| no |
title |
author |
magazine |
year |
volume |
issue |
page(s) |
type |
| 1 |
Ab initio study of Ti-doped C3N nanosheet as COCl2, O3, and HCN gas sensor
|
Khatun, Rahima
|
|
|
1239 |
C |
p.
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article
|
| 2 |
Accurate & simple open-sourced no-code machine learning and CDFT predictive models for the antioxidant activity of phenols
|
Halabi Diaz, Andrés
|
|
|
1239 |
C |
p.
|
article
|
| 3 |
A comparative study of fluorodinitromethyl (FDN): Is it better for stability?
|
Jin, Yunhe
|
|
|
1239 |
C |
p.
|
article
|
| 4 |
Adsorption and sensing performances of vacancy defects and Cu-embedded GaN/MoTe2 heterostructure for harmful gases: A DFT study
|
Bo, Yufan
|
|
|
1239 |
C |
p.
|
article
|
| 5 |
Adsorption of phosphine ( P H 3 ) on palladium oxide (PdO) surface (001): Ab initio study
|
Mbakou-Mbodo, C.A.
|
|
|
1239 |
C |
p.
|
article
|
| 6 |
Adsorption of 2-4-6.trichlorophenol on montmorillonite surface: ONIOM study
|
Taqiyeddine, Badji
|
|
|
1239 |
C |
p.
|
article
|
| 7 |
Adsorption properties of β-antimonene towards dioxane vapours – A first-principles study
|
Dhanabalan, M.
|
|
|
1239 |
C |
p.
|
article
|
| 8 |
A novel formulation representation regarding the equilibrium constant subject to reaction between N2 and O2
|
Wang, Jian-Feng
|
|
|
1239 |
C |
p.
|
article
|
| 9 |
Computational insights into the static, solvent and frequency-dependent nonlinear optical properties of head-to-tail novel non-fullerene compounds for modern electro-optic applications
|
Alotaibi, Maha M.
|
|
|
1239 |
C |
p.
|
article
|
| 10 |
Computational screening of metal-substituted HKUST-1 materials for the delivery of 5-fluorouracil
|
Lu, Jin-Xia
|
|
|
1239 |
C |
p.
|
article
|
| 11 |
DFT assessment of the alizarin dye pollutant adsorption by a customized graphene adsorbent
|
Ahmadaghaei, N.
|
|
|
1239 |
C |
p.
|
article
|
| 12 |
DFT insights into the TM(Cu, Ni, Ag) and TMO(CuO, NiO, Ag2O) modified HfSe2 for detecting PD fault gases
|
Bi, Maoqiang
|
|
|
1239 |
C |
p.
|
article
|
| 13 |
DFT molecular simulations for designing anthradithiophene-based photo and thermally stable solar cell compounds with enhanced fill factor, open-circuit voltage, and optoelectronic properties
|
Waheed, Sana
|
|
|
1239 |
C |
p.
|
article
|
| 14 |
Editorial Board
|
|
|
|
1239 |
C |
p.
|
article
|
| 15 |
Elucidation of the influence of tautomerization on the physicochemical stability of photoactive anticancer drug Vemurafenib in Solutions: Computational insights
|
Al-essa, Jawaher
|
|
|
1239 |
C |
p.
|
article
|
| 16 |
Evaluating theoretical rate constants for bimolecular antioxidant processes involving ionic species under physiological conditions
|
McPherson, Peter A.C.
|
|
|
1239 |
C |
p.
|
article
|
| 17 |
Exploration of sensing behavior B3O3 quantum dot toward methyl halides; a quantum chemical approach
|
Kosar, Naveen
|
|
|
1239 |
C |
p.
|
article
|
| 18 |
Exploring CO 2 capture and its activation with computational integration
|
Sadhukhan, Suchetana
|
|
|
1239 |
C |
p.
|
article
|
| 19 |
Exploring the electronic structure and interaction mechanism of nucleic acid bases on pristine graphene and beryllium-oxide-graphene layers
|
Yadav, Garima
|
|
|
1239 |
C |
p.
|
article
|
| 20 |
First-principles investigation of Irida-graphene decorated with alkali metal for reversible hydrogen storage
|
Yuan, Lihua
|
|
|
1239 |
C |
p.
|
article
|
| 21 |
First principles study of the behavior of H atoms at TiO/V interface
|
Wang, Yuan
|
|
|
1239 |
C |
p.
|
article
|
| 22 |
Geometrical and electronical characteristics of Ta2Gen −/0 (n = 16–22) clusters: Emergence of Ta2-unit-encapsulated tubular structure composed of three hexagons at n = 18
|
Wang, Kang
|
|
|
1239 |
C |
p.
