|
1205 |
C |
p.
|
artikel
|
| 16 |
Hirshfeld surfaces analysis and DFT study of the structure and IR spectrum of N-ethyl-2-amino-1-(4-chlorophenyl)propan-1-one (4-CEC) hydrochloride
|
Minaeva, Valentina A.
|
|
|
1205 |
C |
p.
|
artikel
|
| 17 |
Insights into the oxidation mechanism of millerite exposed to O2 and H2O using DFT study
|
Xiong, Xiaolu
|
|
|
1205 |
C |
p.
|
artikel
|
| 18 |
Interaction studies of tuberculosis biomarker vapours on novel beta arsenene sheets – A DFT insight
|
Nagarajan, V.
|
|
|
1205 |
C |
p.
|
artikel
|
| 19 |
IZrP: Two-dimensional narrow band gap semiconductor with high Stability, anisotropic electronic properties and high carrier mobility
|
Zhang, Cheng-gong
|
|
|
1205 |
C |
p.
|
artikel
|
| 20 |
Large relativistic effects in 119Sn NMR parameters: A case study of complex anions [Cp*M(SnCl3)nCl3−n]−, where M = Rh, Ir; n = 1, 2, 3
|
Mirzaeva, I.V.
|
|
|
1205 |
C |
p.
|
artikel
|
| 21 |
Molecular structure, electronic properties and stability of carbon-coated M13@C60 (M = Cu,Ag,Pt) nanoclusters
|
Du, Yue
|
|
|
1205 |
C |
p.
|
artikel
|
| 22 |
On the chemical bond complexity of the H 2 + in 1-D: The ground-state avoided crossing
|
López-Castillo, Alejandro
|
|
|
1205 |
C |
p.
|
artikel
|
| 23 |
Tetrel bonding in the realm of transition states favors silicon over Carbon: Role of water as a tetrel spectator in the formation of silaformamide
|
Sitha, Sanyasi
|
|
|
1205 |
C |
p.
|
artikel
|
| 24 |
The influence of transition metal (Mn, Fe, Co, Cu)doping on the electronic and vibrational properties of indium nitride nanocage: A DFT study
|
Das, Amarjyoti
|
|
|
1205 |
C |
p.
|
artikel
|
| 25 |
Theoretical investigation of energetic performance and impact sensitivities of nitro and trinitromethyl substituted ozonides of ethylene and cyclopentene
|
Fasila, P.M.
|
|
|
1205 |
C |
p.
|
artikel
|
| 26 |
The structural, electronic and optical properties of all-inorganic CsPb1− x Sn x Br3 perovskite: A theoretical study
|
Liu, Diwen
|
|
|
1205 |
C |
p.
|
artikel
|
| 27 |
Utilization of asymmetrical electron transport as strategy for modelling and design of efficient single molecule diodes: A DFT investigation
|
Kargeti, Ankit
|
|
|
1205 |
C |
p.
|
artikel
|
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