| nr |
titel |
auteur |
tijdschrift |
jaar |
jaarg. |
afl. |
pagina('s) |
type |
| 1 |
Ab initio calculations on the ground and excited electronic states of AsI molecule including spin-orbit coupling
|
Xiao, Huagang
|
|
|
1197 |
C |
p.
|
artikel
|
| 2 |
Ab initio study of the second positive system of N2 at high temperature
|
Ni, Chao
|
|
|
1197 |
C |
p.
|
artikel
|
| 3 |
Adsorption and separation of hexane isomers in metal-organic frameworks (MOFs): A computational study
|
Dong, Xiuqin
|
|
|
1197 |
C |
p.
|
artikel
|
| 4 |
Analyzing the interaction energy between dopaminergic agents and DRD2: Is there any difference between risperidone (antagonist), aripiprazole (partial agonist) and pramipexole (agonist)?
|
Goode-Romero, Guillermo
|
|
|
1197 |
C |
p.
|
artikel
|
| 5 |
A new CBD-CC-E spectral similarity scale for optimizing computer-simulated UV–vis spectra
|
de Araujo, Luis O.
|
|
|
1197 |
C |
p.
|
artikel
|
| 6 |
Antiferromagnetic semiconductor in porous boron nitride ( B 6 N 6 ) sheet: First-principles investigation
|
Abdullahi, Yusuf Zuntu
|
|
|
1197 |
C |
p.
|
artikel
|
| 7 |
A theoretical study of poly(p-phenylenes) and their cyclodextrin-based insulated molecular wires
|
Henrique S. Paulino, Paulo
|
|
|
1197 |
C |
p.
|
artikel
|
| 8 |
Atmospheric oxidation chemistry of hexafluoroisobutylene initiated by OH radical: Kinetics and mechanism
|
Liu, Yan
|
|
|
1197 |
C |
p.
|
artikel
|
| 9 |
Computational studies on the Carboni-Lindsey reaction
|
Klingler, Simon
|
|
|
1197 |
C |
p.
|
artikel
|
| 10 |
Designing of small molecule non-fullerene acceptors with cyanobenzene core for photovoltaic application
|
Saleem, Rabia
|
|
|
1197 |
C |
p.
|
artikel
|
| 11 |
Editorial Board
|
|
|
|
1197 |
C |
p.
|
artikel
|
| 12 |
Expression of concern on: M. Emin Cinar, Thermal reaction of 1,8-diketone: A computational study, Computational and theoretical Chemistry 1170 (2019) 112641, https://doi.org/10.1016/j.comptc.2019.112641
|
Springborg, Michael
|
|
|
1197 |
C |
p.
|
artikel
|
| 13 |
First-principles study of the adsorption of chlormethine anticancer drug on C24, B12N12 and B12C6N6 nanocages
|
Rakib Hossain, Md.
|
|
|
1197 |
C |
p.
|
artikel
|
| 14 |
Graph entropies of porous graphene using topological indices
|
Shanmukha, M.C.
|
|
|
1197 |
C |
p.
|
artikel
|
| 15 |
Improvement of Mo-doping on sulfur-poisoning of Ni catalyst: Activity and selectivity to CO methanation
|
Zhi, Cuimei
|
|
|
1197 |
C |
p.
|
artikel
|
| 16 |
Local potential energy density model (LPE): Applications and limitations to quantify intra/intermolecular interactions
|
Firme, Caio L.
|
|
|
1197 |
C |
p.
|
artikel
|
| 17 |
Molecular machine based on Rotaxane@Tricyclic antidepressant carrier: Theoretical molecular dynamic simulation
|
Razavi, Razieh
|
|
|
1197 |
C |
p.
|
artikel
|
| 18 |
Optoelectronic properties of the newly designed 1,3,5-triazine derivatives with isatin, chalcone and acridone moieties
|
Armaković, Sanja J.
|
|
|
1197 |
C |
p.
|
artikel
|
| 19 |
Revealing new non-covalent interactions in polymorphs and hydrates of Acyclovir: Hirshfeld surface analysis, NCI plots and energetic calculations
|
Piña, Juan J.
|
|
|
1197 |
C |
p.
|
artikel
|
| 20 |
Sensing properties of Al- and Si-doped HBC nanostructures toward Gamma-butyrolactone drug: A density functional theory study
|
Hassanpour, Akbar
|
|
|
1197 |
C |
p.
|
artikel
|
| 21 |
Structuring of molecules of water and hydroxonium ion in the cucurbit[7]uril portal. Theoretical study of structure, electronic properties and energy
|
Borisov, Yurii A.
|
|
|
1197 |
C |
p.
|
artikel
|
| 22 |
Synthesis in combination with Biological and Computational evaluations of selenium-N-Heterocyclic Carbene compounds
|
Iqbal, Nida
|
|
|
1197 |
C |
p.
|
artikel
|
| 23 |
The effects of substituents on the reductive elimination of difluoromethylated hydrazones from small bite-angle PdII molecular catalyst: A DFT study
|
Dawoud Bani-Yaseen, Abdulilah
|
|
|
1197 |
C |
p.
|
artikel
|
| 24 |
Theoretical characterization of photoactive molecular systems based on BODIPY-derivatives for the design of organic solar cells
|
Madrid-Úsuga, Duvalier
|
|
|
1197 |
C |
p.
|
artikel
|
| 25 |
Theoretical studies of group 10 metal gallylene complexes [TM(CO)3(GaX)]
|
Paularokiadoss, Francisxavier
|
|
|
1197 |
C |
p.
|
artikel
|
| 26 |
The reaction of dimethyl sulfide with the Criegee intermediates CH2OO and (CH3)2COO: Theoretical investigations
|
Sajadi, Ghazal Sadat
|
|
|
1197 |
C |
p.
|
artikel
|
| 27 |
The standard thermochemical properties of the p-Benzylphenol and Dimethyl phthalate, and their temperature dependencies
|
Poskrebyshev, Gregory A.
|
|
|
1197 |
C |
p.
|
artikel
|
| 28 |
The vibronic absorption spectra and electronic states of proflavine in aqueous solution
|
Kostjukova, Lyudmila O.
|
|
|
1197 |
C |
p.
|
artikel
|
| 29 |
Transport properties of Na-decorated borophene under CO/CO2 adsorption
|
Arefi, Vali
|
|
|
1197 |
C |
p.
|
artikel
|
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