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 2021-05-01 to 2025-05-01.)

Article	Citations
Selective mineralization at hydrogel interface induced by fusion between peptide hydrogels	65
Hard carbon derived from Physalis alkekengi L. husks as a stable anode for sodium-ion batteries	61
Si₅-pentagonal rings and Y-shaped Si₄building blocks in Li₃₂Si₁₈system: similarities with the crystalline Zintl phase Li₁₂Si₇	39
Optimizing the structure and performance of biomimetic water channels	38
Synthesis, characterization, and investigation of capacitance and redox properties of self-assembled Phe–Phe with ferrocene conjugates	34
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Synthesis of rod-shaped nano-hydroxyapatites using Aloe vera plant extract and their characterization	27
Stable fabrication of internal micro-channels in polymers based on a thermal-electric coupling field	26
Application of transfer learning to predict diffusion properties in metal–organic frameworks	26
Post engineering of a chemically stable MOF for selective and sensitive sensing of nitric oxide	26
Self-assembled monolayers as hole-transporting materials for inverted perovskite solar cells	25
Alignment and photooxidation dynamics of a perylene diimide chromophore in lipid bilayers	23
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Deep eutectic solvent boosted ruthenium catalysts for acetylene hydrochlorination	20
Design and engineering of graphene nanostructures as independent solar-driven photocatalysts for emerging applications in the field of energy and environment	20
Thermal behavior and polymorphism of 2,9-didecyldinaphtho[2,3-b:2′,3′-f]thieno[3,2-b]thiophene thin films	20
Electron and ion transport in semi-dilute conjugated polyelectrolytes: view from a coarse-grained tight binding model	18
Effect of intra-cyclohexane rings in H-shaped reactive molecules on the negative dispersion of optical retardation	18
Construction of amide-bonded supramolecular multifunctional fillers towards boosted self-healing, thermal conductivity and dielectric properties	18

Core–shell magnetic nanoparticles deliver singlet oxygen for mild oxidations: rechargeable, removable, reusable	17
Exploring the oxygen evolution electrocatalysis of an amine-based cobalt metal–organic framework	16
Dinuclear indium phthalocyanine doped in PMMA glass used as nonlinear optical limiter	16
Simple lattice model of surface-confined metal–organic networks consisting of linear nitrogen-bearing molecules and transition metals	16
Additive manufacturing: modular platform for 3D printing fluid-containing monoliths	16
Synthesis, physical properties, and OFET characteristics of a propeller-shaped molecule with a dithiarubicene blade	16
Unveiling the role of structure–property correlation and its validation towards engineering the application potential of sol–gel derived mesoporous gamma-alumina	15
TD-DFT study of the excited state intramolecular proton transfer (ESIPT) mechanism and photophysical properties in coumarin–benzothiazole derivatives: substitution and solvent effects	15
4D printing of light activated shape memory polymers with organic dyes	15
Correlation of self-assembly and thermal conducting properties of PEG-backbone polyether with a room temperature mesophase	15
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	15
Post-synthetic modification and chemical modulation of the ZIF-8 MOF using 3-mercaptopropionic acid (MPA): a multi-technique study on thermodynamic and kinetic aspects	14
Predicting mixing free energy using mutual ghosting	14
Band gap engineering in pyridyl-functionalized two-dimensional (2D) CuSCN coordination polymers	14
Active learning of polarizable nanoparticle phase diagrams for the guided design of triggerable self-assembling superlattices	14
In silicostudy of the binding of daunomycin and phenylalanine transfer RNA: probe molecular recognition for structure-based drug design	13
Development of vitrimer-based reusable prosthetic materials	13
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	13
Machine learning assisted identification of the matched energy level of materials for high open circuit voltage in binary organic solar cells	13
Engineering the chemical structure of H-shaped reactive molecules for negative dispersion of retardation	13
Molecular analysis and design using generative artificial intelligence via multi-agent modeling	13
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Process-based screening of porous materials for vacuum swing adsorption based on 1D classical density functional theory and PC-SAFT	12
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A quantum chemical assessment on the sensing ability of porphyrins and phthalocyanines towards volatile organic compounds using density functional theory investigations	12
