Molecular Systems Design & Engineering

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
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
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
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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
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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
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
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
A quantum chemical assessment on the sensing ability of porphyrins and phthalocyanines towards volatile organic compounds using density functional theory investigations	13
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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
Molecular analysis and design using generative artificial intelligence via multi-agent modeling	12
Styrene–butadiene–styrene-based stretchable electrospun nanofibers by carbon nanotube inclusion	11
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Current rectification by nanoparticles in bipolar nanopores	11
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Few-monolayer Ga film on Si(111): illusive gallenene formation and localization instead of superconductivity	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
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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
Ion-pair receptors based on tripodal building blocks: perspective on cooperative recognition and extraction of inorganic salts	9
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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Machine learning prediction of self-assembly and analysis of molecular structure dependence on the critical packing parameter	8
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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	8
First-principles study on electrocatalytic CO2 reduction by 2D TM3(HATNA)2: products and mechanism	8
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Correction: Describing the adsorption of doxorubicin on a PAMAM dendrimer by ab initio calculations	7
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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Broadband absorption and light-energy transfer in a phenyl-core thiophene dendrimer with multiple π-conjugations	7
Mesoscale modelling of polymer-mediated adhesion: application to tack tests	7
Percolation of co-continuous domains in tapered copolymer networks	7
Is DFT enough? Towards accurate high-throughput computational screening of azobenzenes for molecular solar thermal applications	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
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Synthesis and theoretical studies of the conformational behaviour of N-vinylcaprolactam/N-vinylimidazole copolymers in selective solvent	6
Conformal electrodeposition of ultrathin polymeric films with tunable properties from dual-functional monomers	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
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
Unexpected reversal of reactivity in organic functionalities when immobilized together in a metal–organic framework (MOF)	4
Impact of composition ratio of donor and acceptor moieties in conjugated polymer: optical and electrochemical properties	4
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A review on fabrication, actuation, and application of magnetic force driven, light driven and DNA nano/microrobots in modern theranostics	4
Outstanding Reviewers for Molecular Systems Design & Engineering in 2024	4
Democratizing the rapid screening of protein expression for materials development	4
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Toward understanding biomolecular materials comprising intrinsically disordered proteins via simulation and experiment	4
Reweighting configurations generated by transferable, machine learned models for protein sidechain backmapping	4
WHO said what? Non-robust standards in citing WHO and EPA drinking water guidelines	4

Empowering tomorrow's medicine: energy-driven micro/nano-robots redefining biomedical applications	4
Design of biomaterials through direct ring-opening metathesis polymerisation of functionalised cyclic alkenes	4
Promising vaccine models against astrovirus MLB2 using integrated vaccinomics and immunoinformatics approaches	4
Development of a light-responsive fluorinated poly(arylene ether) copolymer containing azobenzene groups in the main polymer chain	4
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Accurate calculation of second osmotic virial coefficients of proteins using mixed Poisson–Boltzmann and extended DLVO theory	4
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Machine learning highlights chemistry as the key factor in metal–organic frameworks for atmospheric water harvesting	4
Cationic and radical polymerization using a boron–thienothiophene–triphenylamine based D–π–A type photosensitizer under white LED irradiation	4
Insights into controlling bacterial cellulose nanofiber film properties through balancing thermodynamic interactions and colloidal dynamics	4
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Molecular bioengineering: computational tools, smart materials, and therapeutic systems	4
Incorporating chemical information in matrix completion for efficient prediction of multidimensional tunneling corrections	4
A luminescent cationic MOF and its polymer composite membrane elicit selective sensing of antibiotics and pesticides in water	4
Theoretical design of molecularly imprinted polypyrrole biosensor for the detection of renal failure biomarkers	4
Reducing defect density in UiO-68–CHO is key for its efficient and reliable post-synthetic modification	4
Laterally shifted dipole effect on the three-dimensional microstructures of Janus magnetic colloidal suspensions	4
Construction of an organic cage-based porous ionic liquid using an aminal tying strategy	3
Tailoring 6FDA-based click cross-linked membranes: modular synthesis and tunable gas separation	3
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DORA-XGB: an improved enzymatic reaction feasibility classifier trained using a novel synthetic data approach	3
Ensuring Structural Fidelity of Generated Polymers with PoGE	3
