| nr |
titel |
auteur |
tijdschrift |
jaar |
jaarg. |
afl. |
pagina('s) |
type |
| 1 |
Ab initio simulation of carbon dioxide capture by Phosphonium-based carbanion ionic liquids: Effects of a cation and an anion
|
Chaban, Vitaly V.
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1252 |
C |
p.
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artikel
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| 2 |
Adsorption of harmful gases released by bushing failure on the valve-side of converter transformer: A DFT study
|
Liu, Qiang
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1252 |
C |
p.
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artikel
|
| 3 |
Adsorption performance of pristine and Zn-BC3 monolayer for ciprofloxacin and levofloxacin removal
|
Munsif, Sajida
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1252 |
C |
p.
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artikel
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| 4 |
A machine learning based strategy towards enhanced photocatalytic reduction of CO2 to fuels via g-C3N4/TiO2: A comprehensive exploration of optimum parameters
|
Kumar, Yash
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1252 |
C |
p.
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artikel
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| 5 |
Boronate ester-based covalent organic framework as a porous biosensor for anticancer and anti-inflammatory agents: A DFT study on curcumin and crizotinib
|
Naz, Mubeen
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|
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1252 |
C |
p.
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artikel
|
| 6 |
Chalcones from the deep: in silico medicinal chemistry and quantum chemical insights into their anticancer and anti-HIV potency
|
Almutairi, Saeedah Musaed
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1252 |
C |
p.
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artikel
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| 7 |
Comparison of quantum chemical approach and mixed approach using AI in study of reactions involving silanediamides
|
Martynenko, P.A.
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1252 |
C |
p.
|
artikel
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| 8 |
Comprehensive theoretical analysis of gabapentin antiepileptic adsorption on pristine and Al-doped boron nitride nanotubes surface as a drug delivery vehicle: A DFT study
|
Rizehbandi, Mohammad
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1252 |
C |
p.
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artikel
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| 9 |
Computational exploration of chalcone-based sensors: Thermodynamic and electronic contributions to arsenic (III) detection
|
Santos, Juan C.
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1252 |
C |
p.
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artikel
|
| 10 |
Coronene and BN isosters of coronene: Revealing the electron density distribution using magnetic shielding maps
|
Al-Yassiri, Muntadar A.H.
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|
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1252 |
C |
p.
|
artikel
|
| 11 |
Corrigendum to “Adsorption mechanism of first-row transition metal ions (Fe, Co, Ni, Cu, Zn) on the muscovite (001) surface: A DFT study” [Comput. Theor. Chem. 1251 (2025) 115350]
|
Zhang, Lin
|
|
|
1252 |
C |
p.
|
artikel
|
| 12 |
Development of the C/F/S/O/H ReaxFF force field for the pyrolysis of PFHxS
|
Su, Hao-Long
|
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1252 |
C |
p.
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artikel
|
| 13 |
DFT investigations of therapeutic competence of B3O3 as an efficient drug delivery agent for phosphonoacetic acid (PAA) antiviral drug
|
Al-Otaibi, Jamelah S.
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|
|
1252 |
C |
p.
|
artikel
|
| 14 |
DFT studies for searching of anti-microbial excipients for the novel formulation of clindamycin
|
Si, Mrinal Kanti
|
|
|
1252 |
C |
p.
|
artikel
|
| 15 |
DFT study of the origin of enantioselectivity of Ni-catalyzed asymmetric hydrogenation of cyclic sulfamidate imine to chiral cyclic sulfamidates
|
Apilardmongkol, Pavee
|
|
|
1252 |
C |
p.
|
artikel
|
| 16 |
Dissociative chemisorption of H2O on Re8O14/ReO3-Od interface: First-principles & AIMD study
|
Zhang, Jian
|
|
|
1252 |
C |
p.
|
artikel
|
| 17 |
Editorial Board
|
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|
1252 |
C |
p.