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Few-monolayer Ga film on Si(111): illusive gallenene formation and localization instead of superconductivity	11
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The effect of aliphatic chain length on the self-assembly of wedge-shaped cesium 3,4,5-tris(alkyloxy)benzenesulfonates	11
Polyethylene-glycol-modified zwitterionic polymer assisted protein aggregation arrest and refolding	11
Understanding and design of non-conservative optical matter systems using Markov state models	11
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An atomistic perspective on the diffusion and permeation of hydrogen and isotopes through an engineered nanoporous silica membrane using molecular dynamics simulations	10
Investigation of novel indoline azo disperse dyes: synthesis, DFT simulation, and dyeing performance on PET and PA fabrics	10
Studies on the stereochemical behaviors of a winding vine-shaped molecular wire of a bithiophene dimer with molecular asymmetry	10
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Styrene–butadiene–styrene-based stretchable electrospun nanofibers by carbon nanotube inclusion	10
Two conjectures on 3D Voronoi structures: a toolkit with biomedical case studies	10
Developing Pd(ii) based amphiphilic polymeric nanoparticles for pro-drug activation in complex media	10
Heterogeneous protein co-assemblies with tunable functional domain stoichiometry	9
Tuning a coiled-coil hydrogel via computational design of supramolecular fiber assembly	9
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Precursor design for efficient synthesis of large-pore, sulfur-doped ordered mesoporous carbon through direct pyrolysis	9
Current rectification by nanoparticles in bipolar nanopores	9
Effects of ring sizes on the dynamic behaviors of [2]catenane	9
Engineering plastic phase transitions via solid solutions: the case of “reordering frustration” in ionic plastic crystals of hydroxyquinuclidinium salts	9
Two-state nanocomposite based on symmetric diblock copolymer and planar nanoparticles: mesoscopic simulation	8

Enhanced glucose-responsivity of PBA–diol hydrogel networks by reducing crosslink affinity	8
Recent advances in 3D bioprinting of polysaccharide-based bioinks for fabrication of bioengineered tissues	8
Machine learning prediction of self-assembly and analysis of molecular structure dependence on the critical packing parameter	8
Oleophobic coated composite materials based on multi-layer graphitic scaffolding: applications within aircraft propellant tanks and oil-spill clean-up	8
Designing biphenanthridine-based singlet fission materials using computational chemistry	8
High-throughput and data driven strategies for the design of deep-eutectic solvent electrolytes	8
Correction: Engineering metal–organic frameworks for adsorption-based gas separations: from process to atomic scale	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
Post-SELEX modifications with locked nucleic acids (LNA) of a SEA-specific DNA aptamer assisted by in silico modelling	8
Wood modification for the synthesis of MOF@wood composite materials with increased metal–organic framework (MOF) loading	8
A diversity maximizing active learning strategy for graph neural network models of chemical properties	8
On the use of modelling antagonistic enzymes to aid in temporal programming of pH and PVA–borate gelation	8
Molecular engineering of fluoroether electrolytes for lithium metal batteries	7
Ion beam nanoengineering of surfaces for molecular detection using surface enhanced Raman scattering	7
First-principles study on electrocatalytic CO₂ reduction by 2D TM₃(HATNA)₂: products and mechanism	7
Activating the p53 anti-cancer pathway by targeting the MDM2/MDMX dimer interface with short peptide segments: a computational peptide design experiment	7
Synthesis and catalytic application of ZSM-48 zeolite	7
Shear-induced structural and viscosity changes of amphiphilic patchy nanocubes in suspension	7
The ridge integration method and its application to molecular sieving, demonstrated for gas purification via graphdiyne membranes	7
Oxidative degradation of sequence-defined peptoid oligomers	7
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Reactive degradable linear poly(aminoamide)s: synthesis, post-polymerization modifications and layer-by-layer coating	7
A new approach to enhance the performance of phthalonitrile: study of carborane curing agents with dual functions	7
Terbium-modified two-dimensional zirconium-based metal–organic frameworks for photoluminescence detection of nitrite	6
Improving DNA aptamers against a heart failure protein biomarker using structure-guided random mutation approaches for colourimetric biosensor development	6
