Molecular Systems Design & Engineering

Article	Citations
Selective mineralization at hydrogel interface induced by fusion between peptide hydrogels	90
Si5-pentagonal rings and Y-shaped Si4building blocks in Li32Si18system: similarities with the crystalline Zintl phase Li12Si7	78
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Optimizing the structure and performance of biomimetic water channels	36
Alignment and photooxidation dynamics of a perylene diimide chromophore in lipid bilayers	34
Stable fabrication of internal micro-channels in polymers based on a thermal-electric coupling field	33
Synthesis of rod-shaped nano-hydroxyapatites using Aloe vera plant extract and their characterization	33
Computer-aided metal–organic framework screening and design approaches toward efficient carbon capture processes	32
Application of transfer learning to predict diffusion properties in metal–organic frameworks	32
Hard carbon derived from Physalis alkekengi L. husks as a stable anode for sodium-ion batteries	32
Synthesis, characterization, and investigation of capacitance and redox properties of self-assembled Phe–Phe with ferrocene conjugates	32
Self-assembled monolayers as hole-transporting materials for inverted perovskite solar cells	30
Post engineering of a chemically stable MOF for selective and sensitive sensing of nitric oxide	30
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Front cover	28
Simple lattice model of surface-confined metal–organic networks consisting of linear nitrogen-bearing molecules and transition metals	27
Front cover	27
Additive manufacturing: modular platform for 3D printing fluid-containing monoliths	26
Dinuclear indium phthalocyanine doped in PMMA glass used as nonlinear optical limiter	25
Design and engineering of graphene nanostructures as independent solar-driven photocatalysts for emerging applications in the field of energy and environment	25
Synthesis, physical properties, and OFET characteristics of a propeller-shaped molecule with a dithiarubicene blade	24

Construction of amide-bonded supramolecular multifunctional fillers towards boosted self-healing, thermal conductivity and dielectric properties	23
Inside front cover	23
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Core–shell magnetic nanoparticles deliver singlet oxygen for mild oxidations: rechargeable, removable, reusable	21
Harnessing peptide–cellulose interactions to tailor the performance of self-assembled, injectable hydrogels	21
Exploring the oxygen evolution electrocatalysis of an amine-based cobalt metal–organic framework	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	20
Unveiling the role of structure–property correlation and its validation towards engineering the application potential of sol–gel derived mesoporous gamma-alumina	20
Effect of intra-cyclohexane rings in H-shaped reactive molecules on the negative dispersion of optical retardation	20
Deep eutectic solvent boosted ruthenium catalysts for acetylene hydrochlorination	19
TD-DFT study of the excited state intramolecular proton transfer (ESIPT) mechanism and photophysical properties in coumarin–benzothiazole derivatives: substitution and solvent effects	19
Curved confinement directs anchoring-mediated structural transitions in highly chiral liquid crystal shells	19
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	18
4D printing of light activated shape memory polymers with organic dyes	18
Correlation of self-assembly and thermal conducting properties of PEG-backbone polyether with a room temperature mesophase	18
Engineering the chemical structure of H-shaped reactive molecules for negative dispersion of retardation	17
Predicting mixing free energy using mutual ghosting	17
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Front cover	17
Machine learning assisted identification of the matched energy level of materials for high open circuit voltage in binary organic solar cells	16
Front cover	16
In silicostudy of the binding of daunomycin and phenylalanine transfer RNA: probe molecular recognition for structure-based drug design	16
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	16
Contents list	16
Contents list	16
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Process-based screening of porous materials for vacuum swing adsorption based on 1D classical density functional theory and PC-SAFT	15
A quantum chemical assessment on the sensing ability of porphyrins and phthalocyanines towards volatile organic compounds using density functional theory investigations	15
Probing the structure and mechanics of intertwined homo- and hetero-supramolecular gel noodles	15
Molecular analysis and design using generative artificial intelligence via multi-agent modeling	15
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	15
Active learning of polarizable nanoparticle phase diagrams for the guided design of triggerable self-assembling superlattices	15
Development of vitrimer-based reusable prosthetic materials	15
Band gap engineering in pyridyl-functionalized two-dimensional (2D) CuSCN coordination polymers	15
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Contents list	14
The effect of aliphatic chain length on the self-assembly of wedge-shaped cesium 3,4,5-tris(alkyloxy)benzenesulfonates	13
Polyethylene-glycol-modified zwitterionic polymer assisted protein aggregation arrest and refolding	13
An atomistic perspective on the diffusion and permeation of hydrogen and isotopes through an engineered nanoporous silica membrane using molecular dynamics simulations	13
Two conjectures on 3D Voronoi structures: a toolkit with biomedical case studies	13
Effects of ring sizes on the dynamic behaviors of [2]catenane	13
