OOIR: Observatory of International Research

Papers

(The TQCC of Molecular Systems Design & Engineering is 4. 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 2021-02-01 to 2025-02-01.)

Article	Citations
Stable fabrication of internal micro-channels in polymers based on a thermal-electric coupling field	50
Targeting Pseudomonas aeruginosa MvfR in the battle against biofilm formation: a multi-level computational approach	48
Development of a light-responsive fluorinated poly(arylene ether) copolymer containing azobenzene groups in the main polymer chain	37
A molecular-design approach for selective sulfate separation from competitive acidic and alkaline aqueous media	30
Computational characterization of charge transport resiliency in molecular solids	28
Chiral nematic liquid crystal droplets as a basis for sensor systems	28
Contents list	26
Front cover	26
Activating the p53 anti-cancer pathway by targeting the MDM2/MDMX dimer interface with short peptide segments: a computational peptide design experiment	23
Front cover	22
Front cover	21
Polymer–solvent interactions as a tool to engineer material properties	21
Accessing accelerated molecular diffusion by nanopore alignment in a MOF thin film	19
Si₅-pentagonal rings and Y-shaped Si₄building blocks in Li₃₂Si₁₈system: similarities with the crystalline Zintl phase Li₁₂Si₇	19
The ridge integration method and its application to molecular sieving, demonstrated for gas purification via graphdiyne membranes	18
Twisted tetrathiafulvalene crystals	17
Back cover	17
Development of hybrid coarse-grained atomistic models for rapid assessment of local structuring of polymeric semiconductors	16
A physics-inspired approach to the understanding of molecular representations and models	16
Effect of fluorine atoms in flexible chains on the phase transitions and photophysical behavior of D–π–A-type 4-alkoxy-4′-cyanodiphenylacetylene	16
Post engineering of a chemically stable MOF for selective and sensitive sensing of nitric oxide	15
Selective mineralization at hydrogel interface induced by fusion between peptide hydrogels	14
A generalized machine learning model for predicting ionic conductivity of ionic liquids	14
Back cover	14
The fabrication of conductive material-decorated hydrogels for tissue repair	13