|
article
|
| 23 |
Identifying the presence of subsurface oxygen on the Ti3C2 MXene using H2O as a probe molecule: A DFT study
|
Gouveia, José D.
|
|
|
1239 |
C |
p.
|
article
|
| 24 |
Impact of regioisomerism on unimolecular decomposition reactions of energetic materials: Quantum chemistry modeling of ICM-103 and NAPTO
|
Yang, Zixuan
|
|
|
1239 |
C |
p.
|
article
|
| 25 |
Impact of the edge of boron-nitride dots on the adsorption of clothianidin and dinotefuran insecticides
|
García-Hernández, Erwin
|
|
|
1239 |
C |
p.
|
article
|
| 26 |
Indazole-5-amine (AIA) as competing corrosion coating to Benzotriazole (BTAH) at the interface of Cu: A DFT and BOMD case study
|
Paramita Samal, Pragnya
|
|
|
1239 |
C |
p.
|
article
|
| 27 |
Investigation of methyl radical with methane and methanol reactions in the framework of a non-equilibrium approach; dynamic aspect
|
Romanskii, Igor
|
|
|
1239 |
C |
p.
|
article
|
| 28 |
Mechanism and thermal rate constant for the atmospheric oxidation of coumarin in the atmosphere
|
Fu, Mengyu
|
|
|
1239 |
C |
p.
|
article
|
| 29 |
Modeling silver clusters-hydrocarbon interactions: A challenge for SCC-DFTB
|
Alauzet, Camille
|
|
|
1239 |
C |
p.
|
article
|
| 30 |
Molecular dissociation of nitric oxide (NO) on VO2(010) surface : A DFT study including vdW forces
|
Boungou, S.E.
|
|
|
1239 |
C |
p.
|
article
|
| 31 |
Prediction study of Optical, structural and electronic properties of WClx (x = 3 to 6)
|
Boudissa, R.
|
|
|
1239 |
C |
p.
|
article
|
| 32 |
Quantum study of the competition and interplay between complexes resulting from the interaction of methylamine and halogen cyanides
|
Moradkhani, Mohammadmehdi
|
|
|
1239 |
C |
p.
|
article
|
| 33 |
Reaction rate of HO2+ 5-methyl-2-furanyl methyl/2-furanyl methyl and its effect on combustion of 2, 5-dimethylfuran/2-methylfuran
|
Feng, Hongqing
|
|
|
1239 |
C |
p.
|
article
|
| 34 |
Recognition of monoamine neurotransmitters by cucurbiturils
|
Assaf, Khaleel I.
|
|
|
1239 |
C |
p.
|
article
|
| 35 |
Sc-decorated GaN nanotube vehicle for 5-fluorouracil anti-cancer drug delivery: A computational study
|
Saadh, Mohamed J.
|
|
|
1239 |
C |
p.
|
article
|
| 36 |
Selective reduction of CO2 to ethanol over Si/Cu(111) surface: An insights from the first-principles calculations
|
Liu, Chang
|
|
|
1239 |
C |
p.
|
article
|
| 37 |
SF6 adsorption behavior on ZnO surfaces with deficient configurations and H coverage
|
Lv, Langlang
|
|
|
1239 |
C |
p.
|
article
|
| 38 |
Solvent-induced second-order NLO switches: The photochromic cyclometalated rhenium complexes
|
Zhang, Xin
|
|
|
1239 |
C |
p.
|
article
|
| 39 |
Step-by-step design of new phenyl-1,2,3-triazole derivatives with improved anti-corrosive properties: A combined DFT and MD simulation study
|
Wu, Qiong
|
|
|
1239 |
C |
p.
|
article
|
| 40 |
Strain-bandgap quasi-linear correlation applied to modulation of NiBr2 monolayer optical properties
|
Zheng, Huan
|
|
|
1239 |
C |
p.
|
article
|
| 41 |
Structural modification of graphene material by silicon mono-doping and codoping with heteroatoms as sensors for methyl tert-butyl ether (MTBE) as a fuel additive: Insights from DFT
|
Gulack, Alpha O.
|
|
|
1239 |
C |
p.
|
article
|
| 42 |
Theoretical predictions on In-Plane aromaticity in double hydrogen transfer reactions between ethane and ethylene
|
Guo, Lichao
|
|
|
1239 |
C |
p.
|
article
|
| 43 |
Weakly bound mercury-noble gas adducts: Strength, range and nature of the interaction, spectroscopic and thermodynamical properties
|
de Oliveira, Rhuiago Mendes
|
|
|
1239 |
C |
p.
|
article
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Journal description