| nr |
titel |
auteur |
tijdschrift |
jaar |
jaarg. |
afl. |
pagina('s) |
type |
| 1 |
A comparative study of the structural, electronic, vibrational, dielectric and elastic properties of the two phases CaAgBi through first-principles calculations
|
Xu, Wen-Xuan
|
|
|
555 |
C |
p.
|
artikel
|
| 2 |
Adsorption and decomposition of H 2 S on C 2 N sheet with embedded manganese atom: First-principles calculations
|
Zuntu Abdullahi, Yusuf
|
|
|
555 |
C |
p.
|
artikel
|
| 3 |
Alkali-free synthesis of hexagonal star-like Fe-ethylene glycol (Fe-EG) complex and subsequently decomposition to α-Fe2O3 and Fe3O4/α-Fe/C composites
|
Ni, Jia
|
|
|
555 |
C |
p.
|
artikel
|
| 4 |
Analytical treatment of the structure for systems interacting via core-softened potentials
|
Bretonnet, Jean-Louis
|
|
|
555 |
C |
p.
|
artikel
|
| 5 |
An interpretable hybrid Machine learning prediction of dielectric constant of alkali halide crystals
|
Deng, Jiandong
|
|
|
555 |
C |
p.
|
artikel
|
| 6 |
A novel ligand swing-mediated active site coordination change of human apurinic/apyrimidinic endonuclease 1: A potential cytotoxic mechanism of nickel ion in the base excision repair
|
Wu, Zhixiang
|
|
|
555 |
C |
p.
|
artikel
|
| 7 |
A theoretical study of the mono-substituent effect of superhalogens on the geometric structure, electronic properties, and hydrolysis of cisplatin
|
Cheng, Xin
|
|
|
555 |
C |
p.
|
artikel
|
| 8 |
Contents continued
|
|
|
|
555 |
C |
p.
|
artikel
|
| 9 |
Defect modulated electronic structure and magnetism in the 1T′ phase of Janus MoSSe
|
Li, Jia-Wen
|
|
|
555 |
C |
p.
|
artikel
|
| 10 |
Editorial Board
|
|
|
|
555 |
C |
p.
|
artikel
|
| 11 |
Effect of single and double methylation on the position of the π ∗ shape resonance of formamide and acetamide
|
Silva, Murilo O.
|
|
|
555 |
C |
p.
|
artikel
|
| 12 |
Effects of van der Waals interaction on the adsorption of H2 on MoS2 monolayers and nanoribbons
|
Bertel, R.
|
|
|
555 |
C |
p.
|
artikel
|
| 13 |
First-principles calculations of molecular adsorption on the surface of two-dimensional BCOH
|
Cai, Xing Hong
|
|
|
555 |
C |
p.
|
artikel
|
| 14 |
Graphical abstract TOC
|
|
|
|
555 |
C |
p.
|
artikel
|
| 15 |
Graphical abstract TOC
|
|
|
|
555 |
C |
p.
|
artikel
|
| 16 |
Investigation of [CHCl3-CH3OH] complex using matrix-isolation IR spectroscopy and quantum chemical calculation: Evidence of hydrogen- and halogen-bonding interaction
|
Pal, Dhritabrata
|
|
|
555 |
C |
p.
|
artikel
|
| 17 |
Manipulating the dynamics of a Fermi resonance with light. A direct optimal control theory approach
|
Ramos Ramos, Alejandro R.
|
|
|
555 |
C |
p.
|
artikel
|
| 18 |
Phase transition in an 1D interacting dimers: An exact and simulational study
|
Ferreira, L.S.
|
|
|
555 |
C |
p.
|
artikel
|
| 19 |
Reactions of OH and OD radicals with ethanethiol and diethylsulfide: Branching ratio and vibrational energy disposal for the product water molecules
|
Butkovskaya, Nadezhda I.
|
|
|
555 |
C |
p.
|
artikel
|
| 20 |
Spectroscopic and molecular docking approach of the interaction of vitamins with human serum transferrin
|
Cazacu, Nicoleta
|
|
|
555 |
C |
p.
|
artikel
|
| 21 |
Spin-orbit coupling effect on pressure-induced phase transitions, magnetic, and electronic properties in YFeO3: A first-principles study
|
Xing, Zhang-Yao
|
|
|
555 |
C |
p.
|
artikel
|
| 22 |
Structure of PtRu/Ru(0 0 0 1) and AgPd/Pd(1 1 1) surface alloys: A kinetic Monte Carlo study
|
Mahlberg, David
|
|
|
555 |
C |
p.
|
artikel
|
| 23 |
TD-carbon: A new face-centered cubic carbon allotrope
|
Cao, Yu
|
|
|
555 |
C |
p.
|
artikel
|
| 24 |
The effects and mechanism of the magnetic field on the hydrogen abstraction reaction of benzophenone and isopropanol
|
Dai, Ning
|
|
|
555 |
C |
p.
|
artikel
|
| 25 |
The multi-configurational time-dependent Hartree approach in optimized second quantization: Thermal ensembles and statistical sampling
|
Weike, Thomas
|
|
|
555 |
C |
p.
|
artikel
|
| 26 |
Thermophysical properties of helium and hydrogen mixtures under high pressure predicted by ab-initio calculations: Implications for Saturn and Jupiter planets
|
Zidane, Mustapha
|
|
|
555 |
C |
p.
|
artikel
|
| 27 |
Tuning the electronic and optical properties of two-dimensional hydrogenated c-BN nanosheets by Be and C dopants and vacancy defects
|
Li, Jia
|
|
|
555 |
C |
p.
|
artikel
|
| 28 |
Unraveling local structure of molten salt KF-KCl-KI via molecular dynamics simulation
|
Galashev, Alexander Y.
|
|
|
555 |
C |
p.
|
artikel
|
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