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Wireframe DNA origami nanostructure with the controlled opening of edges	3
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On the design of optimal computer experiments to model solvent effects on reaction kinetics	3
Tuning zwitterionic polymer interactions with water and ice through side-chain engineering	3
A Zn(ii) pillared-layer ultramicroporous metal–organic framework with matching molecular pockets for C2H2/CO2 separation	3
Time-resolved operando analysis of the pyrolysis of a PECVD-deposited siloxane polymer using a combined DRIFTS–MS system	3
Design strategy and molecular level understanding: hole transport materials with suitable transition dipole orientation for OLEDs	3
Designing porous molecularly imprinted polymers via simulation of pre-polymerisation mixtures: a case study with trinitrotoluene	3
Iron oxide – poly(m-anthranilic acid)–poly(ε-caprolactone) electrospun composite nanofibers: fabrication and properties	3
Simulation and experimental evaluation of a freestanding triboelectric layer nanogenerator for self-powered electronics	3
Zr-containing UiO-66 metal–organic frameworks as efficient heterogeneous catalysts for glycerol valorization: synthesis of hyacinth and other glyceryl acetal fragrances	3
Machine learning-based epoxy resin property prediction	3
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Casting light on molecular motions: controlling optical signal outputs of mechanically interlocked molecules	3
Soft material engineered synthetic polymer membranes: bridging design and application	2
Tuning the photophysical properties of ESIPT active unsymmetrical azine dyes by the change in the substituent and solvent: TD-PBE0 and TD-CAM-B3LYP studies	2
Evaluating the CO 2 capture performance of a “phase-change” metal–organic framework in a pressure-vacuum swing adsorption process	2
The evolution of antifreeze proteins and the inspiration for the development of novel antifreeze materials	2
Effect of substitution position of dibenzofuran-terminated robust hole-transporters on physical properties and TADF OLED performances	2
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Substituent effect on controlled release of fragrant aldehydes from pH-triggered nicotinoylhydrazone-based precursors	2
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Synthesis, structure and stimulus-responsive properties of a metallogel of a designer ferrocene appended peptide mimetic	2
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Molecular insights into the hydration of zwitterionic polymers	2
Efficient and strategical installations of quaternary ammonium groups in metal–organic frameworks for hydroxide conductivity	2
Influence of metal-coordinating comonomers on the coordination structure and binding in magnetic poly(ionic liquid)s	2
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Multifaceted mutational immunotherapeutic approach to design therapeutic mAbs to combat monkeypox disease via integrated screening algorithms and antibody engineering	2
Functionalisation of conjugated macrocycles with type I and II concealed antiaromaticity via cross-coupling reactions	2
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Unraveling the impact of template geometry and confinement on template-assisted self-assembly of nanoparticles	2
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Computational screening analysis of iron zeolites for selectively capturing NOx and CO over H2O and CO2	2
Nanostructured liquid-crystalline ion conductors based on linear carbonate moieties: effects of oligooxyethylene and alkylene spacers on self-assembled properties and ionic conductivities	2
Evolution of free volume elements in amorphous polymers undergoing uniaxial deformation: a molecular dynamics simulations study	2
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Chiral self-organization of the TPPS4 porphyrin assisted by molecular rotations	2
Controlling the photochromism of zirconium pyromellitic diimide-based metal–organic frameworks through coordinating solvents	2
Adsorption variations on the Ni(111) surface: electron density diversity from oxygen-containing functional groups	2
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Augmentation of inductive effects through short range intramolecular hydrogen bonds for the improvement of cooperativity of trimeric rosettes	2
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Design of LCST-type phase separation of poly(4-hydroxystyrene)	1
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Bio-inspired dry adhesive pads using multi-walled carbon nanotube/polydimethylsiloxane composites for efficient wafer transfer robot arms in smart factories	1
Computational-assisted molecular design, synthesis and application of benzobisthiadiazole-based near-infrared dye in electrowetting displays	1
Fabrication of a photothermal antibacterial platform for bacterial infectious skin wound healing: a review	1
Design and engineering of an artificial disulfide bond in human cytochrome c to regulate the protein structure and function	1
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Data-driven models for predicting intrinsically disordered protein polymer physics directly from composition or sequence	1
Rational design of water-harvesting hydrogels	1
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Accelerating multicomponent phase-coexistence calculations with physics-informed neural networks	1
Exploitation of active site flexibility-low temperature activity relation for engineering broad range temperature active enzymes	1
Designing molecules with a high-spin (quintet,S= 2) ground state for magnetic and spintronic applications	1
Describing the adsorption of doxorubicin on a PAMAM dendrimer by ab initio calculations	1
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Mechanistic understanding of efficient electrocatalytic hydrogen evolution reaction on a 2D monolayer WSSe Janus transition metal dichalcogenide	1
Molecular dynamics simulation of oil–water flow behavior in single and double nanochannels	1
Outstanding Reviewers for Molecular Systems Design & Engineering in 2023	1
Rational design of antimicrobial peptides: an optimization approach	1
Dehydration induced selective ion trapping by topology constrained atomically thin graphene-crown membranes	1