Molecular Systems Design & Engineering

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
Development of hybrid coarse-grained atomistic models for rapid assessment of local structuring of polymeric semiconductors	21
Synthesis, characterization, and investigation of capacitance and redox properties of self-assembled Phe–Phe with ferrocene conjugates	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
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
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
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
Fluoride-regulated colorimetric and fluorometric switch through B–F dynamic covalent reactions of AIEgens	14
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
A new approach to enhance the performance of phthalonitrile: study of carborane curing agents with dual functions	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
Graph-based networks for accurate prediction of ground and excited state molecular properties from minimal features	10
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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
Is DFT enough? Towards accurate high-throughput computational screening of azobenzenes for molecular solar thermal applications	10
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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
Factors influencing the catalytic activity of metal-dependent histidine-rich peptides: sequence, conformation, stereochemistry, self-assembly or their interplay?	9
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

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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
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
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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
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Self-assembled monolayers as hole-transporting materials for inverted perovskite solar cells	7
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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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Stimuli-responsive structure–property switchable polymer materials	7
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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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
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
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
Simple lattice model of surface-confined metal–organic networks consisting of linear nitrogen-bearing molecules and transition metals	4
Additive manufacturing: modular platform for 3D printing fluid-containing monoliths	4
Design and engineering of graphene nanostructures as independent solar-driven photocatalysts for emerging applications in the field of energy and environment	4
Correction: Describing the adsorption of doxorubicin on a PAMAM dendrimer by ab initio calculations	4
Exploring the oxygen evolution electrocatalysis of an amine-based cobalt metal–organic framework	4
Exciplex-forming cohost systems with highly twisted hexaphenylbenzene-core donors for high-efficiency orange and red OLEDs	4
A computational framework for evaluating molecular dynamics potential parameters employing quantum mechanics	4
Percolation of co-continuous domains in tapered copolymer networks	4
Sustainable functionalization of carbon black via dry ball milling	4
Changing the surface properties with a “click”: functionalization of DLP-printed structures exploiting residual acrylate functions	4
Columnar liquid crystals as stability enhancing hole transport layers for Ruddlesden–Popper perovskite optoelectronics	4
Thermal behavior and polymorphism of 2,9-didecyldinaphtho[2,3-b:2′,3′-f]thieno[3,2-b]thiophene thin films	4
Aqueous microgels with engineered hydrophobic nano-domains	4
Molecular design of protein-based materials – state of the art, opportunities and challenges at the interface between materials engineering and synthetic biology	4
Correlation of self-assembly and thermal conducting properties of PEG-backbone polyether with a room temperature mesophase	4
TD-DFT study of the excited state intramolecular proton transfer (ESIPT) mechanism and photophysical properties in coumarin–benzothiazole derivatives: substitution and solvent effects	4
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Broadband absorption and light-energy transfer in a phenyl-core thiophene dendrimer with multiple π-conjugations	4
Aggregation-induced enhanced fluorescence by hydrogen bonding in π-conjugated tricarbocycles with a CF2CF2-containing cyclohexa-1,3-diene skeleton	4
Self-organizing maps as a data-driven approach to elucidate the packing motifs of perylene diimide derivatives	4
Digital light processing 3D printing of hydrogels: a minireview	4
Multimodal generative neural networks and molecular dynamics based identification of PDK1 PIF-pocket modulators	4
Molecular engineering of complexation between RNA and biodegradable cationic gemini surfactants: role of the hydrophobic chain length	4
Core–shell magnetic nanoparticles deliver singlet oxygen for mild oxidations: rechargeable, removable, reusable	4
Synthesis, physical properties, and OFET characteristics of a propeller-shaped molecule with a dithiarubicene blade	4
Iron oxide – poly(m-anthranilic acid)–poly(ε-caprolactone) electrospun composite nanofibers: fabrication and properties	4
D–A–D structured triphenylamine fluorophore with bright dual-state emission for reversible mechanofluorochromism and trace water detection	4
Accelerating multicomponent phase-coexistence calculations with physics-informed neural networks	4
4D printing of light activated shape memory polymers with organic dyes	4
An experimental evidence for the key role of diphenylalanine in fibril formation	4
A 2,7-dichlorofluorescein derivative to monitor microcalcifications	4
Tailoring 6FDA-based click cross-linked membranes: modular synthesis and tunable gas separation	4
CF3 H-bonding locked aromatic stacking of picric acid with mechanofluorochromic fluorophores: highly selective reusable sensor and rewritable fluorescence platform	4
Unveiling the role of structure–property correlation and its validation towards engineering the application potential of sol–gel derived mesoporous gamma-alumina	4
Remediation of pharmaceuticals from wastewater via computationally selected molecularly imprinted polymers	4