Innovative strategies for the quantitative modeling of blood–brain barrier (BBB) permeability: harnessing the power of machine learning-based q-RASAR approach	13
Biobased copoly(acetal-triazole)s with tunable degradable properties	13
Alignment and photooxidation dynamics of a perylene diimide chromophore in lipid bilayers	13
Inside front cover	13
Heterogeneous nucleation and growth of MOF crystals on polymer substrate to fabricate chitosan/ZIF-8 hydrogels for efficient capture of CO₂	13
Dynamic monitoring of epoxy reactions and modulus evaluation by a multispectral approach	12
Back cover	12
Contents list	12
Contents list	12
Contents list	12
Rational design of water-harvesting hydrogels	12
Back cover	12
Back cover	12
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	12
Contents list	12
Contents list	11
Back cover	11
The persistence length of linear surfactants modulates the self-assembly of reverse micelles and their diffusion in nonpolar solvents	11
Back cover	11
Design of LCST-type phase separation of poly(4-hydroxystyrene)	10
Fluoride-regulated colorimetric and fluorometric switch through B–F dynamic covalent reactions of AIEgens	10
Understanding stable adsorption states in flexible soft porous coordination polymers through free energy profiles	10
Insertion free energy of PAP[5] water channels into block copolymer membranes	10
A review of 3D printing technology for rapid medical diagnostic tools	10
Optimizing the structure and performance of biomimetic water channels	9
Data-driven models for predicting intrinsically disordered protein polymer physics directly from composition or sequence	9
Fabrication of a photothermal antibacterial platform for bacterial infectious skin wound healing: a review	9
A new approach to enhance the performance of phthalonitrile: study of carborane curing agents with dual functions	9
A review on fabrication, actuation, and application of magnetic force driven, light driven and DNA nano/microrobots in modern theranostics	9
Design and engineering of neuroglobin to catalyze the synthesis of indigo and derivatives for textile dyeing	9
Contents list	9
Multi-site esterification: a tunable, reversible strategy to tailor therapeutic peptides for delivery	8
Mixing ligands to enhance gas uptake in polyMOFs	8
Mechanistic understanding of efficient electrocatalytic hydrogen evolution reaction on a 2D monolayer WSSe Janus transition metal dichalcogenide	8
Contents list	8
Synthesis, characterization, and investigation of capacitance and redox properties of self-assembled Phe–Phe with ferrocene conjugates	8
Following the crystal growth of anthradithiophenes through atomistic molecular dynamics simulations and graph characterization	8
Application of transfer learning to predict diffusion properties in metal–organic frameworks	8
3D-printed, configurable, paper-based, and autonomous multi-organ-on-paper platforms	8
Hard carbon derived from Physalis alkekengi L. husks as a stable anode for sodium-ion batteries	8
Investigating the design of macromolecular-based inks for two-photon 3D laser printing	7
Bayesian optimization for material discovery processes with noise	7
Cyclotriguaiacyclene-functionalized trans-cinnamic acid with alkyl arms: an efficient supramolecular system for solar cell and liquid crystalline applications	7
Democratizing the rapid screening of protein expression for materials development	7
BaO-doped silicate and borosilicate glasses for enhanced chemical durability: molecular dynamics simulations based strategy for glass design	7
Is DFT enough? Towards accurate high-throughput computational screening of azobenzenes for molecular solar thermal applications	7
Remediation of pharmaceuticals from wastewater via computationally selected molecularly imprinted polymers	6
Bayesian optimization of the composition of the lanthanide metal–organic framework MIL-103 for white-light emission	6
Stimuli-responsive structure–property switchable polymer materials	6
Core–shell magnetic nanoparticles deliver singlet oxygen for mild oxidations: rechargeable, removable, reusable	6