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artikel
|
| 18 |
Electrostatic potential characteristics of ionic liquids: A strategy for computational screening of electrolytes for Lithium metal batteries
|
Liu, Ji
|
|
|
1252 |
C |
p.
|
artikel
|
| 19 |
Erratum to “Coronene and BN isosters of coronene: Revealing the electron density distribution using magnetic shielding maps” [Comput.Theor. Chem. 1252 (2025) 115369]
|
Al-Yassiri, Muntadar A.H.
|
|
|
1252 |
C |
p.
|
artikel
|
| 20 |
Exploration of charge-assisted hydrogen bonds and weak intermolecular interaction networks in 1-hydroxy-2,2,6,6-tetramethylpiperidin-1-ium hydrogen (2-methacrylamidophenyl)arsonate: Insights from crystallographic, PIXEL energy, and QTAIM analyses
|
Venkatesan, Perumal
|
|
|
1252 |
C |
p.
|
artikel
|
| 21 |
Exploring the nitrogen migration mechanism during the pyrolysis of tyrosine and histidine based on density functional theory
|
Han, Zhenqing
|
|
|
1252 |
C |
p.
|
artikel
|
| 22 |
First-principles calculations to investigate the oxygen deficiency effect on optoelectronic and mechano-thermoelectric properties of BaTiO3-δ (δ = 0, 0.5, 1)
|
Elkoua, I. Ait
|
|
|
1252 |
C |
p.
|
artikel
|
| 23 |
First-principles study of the ability for hydrogen sorption of Li decorated nitrogen and boron-doped graphene and carbon nanotubes
|
Tong, Yong-Chun
|
|
|
1252 |
C |
p.
|
artikel
|
| 24 |
First-principles study on the stability of different coordination structures of manganese (II) -pyrimidine complexes
|
Song, Haizhen
|
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|
1252 |
C |
p.
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artikel
|
| 25 |
Fluoride, chloride, and bromide complexation behaviors of carbon and silicon carbide nanotubes functionalized with phenyl-urea/thiourea derivatives: An ab initio investigation
|
Rakrai, Wandee
|
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|
1252 |
C |
p.
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artikel
|
| 26 |
Investigating the influence of vacancy and rhodium doping on nickel-based single-atom catalysts for methane dehydrogenation: A Brønsted–Evans–Polanyi analysis via density functional theory
|
Jafarizadeh, Azadeh
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|
1252 |
C |
p.
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artikel
|
| 27 |
Investigation of electronic and nonlinear optical properties of two-unit BODIPY systems linked by π-bridges using advanced Python-based analysis tools
|
Ziadi, Kamal
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|
1252 |
C |
p.
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artikel
|
| 28 |
Light-induced sensing characteristics of Silicene nanoribbon based device: a first-principles study
|
Showket, Shazia
|
|
|
1252 |
C |
p.
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artikel
|
| 29 |
Mechanistic insights into NiMn bimetallic synergy driving efficient CO₂ to CH4 conversion
|
Yao, Hedan
|
|
|
1252 |
C |
p.
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artikel
|
| 30 |
MOF-303 as a multifunctional host: DFT analysis of metal binding and gas storage potential
|
Samolia, Madhu
|
|
|
1252 |
C |
p.
|
artikel
|
| 31 |
Molecular engineering of novel push-pull biphenylene bridge chromophores for achieving remarkable nonlinear optical properties and tuning aromaticity
|
Sun, Hejing
|
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|
1252 |
C |
p.
|
artikel
|
| 32 |
Neither more nor less: Four types of carbon–carbon bonds in C20 revealed using local hyper-softness
|
Martínez-Araya, Jorge I.
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|
|
1252 |
C |
p.
|
artikel
|
| 33 |
Novel square-octagon antimony phosphide nanosheets as adsorbing medium for some polycyclic aromatic hydrocarbon - a first-principles study
|
Haripriyaa, V.M.
