| no |
title |
author |
magazine |
year |
volume |
issue |
page(s) |
type |
| 1 |
A comparative DFT study of H2S adsorption and sensor properties of pristine, mono- and bimetallic cobalt doped arsenene
|
Wu, Dandan
|
|
|
1226 |
C |
p.
|
article
|
| 2 |
A DFT study on structural and bonding analysis of transition-metal carbonyls [M(CO)4] with terminal silicon chalcogenides complexes [M(CO)3SiX] (M = Ni, Pd, and Pt; X = O, S, Se, and Te)
|
Vetri, Palani
|
|
|
1226 |
C |
p.
|
article
|
| 3 |
Adsorption behavior of chemical warfare agent simulants on doped and hydroxylated MgO nanotubes: A DFT study
|
Sharma, Neha
|
|
|
1226 |
C |
p.
|
article
|
| 4 |
Adsorption properties of sulfurous gas based on Fe, Co, Ni decorated SbP monolayer: A first-principles study
|
Li, Dong
|
|
|
1226 |
C |
p.
|
article
|
| 5 |
Advancing optoelectronic performance of organic solar cells: Computational modeling of non-fullerene donor based on end-capped triphenyldiamine (TPDA) molecules
|
Doust Mohammadi, Mohsen
|
|
|
1226 |
C |
p.
|
article
|
| 6 |
A first-principles study into Pt-embedded NiS2 monolayer as an outstanding gas sensor upon CO and HCHO dry-type reactors
|
Li, Suya
|
|
|
1226 |
C |
p.
|
article
|
| 7 |
A graph neural network model with local environment pooling for predicting adsorption energies
|
Li, Xinyu
|
|
|
1226 |
C |
p.
|
article
|
| 8 |
An ab initio investigation of LiCoBO3 as Li-ion battery cathode material
|
Mennaoui, O.
|
|
|
1226 |
C |
p.
|
article
|
| 9 |
A theoretical study on the CO2-ODHP in HZSM-5 zeolite: From the perspective of adsorption and diffusion
|
Zhang, Manjie
|
|
|
1226 |
C |
p.
|
article
|
| 10 |
DFT and TD-DFT calculations for electronic, magnetic, and optical characteristics of the 3d transition metal complexes for hexaazabipyH2
|
Badran, H.M.
|
|
|
1226 |
C |
p.
|
article
|
| 11 |
Editorial Board
|
|
|
|
1226 |
C |
p.
|
article
|
| 12 |
Elucidating the selectivities and the mechanism of [3+2] cycloloaddition reaction between 9α-hydroxyparthenolide and 4-methylbenzene-nitrile-oxide
|
Ouahdi, Z.
|
|
|
1226 |
C |
p.
|
article
|
| 13 |
Elucidating the spectroscopic and physicochemical properties for a pH-dependent glyphosate structure from a computational perspective
|
de Jesus, João Paulo Almirão
|
|
|
1226 |
C |
p.
|
article
|
| 14 |
Encapsulation of catechin derivatives in single-walled carbon nanotubes
|
Meran, Mehdi
|
|
|
1226 |
C |
p.
|
article
|
| 15 |
Enhancing adsorption and sensing performances of pristine and Ni cluster doped HfSe2 monolayers to SF6 decomposition gases: A DFT study
|
Ali, Noora H.
|
|
|
1226 |
C |
p.
|
article
|
| 16 |
First-principles study of transition metal supported on graphyne as single atom electrocatalysts for nitric oxide reduction reaction
|
Kong, Huijun
|
|
|
1226 |
C |
p.
|
article
|
| 17 |
Insight into etherification of 1,3-dimethylol-2-imidazolidinone with the primary alcohols and the hydroxyl groups of cellulose chain (n = 1–4) in acidic condition
|
Nguyen, Dang T.
|
|
|
1226 |
C |
p.
|
article
|
| 18 |
In silico investigation on molecular modeling of tyramine and its deprotonated form
|
Kushal, M.
|
|
|
1226 |
C |
p.
|
article
|
| 19 |
Interplay between different metal–ligand binding modes in tin(II) complexes with pyridine
|
Matczak, Piotr
|
|
|
1226 |
C |
p.
|
article
|
| 20 |
Investigating electronic and optical properties of pyrochlore oxides Ta2A2O7 (A = Cd and Ge) for promising optoelectronic applications
|
Goumri-Said, Souraya
|
|
|
1226 |
C |
p.
|
article
|
| 21 |
Investigation of hydrogen bonding in small nucleobases using DFT, AIM, NCI and NBO technique
|
Mazumdar, Pradyumna
|
|
|
1226 |
C |
p.
|
article
|
| 22 |
Investigation of stability, electronic, optical and mechanical properties of honeycomb BeN2 monolayer: A DFT study
|
Mohebbi, Elaheh
|
|
|
1226 |
C |
p.
|
article
|
| 23 |
Magnetic properties of 3d metal atoms embedded in a new two-dimensional carbon sheet
|
Zhang, Lu
|
|
|
1226 |
C |
p.
|
article
|
| 24 |
Modeling of Cu, Ag, and Au-decorated Al12Se12 nanostructured as sensor materials for trapping of chlorpyrifos insecticide
|
Akpe, Michael A.
|
|
|
1226 |
C |
p.
|
article
|
| 25 |
Molecular mechanism of alkene hydrosilylation in the molecular cavity of cucurbituril
|
Xie, Ju
|
|
|
1226 |
C |
p.
|
article
|
| 26 |
Performance enhancement of dye-sensitized solar cells based on nitrogen-doped graphene quantum dots
|
Kumar, Anjan
|
|
|
1226 |
C |
p.
|
article
|
| 27 |
Pristine and Ni-doped WTe2 monolayer for adsorption and sensing of C2H2 and C2H4 in oil-immersed transformers: A DFT study
|
Li, Fu
|
|
|
1226 |
C |
p.
|
article
|
| 28 |
Superalkalis fabricated Te-containing [8]circulenes as outstanding NLO materials; a DFT perspective
|
Kosar, Naveen
|
|
|
1226 |
C |
p.
|
article
|
| 29 |
Surface morphology of Fe3C catalyst under different CO coverage from DFT and thermodynamics
|
Li, Yuan
|
|
|
1226 |
C |
p.
|
article
|
| 30 |
Thermodynamics and spectroscopic properties of C2H5CONH2 found in Sagittarius B2(N1)
|
Banerjee, Soumadip
|
|
|
1226 |
C |
p.
|
article
|
| 31 |
The use of global and local reactivity descriptors of conceptual DFT to describe toxicity of benzoic acid derivatives
|
Ramírez-Martínez, Cinthia
|
|
|
1226 |
C |
p.
|
article
|
| 32 |
Topological description of the non-covalent interactions present within 2-(2-Hydroxyphenyl)benzothiazole analogues: An “Atoms in Molecules” investigation
|
Ganguly, Aniruddha
|
|
|
1226 |
C |
p.
|
article
|
| 33 |
Understanding the interaction mechanism of CO2 and position isomeric organic absorbents by density functional theory
|
Li, Yun
|
|
|
1226 |
C |
p.
|
article
|
| 34 |
Unraveling the injection barrier between electrode and organic layer in OLED device: A theoretical prediction model
|
Jeon, Sang Ho
|
|
|
1226 |
C |
p.
|
article
|
Journal description