Charge transport and antiferromagnetic ordering in nitroxide radical crystals	6
Graph-based networks for accurate prediction of ground and excited state molecular properties from minimal features	6
Extrapolative machine learning models for copolymers	6
Contents list	6
Synthesis, physical properties, and OFET characteristics of a propeller-shaped molecule with a dithiarubicene blade	6
State-of-the-art UV-assisted 3D printing via a rapid syringe-extrusion approach for photoactive vegetable oil acrylates produced in one-step synthesis	6
Synthesis of rod-shaped nano-hydroxyapatites using Aloe vera plant extract and their characterization	6
Protein crystallisation with gas microbubbles as soft template in a microfluidic device	6
Factors influencing the catalytic activity of metal-dependent histidine-rich peptides: sequence, conformation, stereochemistry, self-assembly or their interplay?	6
Promising vaccine models against astrovirus MLB2 using integrated vaccinomics and immunoinformatics approaches	6
Machine learning-based epoxy resin property prediction	6
A 2,7-dichlorofluorescein derivative to monitor microcalcifications	6
Simple lattice model of surface-confined metal–organic networks consisting of linear nitrogen-bearing molecules and transition metals	6
Identification of novel candidates for inhibition ofLasR, a quorum-sensing receptor of multidrug resistantPseudomonas aeruginosa, through a specialized multi-levelin silicoapproac	6
Design, synthesis, structural analysis and quantum chemical insight into the molecular structure of coumarin derivatives	6
Self-assembled monolayers as hole-transporting materials for inverted perovskite solar cells	6
Describing the adsorption of doxorubicin on a PAMAM dendrimer by ab initio calculations	6
Back cover	6
All-atom molecular dynamics simulation of structure, dynamics and mechanics of elastomeric polymer materials in a wide range of pressure and temperature	5
Deep eutectic solvent boosted ruthenium catalysts for acetylene hydrochlorination	5
Accelerating multicomponent phase-coexistence calculations with physics-informed neural networks	5
Wireframe DNA origami nanostructure with the controlled opening of edges	5
Additive manufacturing: modular platform for 3D printing fluid-containing monoliths	5
Molecular engineering of complexation between RNA and biodegradable cationic gemini surfactants: role of the hydrophobic chain length	5
Columnar liquid crystals as stability enhancing hole transport layers for Ruddlesden–Popper perovskite optoelectronics	5
Broadband absorption and light-energy transfer in a phenyl-core thiophene dendrimer with multiple π-conjugations	5
Back cover	5
Graphene in rubber formulations: a comprehensive review and performance optimization insights	5
Development of xanthan gum-based solid desiccants for the extraction of water vapors from humid air	5
Elucidating the interplay between entropy-driven and patch-mediated bonding in directing nanoscale assemblies	5
Unveiling the role of structure–property correlation and its validation towards engineering the application potential of sol–gel derived mesoporous gamma-alumina	5
D–A–D structured triphenylamine fluorophore with bright dual-state emission for reversible mechanofluorochromism and trace water detection	5
Design and engineering of an artificial disulfide bond in human cytochrome c to regulate the protein structure and function	5
Front cover	5
Electron and ion transport in semi-dilute conjugated polyelectrolytes: view from a coarse-grained tight binding model	5
Correlation of self-assembly and thermal conducting properties of PEG-backbone polyether with a room temperature mesophase	5
Rational design of antimicrobial peptides: an optimization approach	5
Design, biomimetic synthesis, and tumor photothermal therapy of peptide-based two-dimensional photothermal conversion nanomaterials	5
Thermal behavior and polymorphism of 2,9-didecyldinaphtho[2,3-b:2′,3′-f]thieno[3,2-b]thiophene thin films	5
Dehydration induced selective ion trapping by topology constrained atomically thin graphene-crown membranes	5
Self-organizing maps as a data-driven approach to elucidate the packing motifs of perylene diimide derivatives	5
Back cover	4
A systematic DFT screening of cationic faujasite-type zeolites for the adsorption of NO, NO₂ and H₂O	4
Front cover	4
Front cover	4
Inside front cover	4
Back cover	4
Contents list	4
A computational framework for evaluating molecular dynamics potential parameters employing quantum mechanics	4
Aggregation-induced enhanced fluorescence by hydrogen bonding in π-conjugated tricarbocycles with a CF₂CF₂-containing cyclohexa-1,3-diene skeleton	4
Exploring the oxygen evolution electrocatalysis of an amine-based cobalt metal–organic framework	4
Front cover	4
Dinuclear indium phthalocyanine doped in PMMA glass used as nonlinear optical limiter	4
Recent advances in metal–organic frameworks for lubrication	4
Effect of intra-cyclohexane rings in H-shaped reactive molecules on the negative dispersion of optical retardation	4
Application of automated network generation for retrosynthetic planning of potential corrosion inhibitors	4
Outstanding Reviewers for Molecular Systems Design & Engineering in 2023	4
Front cover	4
CF₃ H-bonding locked aromatic stacking of picric acid with mechanofluorochromic fluorophores: highly selective reusable sensor and rewritable fluorescence platform	4
Exciplex-forming cohost systems with highly twisted hexaphenylbenzene-core donors for high-efficiency orange and red OLEDs	4
Front cover	4
Effects of MOF linker rotation and functionalization on methane uptake and diffusion	4
Back cover	4
Design and engineering of graphene nanostructures as independent solar-driven photocatalysts for emerging applications in the field of energy and environment	4
Front cover	4
Contents list	4
Back cover	4
Exploitation of active site flexibility-low temperature activity relation for engineering broad range temperature active enzymes	4
Contents list	4
Aqueous microgels with engineered hydrophobic nano-domains	4
Terbium-modified two-dimensional zirconium-based metal–organic frameworks for photoluminescence detection of nitrite	4
Iron oxide – poly(m-anthranilic acid)–poly(ε-caprolactone) electrospun composite nanofibers: fabrication and properties	4