Graphene in rubber formulations: a comprehensive review and performance optimization insights	6
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Design, synthesis, structural analysis and quantum chemical insight into the molecular structure of coumarin derivatives	6
Is DFT enough? Towards accurate high-throughput computational screening of azobenzenes for molecular solar thermal applications	6
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Two-photon microprinting of 3D emissive structures using tetraazaperylene-derived fluorophores	6
Identification of novel aptamers targeting cathepsin B-overexpressing prostate cancer cells	6
Broadband absorption and light-energy transfer in a phenyl-core thiophene dendrimer with multiple π-conjugations	6
Development of xanthan gum-based solid desiccants for the extraction of water vapors from humid air	6
Extrapolative machine learning models for copolymers	6
Stimuli-responsive structure–property switchable polymer materials	6
A molecular-design approach for selective sulfate separation from competitive acidic and alkaline aqueous media	6
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Correction: Describing the adsorption of doxorubicin on a PAMAM dendrimer by ab initio calculations	6
Identification of novel candidates for inhibition ofLasR, a quorum-sensing receptor of multidrug resistantPseudomonas aeruginosa, through a specialized multi-levelin silicoapproac	6
Mesoscale modelling of polymer-mediated adhesion: application to tack tests	6
Application of automated network generation for retrosynthetic planning of potential corrosion inhibitors	6
Heterogeneous nucleation and growth of MOF crystals on polymer substrate to fabricate chitosan/ZIF-8 hydrogels for efficient capture of CO₂	6
Biobased copoly(acetal-triazole)s with tunable degradable properties	6
BaO-doped silicate and borosilicate glasses for enhanced chemical durability: molecular dynamics simulations based strategy for glass design	6
Percolation of co-continuous domains in tapered copolymer networks	6
Elucidating the interplay between entropy-driven and patch-mediated bonding in directing nanoscale assemblies	6
Synthesis and theoretical studies of the conformational behaviour of N-vinylcaprolactam/N-vinylimidazole copolymers in selective solvent	5
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On-surface polymerisation and self-assembly of DPP-based molecular wires	5
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Computational investigation of multifunctional MOFs for adsorption and membrane-based separation of CF₄/CH₄, CH₄/H₂, CH₄/N₂, and N	5
Predictive design of ordered mesoporous silica with well-defined, ultra-large mesopores	5
Host–guest cooperative bridged bicyclopolyynic (BBP) open-molecular cages with optical-switching properties	5
Multimodal generative neural networks and molecular dynamics based identification of PDK1 PIF-pocket modulators	5
Self-supervised graph neural networks for polymer property prediction	5
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Dual-labelled polymeric micelles for singlet oxygen reporting in biological systems	5
Peptide-templated biomineralization of titanium dioxide toward improved light absorption and photodegradation activity	5
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Stable n-type organic small-molecule conductor enabled by chemically doped ternary components	5
Light-activation of molecular motors in polymersomes	5
Corrosion inhibitor screening for AA6014 aluminum alloy under different ambient conditions using a novel multielectrode methodology	5
Digital light processing 3D printing of hydrogels: a minireview	5
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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
Preferential orientation of anisotropic polythiophene rods toward macroscopic chain ordering	5
Inhibition of lithium dendrite growth with highly concentrated ions: cellular automaton simulation and surrogate model with ensemble neural networks	5
Modification of the crystallographic parameters in a biomaterial employing a series of gamma radiation doses	5
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Towards stable biologics: understanding co-excipient effects on hydrophobic interactions and solvent network integrity	5
A systematic DFT screening of cationic faujasite-type zeolites for the adsorption of NO, NO₂ and H₂O	5
State-of-the-art UV-assisted 3D printing via a rapid syringe-extrusion approach for photoactive vegetable oil acrylates produced in one-step synthesis	5
Molecular engineering of complexation between RNA and biodegradable cationic gemini surfactants: role of the hydrophobic chain length	5