| nr |
titel |
auteur |
tijdschrift |
jaar |
jaarg. |
afl. |
pagina('s) |
type |
| 1 |
A computational investigation of twelve phenylurea herbicides including photoexcitation and structural relaxation
|
Vang, Feiling
|
|
|
1233 |
C |
p.
|
artikel
|
| 2 |
A computational mechanistic study of gold-catalyzed intermolecular alkene difunctionalization/cross-coupling reactions
|
Xing, Yang-Yang
|
|
|
1233 |
C |
p.
|
artikel
|
| 3 |
A quantum chemical investigation of the interaction of perfluoropropionic acid with monoethanolamine and sulfuric acid in the atmosphere
|
Medeiros, Flávio Soares
|
|
|
1233 |
C |
p.
|
artikel
|
| 4 |
A state-of-the-art theoretical method for estimating ultrasonic velocity in ionic liquid mixtures: An extension of McAllister's interaction model
|
Sirohi, Archana
|
|
|
1233 |
C |
p.
|
artikel
|
| 5 |
A theoretical prediction of 2D covalent organic frameworks constructed by B-heterocyclic carbenes
|
Li, Huijuan
|
|
|
1233 |
C |
p.
|
artikel
|
| 6 |
Boron and oxygen decorated Zn-doped aluminum/boron nitride and graphene/boron nitride heterostructures for the adsorption of phosgene gas: Density functional theory outlook
|
Adalikwu, Stephen A.
|
|
|
1233 |
C |
p.
|
artikel
|
| 7 |
Chemical reactivity and regioselectivity investigation for the formation of 3,5-disubstituted isoxazole via cycloaddition [2 + 3] and antitrypanosomal activity prediction
|
Abdessadak, Oumayma
|
|
|
1233 |
C |
p.
|
artikel
|
| 8 |
Decoding dominant interaction patterns in halogenated dimers: A journey from halogen bonding to Van der Waals interactions
|
Liu, Fang
|
|
|
1233 |
C |
p.
|
artikel
|
| 9 |
DFT calculations, molecular docking, binding free energy analysis and cytotoxicity assay of 7,7-dimethylaporphine alkaloids with methylenedioxy ring in positions 1 and 2
|
Branches, Adjane Dalvana S.
|
|
|
1233 |
C |
p.
|
artikel
|
| 10 |
Discovery of biomimetic iron-catalyzed mechanism for CH amination of alkylamine compounds and mechanism-guided design
|
Dong, Lu
|
|
|
1233 |
C |
p.
|
artikel
|
| 11 |
Dopamine adsorption on OH-functionalized metal phthalocyanines [MPc] (M = Mg, Co) in gas and solvent (water, ethanol) medium: A DFT study
|
Sangeetha, Thekkayil
|
|
|
1233 |
C |
p.
|
artikel
|
| 12 |
Editorial Board
|
|
|
|
1233 |
C |
p.
|
artikel
|
| 13 |
Exploring elastic anisotropies, mechanical, thermodynamic, optical properties and structural stability of the new possible 312 MAX phases Hf 3 Ge X 2 ( X = C, N and B). Ab-initio study
|
Rougab, Mourad
|
|
|
1233 |
C |
p.
|
artikel
|
| 14 |
Exploring High-Performance All-Inorganic perovskite materials for Next-Generation photovoltaic Applications: A theoretical study on Cs2TlBiX6 (X = Cl, Br, I)
|
Qi, Fangfang
|
|
|
1233 |
C |
p.
|
artikel
|
| 15 |
Haeckelite mediated reduction of CO2 by molecular hydrogen. A DFT study
|
Narváez, Wilmer Esteban Vallejo
|
|
|
1233 |
C |
p.
|
artikel
|
| 16 |
Inhibitory effect of saffron components on hIAPP fibrils formation; a molecular dynamics simulation study
|
Kordzadeh, Azadeh
|
|
|
1233 |
C |
p.
|
artikel
|
| 17 |
Novel nanotubes based on methylene-bridged cycloparaphenyleneas as highly efficient catalysts for oxygen evolution reaction
|
Abdelsalam, Hazem
|
|
|
1233 |
C |
p.
|
artikel
|
| 18 |
Organometallic tin monochalcogenides [SnX (X = O, S, Se, and Te)] as alternative ligands for carbonyls: A DFT study
|
Immanuel, Selvaraj
|
|
|
1233 |
C |
p.
|
artikel
|
| 19 |
Photoinduced conductance and carrier switching in homoannulene ester derivatives: A theoretical exploration
|
Ghosh, Samidh
|
|
|
1233 |
C |
p.
|
artikel
|
| 20 |
Pressure-induced DFT evaluation of MSnI3 (M = K, Rb) perovskites for electronic phase transition and enhanced optoelectronic utilization
|
Rony, Jahid Kabir
|
|
|
1233 |
C |
p.
|
artikel
|
| 21 |
Proton affinity Revisited: Benchmarking computational approaches for accurate predictions
|
Mathew, Manjesh
|
|
|
1233 |
C |
p.
|
artikel
|
| 22 |
Quantum chemical study of symmetricalnon-fullerene acceptor chromophores for organic photovoltaics
|
Kacimi, R.
|
|
|
1233 |
C |
p.
|
artikel
|
| 23 |
Quantum dynamics studies on reactive scattering of Cl with rotationally excited H 2
|
Zhang, Xingyu
|
|
|
1233 |
C |
p.
|
artikel
|
| 24 |
Structure-property relationship of N-substituted triazolonitroindazoles: A comprehensive study on linear and non-linear optics, as a function of quantum parameters employing density function theory
|
Moumad, Aziz
|
|
|
1233 |
C |
p.
|
artikel
|
| 25 |
Study of the mechanical properties of OsS2 and its enhanced optoelectronic performance under Fe/Ru doping
|
Thapa, B.
|
|
|
1233 |
C |
p.
|
artikel
|
| 26 |
Study on ORR reaction of B-doped graphene supported Co atoms with different defects
|
Ju, Zeliang
|
|
|
1233 |
C |
p.
|
artikel
|
| 27 |
The CuTe Molecule: Theoretical investigation of the electronic structure and dipole moments of the ground and lowest excited states with rovibrational calculations
|
Abdul Al, Saleh N.
|
|
|
1233 |
C |
p.
|
artikel
|
| 28 |
Theoretical approach to the protonation of Anderson type polyoxometalate [XM6O24] n - (X = I, Te, and Sb, M = Mo and W, and n = 5,6,7)
|
Guermi, Ikram Nour El Hoda
|
|
|
1233 |
C |
p.
|
artikel
|
| 29 |
Theoretical exploration on the aromaticity regulation of prophyrazine by (de)protonation and (de)hydrogenation
|
Li, jinpeng
|
|
|
1233 |
C |
p.
|
artikel
|
| 30 |
Theoretical insights on the interaction between p-synephrine and Metformin: A DFT, QTAIM and Drug-Likeness investigation
|
Prince Makarios Paul, S.
|
|
|
1233 |
C |
p.
|
artikel
|
| 31 |
Tuning photovoltaic performance of co-doped graphene quantum dots
|
Cui, Peng
|
|
|
1233 |
C |
p.
|
artikel
|
| 32 |
Unveiling the potential of graphene and graphyne electrodes in lithium-ion batteries: A DFT modeling approach
|
Dias, Raul E.
|
|
|
1233 |
C |
p.
|
artikel
|
| 33 |
Y decorated B40 fullerene as a promising candidate for CO2 efficient storage and Separation: A DFT study
|
Kabiri, Mahsa
|
|
|
1233 |
C |
p.
|
artikel
|
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