| nr |
titel |
auteur |
tijdschrift |
jaar |
jaarg. |
afl. |
pagina('s) |
type |
| 1 |
A close look at the intricacies of the simultaneous triple valued analytical function having the potential to account for the presence of higher order seams, namely three usually seen in any intersecting multiple PESs of polyatomic molecular systems
|
Xavier, F. George D.
|
|
|
1235 |
C |
p.
|
artikel
|
| 2 |
A comparative DFT study of MgFe2O4 and MnFe2O4 spinel ferrites at various pressures to investigate the structural, mechanical, electronic, magnetic and optical properties for multifunctional applications
|
Akhtar, Shamim
|
|
|
1235 |
C |
p.
|
artikel
|
| 3 |
A comparative study of second order Non-linear optical crystals derived from chloro- and dichloro- aniline
|
Neela, M.
|
|
|
1235 |
C |
p.
|
artikel
|
| 4 |
A DFT investigation of hydrazine nitrate dissociation mechanism on MoN(001)
|
Shi, Zihan
|
|
|
1235 |
C |
p.
|
artikel
|
| 5 |
A facile platform of kidney failure detection through the creatinine biomarker adsorption by a zinc-doped nanocone along with computational assessments
|
Saadh, M.J.
|
|
|
1235 |
C |
p.
|
artikel
|
| 6 |
Band gap and optical property modulation under pressure in vacancy-ordered double perovskite Cs 2 SeCl 6
|
Nipa, Nasrin Afroz
|
|
|
1235 |
C |
p.
|
artikel
|
| 7 |
Computational insights into the reaction mechanism of the synthesis of quinazoline derivatives via the cyclocondensation reaction between methyl 2-amino-4-(2-diethylaminoethoxy)-5-methoxybenzoate and formamide
|
Tenambo, Ariane Pouyewo
|
|
|
1235 |
C |
p.
|
artikel
|
| 8 |
Computational predictions of optoelectronic energy materials Cs2SiBr6 Cs2GeBr6 & Cs2SnBr6 for phenomenal photovoltaic applications; a first principles study
|
Hayat, Malik Shafqat
|
|
|
1235 |
C |
p.
|
artikel
|
| 9 |
Concentration-Dependent bidirectional regulation of adenosine receptor A1 explored through machine learning
|
Yang, Qi
|
|
|
1235 |
C |
p.
|
artikel
|
| 10 |
DFT and AIM analysis of the interaction of amiloride (AM) drug with (Be/Ca-O)12 and Ag doped nanocages: A first principle study
|
Al-Otaibi, Jamelah S.
|
|
|
1235 |
C |
p.
|
artikel
|
| 11 |
Doped BC2NNTs with gallium: A new sensor to detect the presence of ozone gas in the gaseous environment
|
Moeini, Vahid
|
|
|
1235 |
C |
p.
|
artikel
|
| 12 |
Editorial Board
|
|
|
|
1235 |
C |
p.
|
artikel
|
| 13 |
Exploring the influence of bis-phosphine ligands on lanthanide complexes: A DFT study
|
Pati, Anindita
|
|
|
1235 |
C |
p.
|
artikel
|
| 14 |
First-Principles prediction of the structural stability, optoelectronic, magnetic properties and mechanical response of olivine type LiMPO4 (M = Ni, Cu) phosphate materials for energy storage applications
|
Hussain Shah, Mushahid
|
|
|
1235 |
C |
p.
|
artikel
|
| 15 |
First-principles study of structural, electronic, optical and thermoelectric properties of rare earth based perovskites XAlO3 (X = Sm, Eu, Gd)
|
Usman, Tariq
|
|
|
1235 |
C |
p.
|
artikel
|
| 16 |
Introduction of 5-membered boron-oxygen-heterocyclic carbene and its Si and Ge homologs and the M–L bonding analysis in their complexes with coinage metals: A theoretical study
|
Golzadeh, Babak
|
|
|
1235 |
C |
p.
|
artikel
|
| 17 |
Multiple ESIPT and triplet formation pathways in photoexcited 2-mercapto-5-methyl-1,3-benzenedicarboxaldehyde
|
Bera, Anshuman
|
|
|
1235 |
C |
p.
|
artikel
|
| 18 |
Near-infrared harvesting metal-free organic dyes for transparent DSSCs: A theoretical design approach
|
Hayati, Dini
|
|
|
1235 |
C |
p.
|
artikel
|
| 19 |
Retraction notice to “Application of Ca12O12 nanocage for detection of aluminum phosphide molecule: First-principles investigation” [Comput. Theor. Chem. 1209 (2022) 113615
|
Jasim, Saade Abdalkareem
|
|
|
1235 |
C |
p.
|
artikel
|
| 20 |
Retraction notice to “Study the role of MgONTs on adsorption and detection of carbon dioxide: first-principles density calculations” [Comput. and Theor. Chem. 1208 (2022) 113572]
|
Cao, Yan
|
|
|
1235 |
C |
p.
|
artikel
|
| 21 |
Retraction notice to “Toxic hydrazoic acid vapor detection and adsorption by different metal-decorated BN nanotubes: A first-principles study” [Comput. Theor. Chem. 1212 (2022) 113721]
|
Jasim, Saade Abdalkareem
|
|
|
1235 |
C |
p.
|
artikel
|
| 22 |
Revealing the adsorption nature of disulfiram on metal clusters (Au, Pt, Ag, Pd, Cu, and Ni): DFT analysis, SERS enhancement and sensor properties
|
Al-Otaibi, Jamelah S.
|
|
|
1235 |
C |
p.
|
artikel
|
| 23 |
Tailoring of centric extent fullerene-free acceptors to improve photoelectric properties of organic solar cells: A computational approach
|
Iqbal, Malik Muhammad Asif
|
|
|
1235 |
C |
p.
|
artikel
|
| 24 |
The effects of donor–acceptor substitutions on the low lying excited states of stilbene and phenanthrene as energy harvesters: A model exact study
|
Karmakar, Naomi
|
|
|
1235 |
C |
p.
|
artikel
|
| 25 |
The influence of Hf (IV) metal chelation on the charge transfer and optoelectronic characteristics of Piceatannol as potential organic semiconductors: A theoretical study
|
Neenu Krishna, P.U.
|
|
|
1235 |
C |
p.
|
artikel
|
| 26 |
Theoretical study of NO/CO/O2 gas separation using graphdiyne and boron-doped graphdiyne membranes – A new corresponding state principle
|
Rafiei, Maryam A.
|
|
|
1235 |
C |
p.
|
artikel
|
| 27 |
The performance and efficiency of twelve range-separated hybrid DFT functionals for calculation of the magnetic exchange coupling constants of di-nuclear first row transition metal complexes
|
Shil, Suranjan
|
|
|
1235 |
C |
p.
|
artikel
|
| 28 |
The quasi-classical trajectory study of vibrational mode-specific dynamics of the multi-channel reaction OH− + CH3F
|
Qin, Jie
|
|
|
1235 |
C |
p.
|
artikel
|
| 29 |
Valuable insights into the structural, electronic, and aromaticity aspects of azulene and its monophospha-derivatives
|
Hajialiakbari, Niayesh
|
|
|
1235 |
C |
p.
|
artikel
|
| 30 |
ZnS and CdS counterparts of biphenylene lattice: A density functional theory prediction
|
Laranjeira, José A.S.
|
|
|
1235 |
C |
p.
|
artikel
|
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