Styrene–butadiene–styrene-based stretchable electrospun nanofibers by carbon nanotube inclusion	13
Understanding and design of non-conservative optical matter systems using Markov state models	13
Current rectification by nanoparticles in bipolar nanopores	13
Studies on the stereochemical behaviors of a winding vine-shaped molecular wire of a bithiophene dimer with molecular asymmetry	12
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Enhanced glucose-responsivity of PBA–diol hydrogel networks by reducing crosslink affinity	12

Investigation of novel indoline azo disperse dyes: synthesis, DFT simulation, and dyeing performance on PET and PA fabrics	12
Developing Pd(ii) based amphiphilic polymeric nanoparticles for pro-drug activation in complex media	12
Tuning a coiled-coil hydrogel via computational design of supramolecular fiber assembly	12
Few-monolayer Ga film on Si(111): illusive gallenene formation and localization instead of superconductivity	12
Heterogeneous protein co-assemblies with tunable functional domain stoichiometry	12
Two-state nanocomposite based on symmetric diblock copolymer and planar nanoparticles: mesoscopic simulation	12
Designing biphenanthridine-based singlet fission materials using computational chemistry	12
Precursor design for efficient synthesis of large-pore, sulfur-doped ordered mesoporous carbon through direct pyrolysis	11
Synthesis and catalytic application of ZSM-48 zeolite	11
The potential of microcrystalline cellulose- g -poly(itaconic acid) as α-tocopherol carrier material	11
High-throughput and data driven strategies for the design of deep-eutectic solvent electrolytes	11
Wood modification for the synthesis of MOF@wood composite materials with increased metal–organic framework (MOF) loading	11
Engineering plastic phase transitions via solid solutions: the case of “reordering frustration” in ionic plastic crystals of hydroxyquinuclidinium salts	11
Post-SELEX modifications with locked nucleic acids (LNA) of a SEA-specific DNA aptamer assisted by in silico modelling	11
Impact of the metal centre (Al3+, Fe3+) on the post-synthetic lithiation of functionalized MIL-53s and the electrochemical properties of lithiated derivatives	11
Recent advances in 3D bioprinting of polysaccharide-based bioinks for fabrication of bioengineered tissues	11
Front cover	10
Ion beam nanoengineering of surfaces for molecular detection using surface enhanced Raman scattering	10
Correction: Engineering metal–organic frameworks for adsorption-based gas separations: from process to atomic scale	10
Molecular engineering of fluoroether electrolytes for lithium metal batteries	10
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Exploring the temperature stability of CRISPR-Cas12b using molecular dynamics simulations	10
First-principles study on electrocatalytic CO2 reduction by 2D TM3(HATNA)2: products and mechanism	10
On the use of modelling antagonistic enzymes to aid in temporal programming of pH and PVA–borate gelation	10
A diversity maximizing active learning strategy for graph neural network models of chemical properties	10
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Reactive degradable linear poly(aminoamide)s: synthesis, post-polymerization modifications and layer-by-layer coating	10
Oleophobic coated composite materials based on multi-layer graphitic scaffolding: applications within aircraft propellant tanks and oil-spill clean-up	10
Oxidative degradation of sequence-defined peptoid oligomers	10
Machine learning prediction of self-assembly and analysis of molecular structure dependence on the critical packing parameter	10
Shear-induced structural and viscosity changes of amphiphilic patchy nanocubes in suspension	10
Discovery of metal–organic frameworks for inverse CO2/C2H2 separation by synergizing molecular simulation and machine learning	10
Activating the p53 anti-cancer pathway by targeting the MDM2/MDMX dimer interface with short peptide segments: a computational peptide design experiment	9
The ridge integration method and its application to molecular sieving, demonstrated for gas purification via graphdiyne membranes	9
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A molecular-design approach for selective sulfate separation from competitive acidic and alkaline aqueous media	9
Biobased copoly(acetal-triazole)s with tunable degradable properties	9
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Stimuli-responsive structure–property switchable polymer materials	9
Extrapolative machine learning models for copolymers	9
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Is DFT enough? Towards accurate high-throughput computational screening of azobenzenes for molecular solar thermal applications	9
A new approach to enhance the performance of phthalonitrile: study of carborane curing agents with dual functions	9
BaO-doped silicate and borosilicate glasses for enhanced chemical durability: molecular dynamics simulations based strategy for glass design	9
Design, synthesis, structural analysis and quantum chemical insight into the molecular structure of coumarin derivatives	8
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Broadband absorption and light-energy transfer in a phenyl-core thiophene dendrimer with multiple π-conjugations	8
Two-photon microprinting of 3D emissive structures using tetraazaperylene-derived fluorophores	8
Identification of novel aptamers targeting cathepsin B-overexpressing prostate cancer cells	8
Advancing the self-assembly of binary colloidal crystals of tetrahedra and octahedra with confinement	8
Percolation of co-continuous domains in tapered copolymer networks	8
