OOIR: Observatory of International Research

Papers

(The TQCC of Molecular Systems Design & Engineering is 5. The table below lists those papers that are above that threshold based on CrossRef citation counts [max. 250 papers]. The publications cover those that have been published in the past four years, i.e., from 2022-05-01 to 2026-05-01.)

Article	Citations
Selective mineralization at hydrogel interface induced by fusion between peptide hydrogels	100
Si₅-pentagonal rings and Y-shaped Si₄building blocks in Li₃₂Si₁₈system: similarities with the crystalline Zintl phase Li₁₂Si₇	56
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Stable fabrication of internal micro-channels in polymers based on a thermal-electric coupling field	28
Synthesis of rod-shaped nano-hydroxyapatites using Aloe vera plant extract and their characterization	26
Post engineering of a chemically stable MOF for selective and sensitive sensing of nitric oxide	22
Optimizing the structure and performance of biomimetic water channels	22
Computer-aided metal–organic framework screening and design approaches toward efficient carbon capture processes	19
Alignment and photooxidation dynamics of a perylene diimide chromophore in lipid bilayers	19
Hard carbon derived from Physalis alkekengi L. husks as a stable anode for sodium-ion batteries	19
Self-assembled monolayers as hole-transporting materials for inverted perovskite solar cells	19
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TD-DFT study of the excited state intramolecular proton transfer (ESIPT) mechanism and photophysical properties in coumarin–benzothiazole derivatives: substitution and solvent effects	17
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Simple lattice model of surface-confined metal–organic networks consisting of linear nitrogen-bearing molecules and transition metals	17
Dinuclear indium phthalocyanine doped in PMMA glass used as nonlinear optical limiter	17
Curved confinement directs anchoring-mediated structural transitions in highly chiral liquid crystal shells	16
The pivotal role of the carbonyl group in methoxy chalcones: comprehensive analyses of the structure and computational insights into binding affinity towards monoamine oxidase enzymes	16
Harnessing peptide–cellulose interactions to tailor the performance of self-assembled, injectable hydrogels	16

4D printing of light activated shape memory polymers with organic dyes	16
Effect of intra-cyclohexane rings in H-shaped reactive molecules on the negative dispersion of optical retardation	16
Electron and ion transport in semi-dilute conjugated polyelectrolytes: view from a coarse-grained tight binding model	15
Deep eutectic solvent boosted ruthenium catalysts for acetylene hydrochlorination	15
Construction of amide-bonded supramolecular multifunctional fillers towards boosted self-healing, thermal conductivity and dielectric properties	15
Harnessing copovidone properties by hot melt extrusion with colloidal silicon dioxide for a novel co-processed pharmaceutical excipient development	14
In silicostudy of the binding of daunomycin and phenylalanine transfer RNA: probe molecular recognition for structure-based drug design	14
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Process-based screening of porous materials for vacuum swing adsorption based on 1D classical density functional theory and PC-SAFT	14
Exploring the oxygen evolution electrocatalysis of an amine-based cobalt metal–organic framework	14
A quantum chemical assessment on the sensing ability of porphyrins and phthalocyanines towards volatile organic compounds using density functional theory investigations	13
Machine learning assisted identification of the matched energy level of materials for high open circuit voltage in binary organic solar cells	13
Development of vitrimer-based reusable prosthetic materials	13
Molecular analysis and design using generative artificial intelligence via multi-agent modeling	12
Back cover	12
Probing the structure and mechanics of intertwined homo- and hetero-supramolecular gel noodles	12
Band gap engineering in pyridyl-functionalized two-dimensional (2D) CuSCN coordination polymers	12
Unveiling the influence of oxidation state and heavy atom effects in chalcogen group on boron centered D(X)BNA core: a computational study on RTP versus TADF	12
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Few-monolayer Ga film on Si(111): illusive gallenene formation and localization instead of superconductivity	11
Styrene–butadiene–styrene-based stretchable electrospun nanofibers by carbon nanotube inclusion	11
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Current rectification by nanoparticles in bipolar nanopores	11
The potential of microcrystalline cellulose- g -poly(itaconic acid) as α-tocopherol carrier material	10
The effect of aliphatic chain length on the self-assembly of wedge-shaped cesium 3,4,5-tris(alkyloxy)benzenesulfonates	10
Effects of ring sizes on the dynamic behaviors of [2]catenane	10
Designing biphenanthridine-based singlet fission materials using computational chemistry	10
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Investigation of novel indoline azo disperse dyes: synthesis, DFT simulation, and dyeing performance on PET and PA fabrics	10
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Two conjectures on 3D Voronoi structures: a toolkit with biomedical case studies	10
Studies on the stereochemical behaviors of a winding vine-shaped molecular wire of a bithiophene dimer with molecular asymmetry	10
Ion-pair receptors based on tripodal building blocks: perspective on cooperative recognition and extraction of inorganic salts	9
Front cover	9
Two-state nanocomposite based on symmetric diblock copolymer and planar nanoparticles: mesoscopic simulation	9
Recent advances in 3D bioprinting of polysaccharide-based bioinks for fabrication of bioengineered tissues	9
Precursor design for efficient synthesis of large-pore, sulfur-doped ordered mesoporous carbon through direct pyrolysis	9
Enhanced glucose-responsivity of PBA–diol hydrogel networks by reducing crosslink affinity	9
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Tuning a coiled-coil hydrogel via computational design of supramolecular fiber assembly	9
Post-SELEX modifications with locked nucleic acids (LNA) of a SEA-specific DNA aptamer assisted by in silico modelling	9
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Machine learning prediction of self-assembly and analysis of molecular structure dependence on the critical packing parameter	8
Contents list	8
Heterogeneous nucleation and growth of MOF crystals on polymer substrate to fabricate chitosan/ZIF-8 hydrogels for efficient capture of CO₂	8
First-principles study on electrocatalytic CO₂ reduction by 2D TM₃(HATNA)₂: products and mechanism	8
Synthesis and catalytic application of ZSM-48 zeolite	8
Impact of the metal centre (Al³⁺, Fe³⁺) on the post-synthetic lithiation of functionalized MIL-53s and the electrochemical properties of lithiated derivatives	8
Molecular engineering of fluoroether electrolytes for lithium metal batteries	8
Reactive degradable linear poly(aminoamide)s: synthesis, post-polymerization modifications and layer-by-layer coating	8