Dual responsive fluorescence switching of organohydrogel towards base/acid	4
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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	3
Dinuclear indium phthalocyanine doped in PMMA glass used as nonlinear optical limiter	3
State-of-the-art UV-assisted 3D printing via a rapid syringe-extrusion approach for photoactive vegetable oil acrylates produced in one-step synthesis	3
Identification of novel candidates for inhibition ofLasR, a quorum-sensing receptor of multidrug resistantPseudomonas aeruginosa, through a specialized multi-levelin silicoapproac	3
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Design, biomimetic synthesis, and tumor photothermal therapy of peptide-based two-dimensional photothermal conversion nanomaterials	3
Bayesian optimization of the composition of the lanthanide metal–organic framework MIL-103 for white-light emission	3
Wireframe DNA origami nanostructure with the controlled opening of edges	3
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Terbium-modified two-dimensional zirconium-based metal–organic frameworks for photoluminescence detection of nitrite	3
A bio-inspired approach to engineering water-responsive, mechanically-adaptive materials	3
Rational design of antimicrobial peptides: an optimization approach	3
Identification of novel aptamers targeting cathepsin B-overexpressing prostate cancer cells	3
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Outstanding Reviewers for Molecular Systems Design & Engineering in 2021	3
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Zr-containing UiO-66 metal–organic frameworks as efficient heterogeneous catalysts for glycerol valorization: synthesis of hyacinth and other glyceryl acetal fragrances	2
Tuning hydrophobic composition in terpolymer-based anion exchange membranes to balance conductivity and stability	2
Supramolecular charge transfer adducts of rare earth 3,5-dinitrobenzoates and diaminodurene: a new approach to increasing spin density in lanthanide complexes	2
Synthesis and theoretical studies of the conformational behaviour of N-vinylcaprolactam/N-vinylimidazole copolymers in selective solvent	2
Corrosion inhibitor screening for AA6014 aluminum alloy under different ambient conditions using a novel multielectrode methodology	2
Machine learning assisted identification of the matched energy level of materials for high open circuit voltage in binary organic solar cells	2
Augmentation of inductive effects through short range intramolecular hydrogen bonds for the improvement of cooperativity of trimeric rosettes	2
Demystifying the two-sided role of inorganic halides in the structure and performance of Ziegler–Natta catalysts	2
Metal–organic framework-derived semiconductors for photocatalytic hydrogen production	2
Active learning of polarizable nanoparticle phase diagrams for the guided design of triggerable self-assembling superlattices	2
A quantum chemical assessment on the sensing ability of porphyrins and phthalocyanines towards volatile organic compounds using density functional theory investigations	2
Rationally designed foldameric adjuvants enhance antibiotic efficacy via promoting membrane hyperpolarization	2
Light-activation of molecular motors in polymersomes	2
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Computational discovery of high charge mobility self-assembling π-conjugated peptides	2
Casting light on molecular motions: controlling optical signal outputs of mechanically interlocked molecules	2
DORA-XGB: an improved enzymatic reaction feasibility classifier trained using a novel synthetic data approach	2
Green synthesis of a thermo/photochromic doped cellulose polymer: a biocompatible film for potential application in cold chain visual tracking	2
Band gap engineering in pyridyl-functionalized two-dimensional (2D) CuSCN coordination polymers	2
Mixed membrane matrices (MMMs) based on Nafion® pristine/defected-UiO-66(Zr) MOFs: assessment of the effects of dopants on cluster morphology	2
A Zn(ii) pillared-layer ultramicroporous metal–organic framework with matching molecular pockets for C2H2/CO2 separation	2
Monitoring the dependence of the photovoltaic properties of dye-sensitized solar cells from the structure of D–A–π–A-type sensitizers with a 9-(p-tolyl)-2,3,4,4a,9,9a-hexahydro-1H-1,4-me	2
In silicostudy of the binding of daunomycin and phenylalanine transfer RNA: probe molecular recognition for structure-based drug design	2
Time-resolved operando analysis of the pyrolysis of a PECVD-deposited siloxane polymer using a combined DRIFTS–MS system	2
Influence of anions on the synthesis of Cu(i)-based coordination polymers along with a series of derived materials for selective photocatalytic properties	2
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	2
Formation mechanism of anisotropic gelatin hydrogel by self-assembly on oriented templates	2
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Theoretical insights into the compatibility of template-monomer-crosslinker-solvent for cortisol molecularly imprinted polymer pre-polymerization	2
Peripherally and non-peripherally carboxylic acid substituted Cu(ii) phthalocyanine/reduced graphene oxide nanohybrids for hydrogen evolution reaction catalysts	2
Molecular understanding of the impacts of structural characteristics on ethanol adsorption performance for adsorption heat pumps	2
Boron subphthalocyanine axial groups: a comprehensive set for studying the tuning of photophysical and electrochemical properties	2
Heteroatoms chemical tailoring of aluminum nitrite nanotubes as biosensors for 5-hydroxyindole acetic acid (a biomarker for carcinoid tumors): insights from a computational study	2
Predictive design of ordered mesoporous silica with well-defined, ultra-large mesopores	2
DNA nanostar structures with tunable auxetic properties	2
Predicting mixing free energy using mutual ghosting	2
Tight-binding model describes frontier orbitals of non-fullerene acceptors	2
Single junction binary and ternary polymer solar cells-based D–A structured copolymer with low lying HOMO energy level and two nonfullerene acceptors	2
Host–guest cooperative bridged bicyclopolyynic (BBP) open-molecular cages with optical-switching properties	2
Sequential design of adsorption simulations in metal–organic frameworks	2
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	2
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Theoretical design of imprinted albumin against foodborne toxins	2