Molecular engineering of complexation between RNA and biodegradable cationic gemini surfactants: role of the hydrophobic chain length	8
Fitting a square peg in a round hole: parameterisation of quasi-spherical molecules employing the Mie potential	8
Development of xanthan gum-based solid desiccants for the extraction of water vapors from humid air	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
Correction: Describing the adsorption of doxorubicin on a PAMAM dendrimer by ab initio calculations	8
Unsymmetrical squaraine dyes with extended conjugation for second-order nonlinear optics and TiO 2 sensitization to far-red light: a computational qu	8
Elucidating the interplay between entropy-driven and patch-mediated bonding in directing nanoscale assemblies	8
Application of automated network generation for retrosynthetic planning of potential corrosion inhibitors	7
Digital light processing 3D printing of hydrogels: a minireview	7
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Terbium-modified two-dimensional zirconium-based metal–organic frameworks for photoluminescence detection of nitrite	7
Identification of novel candidates for inhibition ofLasR, a quorum-sensing receptor of multidrug resistantPseudomonas aeruginosa, through a specialized multi-levelin silicoapproac	7
Modification of the crystallographic parameters in a biomaterial employing a series of gamma radiation doses	7
Front cover	7
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DynaMate: leveraging AI-agents for customized research workflows	7
Graphene in rubber formulations: a comprehensive review and performance optimization insights	7
Mesoscale modelling of polymer-mediated adhesion: application to tack tests	7
Improving DNA aptamers against a heart failure protein biomarker using structure-guided random mutation approaches for colourimetric biosensor development	7
A systematic DFT screening of cationic faujasite-type zeolites for the adsorption of NO, NO2 and H2O	7
Synthesis and theoretical studies of the conformational behaviour of N-vinylcaprolactam/N-vinylimidazole copolymers in selective solvent	7
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Strategy for the isomerization of dibenzo[ b , d ]furan-based carbazole derivatives as hole transporting m	7
Self-supervised graph neural networks for polymer property prediction	7
Multimodal generative neural networks and molecular dynamics based identification of PDK1 PIF-pocket modulators	7
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Predictive design of ordered mesoporous silica with well-defined, ultra-large mesopores	7
Computational investigation of multifunctional MOFs for adsorption and membrane-based separation of CF4/CH4, CH4/H2, CH4/N2, and N	7
State-of-the-art UV-assisted 3D printing via a rapid syringe-extrusion approach for photoactive vegetable oil acrylates produced in one-step synthesis	7
On-surface polymerisation and self-assembly of DPP-based molecular wires	6
Nanosilver-loaded metal–organic framework UiO-66 with strong fungicidal activity	6
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Accelerating multi-species field-theoretic simulations using Bayesian optimization	6
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	6
Light-activation of molecular motors in polymersomes	6
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Design of carbon–ceramic composite membranes with tunable molecular cut-offs from a carboxylic benzoxazine ligand chelated to silica–zirconia	6
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Inhibition of lithium dendrite growth with highly concentrated ions: cellular automaton simulation and surrogate model with ensemble neural networks	6
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Design of simple interactions to assemble complex crystals from binary mixtures of colloidal particles	6
Corrosion inhibitor screening for AA6014 aluminum alloy under different ambient conditions using a novel multielectrode methodology	6
Host–guest cooperative bridged bicyclopolyynic (BBP) open-molecular cages with optical-switching properties	6
Introduction to molecular engineering in MOFs: beyond reticular chemistry	6
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Preferential orientation of anisotropic polythiophene rods toward macroscopic chain ordering	6
Stable n-type organic small-molecule conductor enabled by chemically doped ternary components	6
Peptide-templated biomineralization of titanium dioxide toward improved light absorption and photodegradation activity	6
Towards stable biologics: understanding co-excipient effects on hydrophobic interactions and solvent network integrity	6
Multiscale, techno-economic evaluation of isoreticular series of CALF-20 for biogas upgrading using a pressure/vacuum swing adsorption (PVSA) process	6
Dual-labelled polymeric micelles for singlet oxygen reporting in biological systems	6
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Laterally shifted dipole effect on the three-dimensional microstructures of Janus magnetic colloidal suspensions	5
Cationic and radical polymerization using a boron–thienothiophene–triphenylamine based D–π–A type photosensitizer under white LED irradiation	5
Unexpected reversal of reactivity in organic functionalities when immobilized together in a metal–organic framework (MOF)	5
Computational aspects to design iridium complexes as emitters for OLEDs	5
Machine learning highlights chemistry as the key factor in metal–organic frameworks for atmospheric water harvesting	5
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A luminescent cationic MOF and its polymer composite membrane elicit selective sensing of antibiotics and pesticides in water	5
