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 2021-04-01 to 2025-04-01.)

Article	Citations
The preparation of flame-retardant materials with complex shapes based on a dual-modulus network strategy	64
Investigating the design of macromolecular-based inks for two-photon 3D laser printing	60
Understanding stable adsorption states in flexible soft porous coordination polymers through free energy profiles	38
Mechanistic understanding of efficient electrocatalytic hydrogen evolution reaction on a 2D monolayer WSSe Janus transition metal dichalcogenide	36
Bis-ferrocenyl-hydrazide metal complexes: studying electronic functional groups as newly potent homogeneous photocatalysts for C(sp³)–H and C(sp²)–H bond oxidation utilizing visi	33
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Accessing accelerated molecular diffusion by nanopore alignment in a MOF thin film	25
Design and engineering of neuroglobin to catalyze the synthesis of indigo and derivatives for textile dyeing	24
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Twisted tetrathiafulvalene crystals	23
A review of 3D printing technology for rapid medical diagnostic tools	22
Following the crystal growth of anthradithiophenes through atomistic molecular dynamics simulations and graph characterization	22
Synthesis, characterization, and investigation of capacitance and redox properties of self-assembled Phe–Phe with ferrocene conjugates	21
Development of hybrid coarse-grained atomistic models for rapid assessment of local structuring of polymeric semiconductors	21
Insertion free energy of PAP[5] water channels into block copolymer membranes	20
Computational characterization of charge transport resiliency in molecular solids	20
Application of transfer learning to predict diffusion properties in metal–organic frameworks	18
Activating the p53 anti-cancer pathway by targeting the MDM2/MDMX dimer interface with short peptide segments: a computational peptide design experiment	18
The ridge integration method and its application to molecular sieving, demonstrated for gas purification via graphdiyne membranes	18
BaO-doped silicate and borosilicate glasses for enhanced chemical durability: molecular dynamics simulations based strategy for glass design	18
Design of LCST-type phase separation of poly(4-hydroxystyrene)	17

The persistence length of linear surfactants modulates the self-assembly of reverse micelles and their diffusion in nonpolar solvents	16
Democratizing the rapid screening of protein expression for materials development	15
Cyclotriguaiacyclene-functionalized trans-cinnamic acid with alkyl arms: an efficient supramolecular system for solar cell and liquid crystalline applications	15
Optimizing the structure and performance of biomimetic water channels	15
The fabrication of conductive material-decorated hydrogels for tissue repair	15
Si₅-pentagonal rings and Y-shaped Si₄building blocks in Li₃₂Si₁₈system: similarities with the crystalline Zintl phase Li₁₂Si₇	15
Fluoride-regulated colorimetric and fluorometric switch through B–F dynamic covalent reactions of AIEgens	14
Alignment and photooxidation dynamics of a perylene diimide chromophore in lipid bilayers	14
A review on fabrication, actuation, and application of magnetic force driven, light driven and DNA nano/microrobots in modern theranostics	14
Mixing ligands to enhance gas uptake in polyMOFs	14
A new approach to enhance the performance of phthalonitrile: study of carborane curing agents with dual functions	13
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Dynamic monitoring of epoxy reactions and modulus evaluation by a multispectral approach	13
Describing the adsorption of doxorubicin on a PAMAM dendrimer by ab initio calculations	13
Development of a light-responsive fluorinated poly(arylene ether) copolymer containing azobenzene groups in the main polymer chain	13
Data-driven models for predicting intrinsically disordered protein polymer physics directly from composition or sequence	13
A physics-inspired approach to the understanding of molecular representations and models	13
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A molecular-design approach for selective sulfate separation from competitive acidic and alkaline aqueous media	12
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Hard carbon derived from Physalis alkekengi L. husks as a stable anode for sodium-ion batteries	11
Extrapolative machine learning models for copolymers	11
Fabrication of a photothermal antibacterial platform for bacterial infectious skin wound healing: a review	11
Biobased copoly(acetal-triazole)s with tunable degradable properties	11
Selective mineralization at hydrogel interface induced by fusion between peptide hydrogels	11
Is DFT enough? Towards accurate high-throughput computational screening of azobenzenes for molecular solar thermal applications	10
Contents list	10
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Graph-based networks for accurate prediction of ground and excited state molecular properties from minimal features	10
Contents list	10
Heterogeneous nucleation and growth of MOF crystals on polymer substrate to fabricate chitosan/ZIF-8 hydrogels for efficient capture of CO₂	10
Multi-site esterification: a tunable, reversible strategy to tailor therapeutic peptides for delivery	10
Bayesian optimization for material discovery processes with noise	10
Factors influencing the catalytic activity of metal-dependent histidine-rich peptides: sequence, conformation, stereochemistry, self-assembly or their interplay?	9
Targeting Pseudomonas aeruginosa MvfR in the battle against biofilm formation: a multi-level computational approach	9
Rational design of water-harvesting hydrogels	9
Charge transport and antiferromagnetic ordering in nitroxide radical crystals	9
Polymer–solvent interactions as a tool to engineer material properties	9
Effect of fluorine atoms in flexible chains on the phase transitions and photophysical behavior of D–π–A-type 4-alkoxy-4′-cyanodiphenylacetylene	8
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Design, synthesis, structural analysis and quantum chemical insight into the molecular structure of coumarin derivatives	8
Innovative strategies for the quantitative modeling of blood–brain barrier (BBB) permeability: harnessing the power of machine learning-based q-RASAR approach	8