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|
|
1252 |
C |
p.
|
artikel
|
| 34 |
Novel structures of boron and nitrogen-based nanocapsules: DFT insights
|
de Sousa Sousa, Natanael
|
|
|
1252 |
C |
p.
|
artikel
|
| 35 |
On inhibitor reaction pathway with corrosive species and iron surface: Mechanistic and reactive simulation
|
Kadhim, Mustafa M.
|
|
|
1252 |
C |
p.
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artikel
|
| 36 |
Potential application of BC2N monolayer as an anode for K-ion batteries: A theoretical study
|
Abdulameer, Maryam Hussein
|
|
|
1252 |
C |
p.
|
artikel
|
| 37 |
Reaction mechanism of palladium-catalyzed intramolecular cyclization/hydroamination of 1-(2-aminophenyl)-3-phenylprop-2yn-1-one, CN bond formation processes studied with DFT calculations
|
Bouchentouf, Soumia
|
|
|
1252 |
C |
p.
|
artikel
|
| 38 |
Schrödinger equation with Pauli–Fierz Hamiltonian and double well potential as model of vibrationally enhanced tunneling for proton transfer in hydrogen bond
|
Sitnitsky, A.E.
|
|
|
1252 |
C |
p.
|
artikel
|
| 39 |
Separation and adsorption of SF6 and its decomposition products in SF6/N2 mixtures by Co-BTC
|
Li, Zihan
|
|
|
1252 |
C |
p.
|
artikel
|
| 40 |
Solid-state fluorescence modulation and DFT analysis of charge-transfer cocrystal of anthracene-chalcone-pyridine compounds
|
Gong, Xianliang
|
|
|
1252 |
C |
p.
|
artikel
|
| 41 |
Strain engineering of photocatalytic performance of g-C3N6 for sustainable building environment remediation
|
Yuan, Ying
|
|
|
1252 |
C |
p.
|
artikel
|
| 42 |
The influence of defect for H2O adsorption behavior on tricalcium silicate (001) surface: A DFT study
|
Zhang, Hongping
|
|
|
1252 |
C |
p.
|
artikel
|
| 43 |
Theoretical insights into the excited-state intramolecular proton transfer in diacetyl naphthalenediamine and its derivatives
|
Bera, Anshuman
|
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|
1252 |
C |
p.
|
artikel
|
| 44 |
Theoretical investigation of organic dyes for dye-sensitized solar cell applications: effect of auxiliary acceptor groups
|
Britel, Omar
|
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|
1252 |
C |
p.
|
artikel
|
| 45 |
Theoretical study on the potential of metal oxides (CuO, Cu2O, Ag2O) to enhance SnSSe material for detecting transformer characteristic gases (C2H2, C2H4, CO)
|
Lin, Guozhi
|
|
|
1252 |
C |
p.
|
artikel
|
| 46 |
Thermodynamic and quantum chemistry calculations of species in the molten AlCl3–MCl (M = Li, Na, K) system
|
Guo, Ruidong
|
|
|
1252 |
C |
p.
|
artikel
|
| 47 |
The role of amylose and amylopectin in selective flocculation of iron ore slimes
|
Khosravi, Maryam
|
|
|
1252 |
C |
p.
|
artikel
|
| 48 |
Tuning the electronic and structural properties of polypyrrole via heteroatom doping: computational insights for high-performance chemical sensors
|
Mariyappan, Vasudevan
|
|
|
1252 |
C |
p.
|
artikel
|
| 49 |
Unveiling the microenvironment-dependent catalytic mechanism for methanol dehydrogenation to methyl formate over Mx-Cy catalysts
|
Wang, Wannan
|
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|
1252 |
C |
p.
|
artikel
|
| 50 |
Viability of transition metal decorated phosphorene nanoflakes as catalysts for carbon dioxide reduction: A theoretical study
|
la Garza, Cesar Gabriel Vera-de
|
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|
1252 |
C |
p.
|
artikel
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