Exploring the temperature stability of CRISPR-Cas12b using molecular dynamics simulations	8
Stimuli-responsive structure–property switchable polymer materials	8
Biobased copoly(acetal-triazole)s with tunable degradable properties	8
On the use of modelling antagonistic enzymes to aid in temporal programming of pH and PVA–borate gelation	8
Shear-induced structural and viscosity changes of amphiphilic patchy nanocubes in suspension	8
Oleophobic coated composite materials based on multi-layer graphitic scaffolding: applications within aircraft propellant tanks and oil-spill clean-up	8
Oxidative degradation of sequence-defined peptoid oligomers	8
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A new approach to enhance the performance of phthalonitrile: study of carborane curing agents with dual functions	8
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Discovery of metal–organic frameworks for inverse CO₂/C₂H₂ separation by synergizing molecular simulation and machine learning	8
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Improving DNA aptamers against a heart failure protein biomarker using structure-guided random mutation approaches for colourimetric biosensor development	7
Advancing the self-assembly of binary colloidal crystals of tetrahedra and octahedra with confinement	7
A molecular-design approach for selective sulfate separation from competitive acidic and alkaline aqueous media	7
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Graphene in rubber formulations: a comprehensive review and performance optimization insights	7
Terbium-modified two-dimensional zirconium-based metal–organic frameworks for photoluminescence detection of nitrite	7
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Extrapolative machine learning models for copolymers	7
Development of xanthan gum-based solid desiccants for the extraction of water vapors from humid air	7
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Mesoscale modelling of polymer-mediated adhesion: application to tack tests	7
Percolation of co-continuous domains in tapered copolymer networks	7
Broadband absorption and light-energy transfer in a phenyl-core thiophene dendrimer with multiple π-conjugations	7
Is DFT enough? Towards accurate high-throughput computational screening of azobenzenes for molecular solar thermal applications	7
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Correction: Describing the adsorption of doxorubicin on a PAMAM dendrimer by ab initio calculations	7
Application of automated network generation for retrosynthetic planning of potential corrosion inhibitors	6
Elucidating the interplay between entropy-driven and patch-mediated bonding in directing nanoscale assemblies	6
DynaMate: leveraging AI-agents for customized research workflows	6
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Two-photon microprinting of 3D emissive structures using tetraazaperylene-derived fluorophores	6
Fitting a square peg in a round hole: parameterisation of quasi-spherical molecules employing the Mie potential	6
Self-supervised graph neural networks for polymer property prediction	6
Strategy for the isomerization of dibenzo[ b , d ]furan-based carbazole derivatives as hole transporting m	6
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A systematic DFT screening of cationic faujasite-type zeolites for the adsorption of NO, NO₂ and H₂O	6
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Bioinspired nucleolipid as a low molecular weight oleogelator for oil-in-water nanoemulsions	6
Unsymmetrical squaraine dyes with extended conjugation for second-order nonlinear optics and TiO ₂ sensitization to far-red light: a computational qu	6
Contents list	6
Synthesis and theoretical studies of the conformational behaviour of N-vinylcaprolactam/N-vinylimidazole copolymers in selective solvent	6
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Facile and eco-friendly synthesis of hydrogen bonding-rich bio-based bisbenzoxazine resins with low surface free energy, strong adhesion strength and high thermal stability	5
Stable n-type organic small-molecule conductor enabled by chemically doped ternary components	5
Corrosion inhibitor screening for AA6014 aluminum alloy under different ambient conditions using a novel multielectrode methodology	5
Preferential orientation of anisotropic polythiophene rods toward macroscopic chain ordering	5
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CO₂-switchable amidine-modified ZIF-90-stabilized Pickering emulsions for controllable Knoevenagel condensation reactions	5
Nanosilver-loaded metal–organic framework UiO-66 with strong fungicidal activity	5
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On-surface polymerisation and self-assembly of DPP-based molecular wires	5
A photobasic D–A fluorophore with a high intramolecular charge-transfer as a model strategy for designing organic proton-coupled electron-transfer modulators: an analysis based on steady-state fluores	5
Light-activation of molecular motors in polymersomes	5
Dual-labelled polymeric micelles for singlet oxygen reporting in biological systems	5
Accelerating multi-species field-theoretic simulations using Bayesian optimization	5
Biodegradable glucosamine-amino acid-based ionic liquids as efficient water-based lubricant additives for green tribological chemistry	5
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Design of simple interactions to assemble complex crystals from binary mixtures of colloidal particles	5
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Introduction to molecular engineering in MOFs: beyond reticular chemistry	5
Multiscale, techno-economic evaluation of isoreticular series of CALF-20 for biogas upgrading using a pressure/vacuum swing adsorption (PVSA) process	5
Host–guest cooperative bridged bicyclopolyynic (BBP) open-molecular cages with optical-switching properties	5
Towards stable biologics: understanding co-excipient effects on hydrophobic interactions and solvent network integrity	5
Conformal electrodeposition of ultrathin polymeric films with tunable properties from dual-functional monomers	5
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