| nr |
titel |
auteur |
tijdschrift |
jaar |
jaarg. |
afl. |
pagina('s) |
type |
| 1 |
Application of B3O3 monolayer as an electrical sensor for detection of formaldehyde gas: A DFT study
|
Kadhim, Mustafa M.
|
|
|
1219 |
C |
p.
|
artikel
|
| 2 |
Applying the Born-Mayer model to describe the physicochemical properties of FLiNaK ternary melt
|
Zakiryanov, D.O.
|
|
|
1219 |
C |
p.
|
artikel
|
| 3 |
Atoms in molecules theory, electrostatic potential surface and frontier molecular orbital analyses on water multimers and pyridine – Water hydrogen bonded complexes
|
Sangeetha, T.
|
|
|
1219 |
C |
p.
|
artikel
|
| 4 |
Chemical fixation of CO2 with epoxides catalyzed by DBO as activator for the LiI promoted system: A theoretical study
|
Derjew, Worku
|
|
|
1219 |
C |
p.
|
artikel
|
| 5 |
Choloromethane and bromomethane adsorption studies on hex-star phosphorene nanoribbon – A DFT insight
|
Jyothi, M.S.
|
|
|
1219 |
C |
p.
|
artikel
|
| 6 |
DFT study about capturing of toxic sulfur gases over cyclic tetrapyrrole
|
Sadia, Haleema
|
|
|
1219 |
C |
p.
|
artikel
|
| 7 |
Editorial Board
|
|
|
|
1219 |
C |
p.
|
artikel
|
| 8 |
Effect of neutron irradiation on structure and decomposition of α-RDX: A ReaxFF molecular dynamics study
|
Feng, Shiquan
|
|
|
1219 |
C |
p.
|
artikel
|
| 9 |
Efficiency of C = Se as hydrogen bond acceptor in controlling regioselective amination of 5,7-dinitroquinazoline-4-selenone: Quantum mechanical, AIM and docking analysis by density functional method
|
Amanjot,
|
|
|
1219 |
C |
p.
|
artikel
|
| 10 |
Evaluation of the role perfect and defect boron nitride monolayer in calcium ion batteries as a anode
|
Hadi, Mohammed Abdul
|
|
|
1219 |
C |
p.
|
artikel
|
| 11 |
Exploring the mechanism of compromised thermostability of aromatic l-amino acid decarboxylase from Bacillus atrophaeus through comparative molecular dynamics simulations
|
Zhang, Heng
|
|
|
1219 |
C |
p.
|
artikel
|
| 12 |
First-principles calculations to investigate structural stability, half-metallic behavior, thermophysical and thermoelectric properties of Co2YAl (Y = Mo, Tc) full Heusler compounds
|
Kumar, Ashwani
|
|
|
1219 |
C |
p.
|
artikel
|
| 13 |
Improving the DFT computational accuracy for CO activation on Fe surfaces by Bayesian error estimation functional with van der Waals correlation
|
Wu, Zhichao
|
|
|
1219 |
C |
p.
|
artikel
|
| 14 |
Quantum chemistry of cocaine and its isomers II: Spectroscopy
|
Ben Amara, Safa
|
|
|
1219 |
C |
p.
|
artikel
|
| 15 |
The dependence of EPR g-factors on the local structure for tetragonal Nd3+ and Er3+ centers in CaF2 crystals
|
Chai, Rui-Peng
|
|
|
1219 |
C |
p.
|
artikel
|
| 16 |
Theoretical study of hydrogen bond interactions of methanesulfonic acid with eugenol/methyleugenol
|
Shen, Yue
|
|
|
1219 |
C |
p.
|
artikel
|
| 17 |
Theoretical study on atmospheric gaseous reactions of glyoxal with sulfuric acid and ammonia
|
Lin, Xin
|
|
|
1219 |
C |
p.
|
artikel
|
| 18 |
The scavenging mechanism of aminopyrines towards hydroxyl radical: A computational mechanistic and kinetics investigation
|
Kaur, Chhinderpal
|
|
|
1219 |
C |
p.
|
artikel
|
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