Theoretical Chemistry Accounts

Paper

The Kohn–Sham equation for atoms via pseudospectral method

Tsogbayar Tsednee·B. Tsednee

2d ago

Atomic and Molecular Physics, and OpticsPhysical SciencesPhysics and AstronomyQuantum Mechanics and Non-Hermitian Physics

Paper

Peripheral donor engineering of indolo[3,2-b]indole-based hole transporting materials for highly efficient perovskite solar cells

Weixia Hu·+4 more

4/26/2026

Electrical and Electronic EngineeringEngineeringPerovskite Materials and ApplicationsPhysical Sciences

Paper

Quantum modelling of the stokes-induced stark effect in quercetin–TiO2 hybrids for self-polarizing photocatalytic air purification

Moses G. Udoisoh·+4 more

4/18/2026

EnergyPhysical SciencesRenewable Energy, Sustainability and the EnvironmentTiO2 Photocatalysis and Solar Cells

Paper

Mechanistic insights into the formation of benzyl alcohol and cresol through the oxidation of toluene by cluster CrO3: a theoretical approach

Huu Tho Nguyen·Nguyen Thi Hoai Quyen

3/20/2026

CatalysisCatalysis and Oxidation ReactionsChemical EngineeringPhysical Sciences

Paper

Advancing standard MP2 and RI-MP2 limits on moderate workstations: efficient algorithms for larger molecular systems

Lin Shen·Zhigang Ni

3/17/2026

Advanced Chemical Physics StudiesAtomic and Molecular Physics, and OpticsPhysical SciencesPhysics and Astronomy

Paper

DFT study of the size effect on the adsorption configuration of 5-chlorouracil on BnNn (n = 12, 16, 20, 24) nanocages

Liangyue Cheng·A. G. Cherednichenko

3/13/2026

Boron and Carbon Nanomaterials ResearchMaterials ChemistryMaterials SciencePhysical Sciences

Paper

Clustering impact on the acidity of perfluorinated carboxylic acids at the air/water interface assessed within semiempirical quantum chemical approach

Elena S. Kartashynska

3/13/2026

Environmental ChemistryEnvironmental SciencePer- and polyfluoroalkyl substances researchPhysical Sciences

Paper

Catalytically active metallic monolayers on (101) and (001) facets of anatase

A. A. Rybakov·...·D. P. Vercauteren

3/12/2026

Catalytic Processes in Materials ScienceMaterials ChemistryMaterials SciencePhysical Sciences

Paper

DFT-based analysis of BPA/PVDF interactions: physisorption evidenced in gas and aqueous phases

Safia Bouhara·+4 more

3/9/2026

Materials SciencePhysical SciencesSurface Modification and SuperhydrophobicitySurfaces, Coatings and Films

Paper

Numerical assessment of time-dependent Kohn–Sham orbitals’ behavior under classical nuclear motion

Hiroki Uratani·Hirofumi Sato

3/9/2026

Nuclear and High Energy PhysicsNuclear physics research studiesPhysical SciencesPhysics and Astronomy

Paper

Theoretical evaluation of antioxidant mechanisms for ester derivatives of tyrosol/hydroxytyrosol and phenolic acids: identifying candidates with enhanced antioxidant activity

Jun Lu·+4 more

3/3/2026

ChemistryFree Radicals and AntioxidantsOrganic ChemistryPhysical Sciences

Paper

Quantum product-state resolved dynamics investigation for the vibrationally excited H + F2 reaction

Xue Yin·...·Wentao Li

2/20/2026

Electrical and Electronic EngineeringEngineeringLaser Design and ApplicationsPhysical Sciences

Paper

Theoretical study of PTB7-Pb-chalcogenides nanohybrid and tuning via surface capping for high-efficiency solar cell applications: an insight from first principle

Sandip Ghosh·+4 more

2/18/2026

Materials ChemistryMaterials SciencePhysical SciencesQuantum Dots Synthesis And Properties

Paper

Ultrafast laser pulse-induced work function modulation in two-dimensional materials: a time-dependent density functional theory investigation

Mahdieh Azadi·...·Ali Kazempour

2/17/2026

2D Materials and ApplicationsMaterials ChemistryMaterials SciencePhysical Sciences

Paper

Theoretical investigation of structure, phosphorescence and static/dynamic nonlinear optical properties of cycloplatinated(II) complexes bearing Pt(ppy)(acac) derivatives

Dehbia Kaouthar Iddou·+4 more

2/16/2026

Biomedical EngineeringEngineeringNonlinear Optical Materials StudiesPhysical Sciences

Paper

Theoretical insights into the interaction of [Au(XCH₃)₂]⁻ (X = S, Se, Te) complexes with Au(111) surface cluster: a density functional study

Pablo Herrera·...·Sebastián Miranda-Rojas

2/9/2026

Materials ChemistryMaterials ScienceNanocluster Synthesis and ApplicationsPhysical Sciences

Paper

Theoretical insights into the $$\pi \rightarrow \pi ^*$$ transition and the large Stokes shift of a curcumin-based chromophore

Catharina B. de Araújo·+6 more

2/1/2026

Abstract This theoretical study investigates the photophysical properties and excited-state dynamics of the monocarbonyl curcumin derivative (1E,4E)-1,5-bis(4-dimethylaminophenyl)penta-1,4-dien-3-one (CCM) in aprotic solvents. Using DFT/TD-DFT with the CAM-B3LYP functional and PCM solvation modeling, we analyze the solvent-dependent absorption spectra, $$\pi \rightarrow \pi ^*$$ <mml:math xmlns:m…

Biochemistry, Genetics and Molecular BiologyCurcumin's Biomedical ApplicationsLife SciencesMolecular Medicine

Paper

Theoretical evaluation of solvent effects on stability, aromaticity, and electronic properties of BN-PAHs

Sotoodeh Bagheri·...·Zahra Sadat Mortazavi

1/29/2026

ChemistryOrganic ChemistryPhysical SciencesSynthesis and Properties of Aromatic Compounds

Paper

Optical absorption/emission of strontium dimer molecule under noncentral potential energy

Sami Ortakaya

1/21/2026

Earth and Planetary SciencesGeophysicsHigh-pressure geophysics and materialsPhysical Sciences

Paper

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