Post engineering of a chemically stable MOF for selective and sensitive sensing of nitric oxide	8
A generalized machine learning model for predicting ionic conductivity of ionic liquids	8
Synthesis of rod-shaped nano-hydroxyapatites using Aloe vera plant extract and their characterization	8
Chiral nematic liquid crystal droplets as a basis for sensor systems	8
Contents list	8
3D-printed, configurable, paper-based, and autonomous multi-organ-on-paper platforms	8
Stable fabrication of internal micro-channels in polymers based on a thermal-electric coupling field	8
Stimuli-responsive structure–property switchable polymer materials	7
Contents list	7
Effects of MOF linker rotation and functionalization on methane uptake and diffusion	7
Bio-based adenine-containing copolyimides with high switching temperatures and high-strain storage	7
Front cover	7
Self-assembled monolayers as hole-transporting materials for inverted perovskite solar cells	7
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Contents list	7
Promising vaccine models against astrovirus MLB2 using integrated vaccinomics and immunoinformatics approaches	7
Mesoscale modelling of polymer-mediated adhesion: application to tack tests	7
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Electron and ion transport in semi-dilute conjugated polyelectrolytes: view from a coarse-grained tight binding model	6
Exploitation of active site flexibility-low temperature activity relation for engineering broad range temperature active enzymes	6
Outstanding Reviewers for Molecular Systems Design & Engineering in 2023	6
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Designing molecules with a high-spin (quintet,S= 2) ground state for magnetic and spintronic applications	6
A systematic DFT screening of cationic faujasite-type zeolites for the adsorption of NO, NO₂ and H₂O	6
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Protein crystallisation with gas microbubbles as soft template in a microfluidic device	6
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Application of automated network generation for retrosynthetic planning of potential corrosion inhibitors	5
Metal–organic framework clustering through the lens of transfer learning	5
Two-photon microprinting of 3D emissive structures using tetraazaperylene-derived fluorophores	5
Liquid metal–polymer nano-microconjugations as an injectable and photo-activatable drug carrier	5
Computational-assisted molecular design, synthesis and application of benzobisthiadiazole-based near-infrared dye in electrowetting displays	5
Development of xanthan gum-based solid desiccants for the extraction of water vapors from humid air	5
Improving DNA aptamers against a heart failure protein biomarker using structure-guided random mutation approaches for colourimetric biosensor development	5
Machine learning-based epoxy resin property prediction	5
Recent advances in metal–organic frameworks for lubrication	5
Early detection of SARS-CoV-2 with functionalized gold and molecularly imprinted polymeric nanoparticles: a mini review	5
Design and engineering of an artificial disulfide bond in human cytochrome c to regulate the protein structure and function	5
Effect of intra-cyclohexane rings in H-shaped reactive molecules on the negative dispersion of optical retardation	5
Elucidating the interplay between entropy-driven and patch-mediated bonding in directing nanoscale assemblies	5
Construction of amide-bonded supramolecular multifunctional fillers towards boosted self-healing, thermal conductivity and dielectric properties	5
Self-supervised graph neural networks for polymer property prediction	5
Deep eutectic solvent boosted ruthenium catalysts for acetylene hydrochlorination	5
Graphene in rubber formulations: a comprehensive review and performance optimization insights	5
Dehydration induced selective ion trapping by topology constrained atomically thin graphene-crown membranes	5
Bio-inspired dry adhesive pads using multi-walled carbon nanotube/polydimethylsiloxane composites for efficient wafer transfer robot arms in smart factories	5
All-atom molecular dynamics simulation of structure, dynamics and mechanics of elastomeric polymer materials in a wide range of pressure and temperature	5
On the design of optimal computer experiments to model solvent effects on reaction kinetics	5
Design strategy and molecular level understanding: hole transport materials with suitable transition dipole orientation for OLEDs	5
Polymer configuration conversion mechanism in dynamically stable interface of silicon anodes	5