Theoretical design of molecularly imprinted polypyrrole biosensor for the detection of renal failure biomarkers	5
Synthesis of SOT-OH and its application as a building block for the synthesis of new dimeric and trimeric Spiro-OMeTAD materials	5
Evaluation of plant-derived semi-synthetic molecules against BRD3-BD2 protein: a computational strategy to combat breast cancer	5
WHO said what? Non-robust standards in citing WHO and EPA drinking water guidelines	5
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Biodegradable glucosamine-amino acid-based ionic liquids as efficient water-based lubricant additives for green tribological chemistry	5
CO2-switchable amidine-modified ZIF-90-stabilized Pickering emulsions for controllable Knoevenagel condensation reactions	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
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Heat triggered molecular restructuring results in triple gel–gel–gel transformations in a Li+-integrated metallogel	5
Rational design of nickel–borane complexes for methane activation and functionalization	5
Insights into controlling bacterial cellulose nanofiber film properties through balancing thermodynamic interactions and colloidal dynamics	5
Impact of composition ratio of donor and acceptor moieties in conjugated polymer: optical and electrochemical properties	5
Toward understanding biomolecular materials comprising intrinsically disordered proteins via simulation and experiment	5
Advances in morphology control of organic semiconductor enabled organic transistor-based chemical sensors	5
H2physisorption on covalent organic framework linkers and metalated linkers: a strategy to enhance binding strength	5
Molecular design of a series of gemini-type zwitterionic amphiphiles with various linker lengths: control of their self-organisation for developing gyroid nanostructured proton conductive membranes	5
Conformal electrodeposition of ultrathin polymeric films with tunable properties from dual-functional monomers	5
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Contents list	5
Reweighting configurations generated by transferable, machine learned models for protein sidechain backmapping	5
Reducing defect density in UiO-68–CHO is key for its efficient and reliable post-synthetic modification	5
Recent advances in small molecular design for high performance non-fullerene organic solar cells	5
Coiled-coil protein origami nanostructure modeling for improved characterization and prediction	5
Accurate calculation of second osmotic virial coefficients of proteins using mixed Poisson–Boltzmann and extended DLVO theory	5
Effect of fluorine atoms in flexible chains on the phase transitions and photophysical behavior of D–π–A-type 4-alkoxy-4′-cyanodiphenylacetylene	4
Design strategy and molecular level understanding: hole transport materials with suitable transition dipole orientation for OLEDs	4
Design and engineering of neuroglobin to catalyze the synthesis of indigo and derivatives for textile dyeing	4
Democratizing the rapid screening of protein expression for materials development	4
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Promising vaccine models against astrovirus MLB2 using integrated vaccinomics and immunoinformatics approaches	4
Designing porous molecularly imprinted polymers via simulation of pre-polymerisation mixtures: a case study with trinitrotoluene	4
Time-resolved operando analysis of the pyrolysis of a PECVD-deposited siloxane polymer using a combined DRIFTS–MS system	4
Rationally designed foldameric adjuvants enhance antibiotic efficacy via promoting membrane hyperpolarization	4
Augmentation of inductive effects through short range intramolecular hydrogen bonds for the improvement of cooperativity of trimeric rosettes	4
Exciplex-forming cohost systems with highly twisted hexaphenylbenzene-core donors for high-efficiency orange and red OLEDs	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
Design of biomaterials through direct ring-opening metathesis polymerisation of functionalised cyclic alkenes	4
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Empowering tomorrow's medicine: energy-driven micro/nano-robots redefining biomedical applications	4
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Construction of an organic cage-based porous ionic liquid using an aminal tying strategy	4
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A Zn(ii) pillared-layer ultramicroporous metal–organic framework with matching molecular pockets for C2H2/CO2 separation	4
Wireframe DNA origami nanostructure with the controlled opening of edges	4
Tailoring 6FDA-based click cross-linked membranes: modular synthesis and tunable gas separation	4
Development of a light-responsive fluorinated poly(arylene ether) copolymer containing azobenzene groups in the main polymer chain	4
Front cover	4
Bayesian optimization for material discovery processes with noise	4
Outstanding Reviewers for Molecular Systems Design & Engineering in 2024	4
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On the design of optimal computer experiments to model solvent effects on reaction kinetics	4
Following the crystal growth of anthradithiophenes through atomistic molecular dynamics simulations and graph characterization	4
Simulation and experimental evaluation of a freestanding triboelectric layer nanogenerator for self-powered electronics	4
Front cover	4
Machine learning-based epoxy resin property prediction	4
Aqueous microgels with engineered hydrophobic nano-domains	4
Iron oxide – poly(m-anthranilic acid)–poly(ε-caprolactone) electrospun composite nanofibers: fabrication and properties	4