Molecular Systems Design & Engineering

Article	Citations
Selective mineralization at hydrogel interface induced by fusion between peptide hydrogels	82
Si5-pentagonal rings and Y-shaped Si4building blocks in Li32Si18system: similarities with the crystalline Zintl phase Li12Si7	71
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Application of transfer learning to predict diffusion properties in metal–organic frameworks	33
Computer-aided metal–organic framework screening and design approaches toward efficient carbon capture processes	33
Alignment and photooxidation dynamics of a perylene diimide chromophore in lipid bilayers	32
Optimizing the structure and performance of biomimetic water channels	32
Post engineering of a chemically stable MOF for selective and sensitive sensing of nitric oxide	32
Hard carbon derived from Physalis alkekengi L. husks as a stable anode for sodium-ion batteries	30
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	27
Synthesis, characterization, and investigation of capacitance and redox properties of self-assembled Phe–Phe with ferrocene conjugates	26
Self-assembled monolayers as hole-transporting materials for inverted perovskite solar cells	26
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Simple lattice model of surface-confined metal–organic networks consisting of linear nitrogen-bearing molecules and transition metals	25
Thermal behavior and polymorphism of 2,9-didecyldinaphtho[2,3-b:2′,3′-f]thieno[3,2-b]thiophene thin films	24
Additive manufacturing: modular platform for 3D printing fluid-containing monoliths	24
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	22
Correlation of self-assembly and thermal conducting properties of PEG-backbone polyether with a room temperature mesophase	22

TD-DFT study of the excited state intramolecular proton transfer (ESIPT) mechanism and photophysical properties in coumarin–benzothiazole derivatives: substitution and solvent effects	22
Synthesis, physical properties, and OFET characteristics of a propeller-shaped molecule with a dithiarubicene blade	20
Core–shell magnetic nanoparticles deliver singlet oxygen for mild oxidations: rechargeable, removable, reusable	20
Effect of intra-cyclohexane rings in H-shaped reactive molecules on the negative dispersion of optical retardation	19
Exploring the oxygen evolution electrocatalysis of an amine-based cobalt metal–organic framework	19
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Electron and ion transport in semi-dilute conjugated polyelectrolytes: view from a coarse-grained tight binding model	19
Construction of amide-bonded supramolecular multifunctional fillers towards boosted self-healing, thermal conductivity and dielectric properties	19
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Deep eutectic solvent boosted ruthenium catalysts for acetylene hydrochlorination	18
Dinuclear indium phthalocyanine doped in PMMA glass used as nonlinear optical limiter	18
Unveiling the role of structure–property correlation and its validation towards engineering the application potential of sol–gel derived mesoporous gamma-alumina	17
Design and engineering of graphene nanostructures as independent solar-driven photocatalysts for emerging applications in the field of energy and environment	17
Harnessing peptide–cellulose interactions to tailor the performance of self-assembled, injectable hydrogels	17
4D printing of light activated shape memory polymers with organic dyes	17
Machine learning assisted identification of the matched energy level of materials for high open circuit voltage in binary organic solar cells	16
Curved confinement directs anchoring-mediated structural transitions in highly chiral liquid crystal shells	16
Predicting mixing free energy using mutual ghosting	16
Engineering the chemical structure of H-shaped reactive molecules for negative dispersion of retardation	16
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
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In silicostudy of the binding of daunomycin and phenylalanine transfer RNA: probe molecular recognition for structure-based drug design	14
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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
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Development of vitrimer-based reusable prosthetic materials	13
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	13
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A quantum chemical assessment on the sensing ability of porphyrins and phthalocyanines towards volatile organic compounds using density functional theory investigations	13
Probing the structure and mechanics of intertwined homo- and hetero-supramolecular gel noodles	13
Molecular analysis and design using generative artificial intelligence via multi-agent modeling	13
Band gap engineering in pyridyl-functionalized two-dimensional (2D) CuSCN coordination polymers	13
Active learning of polarizable nanoparticle phase diagrams for the guided design of triggerable self-assembling superlattices	13
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Effects of ring sizes on the dynamic behaviors of [2]catenane	12
Developing Pd(ii) based amphiphilic polymeric nanoparticles for pro-drug activation in complex media	12
An atomistic perspective on the diffusion and permeation of hydrogen and isotopes through an engineered nanoporous silica membrane using molecular dynamics simulations	12
Heterogeneous protein co-assemblies with tunable functional domain stoichiometry	12
Current rectification by nanoparticles in bipolar nanopores	12
Studies on the stereochemical behaviors of a winding vine-shaped molecular wire of a bithiophene dimer with molecular asymmetry	12
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Few-monolayer Ga film on Si(111): illusive gallenene formation and localization instead of superconductivity	12
Styrene–butadiene–styrene-based stretchable electrospun nanofibers by carbon nanotube inclusion	12
Polyethylene-glycol-modified zwitterionic polymer assisted protein aggregation arrest and refolding	11
Investigation of novel indoline azo disperse dyes: synthesis, DFT simulation, and dyeing performance on PET and PA fabrics	11
Designing biphenanthridine-based singlet fission materials using computational chemistry	11
Two conjectures on 3D Voronoi structures: a toolkit with biomedical case studies	11

Understanding and design of non-conservative optical matter systems using Markov state models	11
Post-SELEX modifications with locked nucleic acids (LNA) of a SEA-specific DNA aptamer assisted by in silico modelling	11
Two-state nanocomposite based on symmetric diblock copolymer and planar nanoparticles: mesoscopic simulation	11
The effect of aliphatic chain length on the self-assembly of wedge-shaped cesium 3,4,5-tris(alkyloxy)benzenesulfonates	11
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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	10
Tuning a coiled-coil hydrogel via computational design of supramolecular fiber assembly	10
Correction: Engineering metal–organic frameworks for adsorption-based gas separations: from process to atomic scale	10
Enhanced glucose-responsivity of PBA–diol hydrogel networks by reducing crosslink affinity	10
Recent advances in 3D bioprinting of polysaccharide-based bioinks for fabrication of bioengineered tissues	10
Ion beam nanoengineering of surfaces for molecular detection using surface enhanced Raman scattering	10
The potential of microcrystalline cellulose-g-poly(itaconic acid) as α-tocopherol carrier material	10
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Engineering plastic phase transitions via solid solutions: the case of “reordering frustration” in ionic plastic crystals of hydroxyquinuclidinium salts	10
Precursor design for efficient synthesis of large-pore, sulfur-doped ordered mesoporous carbon through direct pyrolysis	10
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Oxidative degradation of sequence-defined peptoid oligomers	9
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First-principles study on electrocatalytic CO2 reduction by 2D TM3(HATNA)2: products and mechanism	9
Molecular engineering of fluoroether electrolytes for lithium metal batteries	9
A diversity maximizing active learning strategy for graph neural network models of chemical properties	9
Synthesis and catalytic application of ZSM-48 zeolite	9
Shear-induced structural and viscosity changes of amphiphilic patchy nanocubes in suspension	9
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Impact of the metal centre (Al3+, Fe3+) on the post-synthetic lithiation of functionalized MIL-53s and the electrochemical properties of lithiated derivatives	9
Discovery of metal–organic frameworks for inverse CO2/C2H2 separation by synergizing molecular simulation and machine learning	9
Reactive degradable linear poly(aminoamide)s: synthesis, post-polymerization modifications and layer-by-layer coating	9
Oleophobic coated composite materials based on multi-layer graphitic scaffolding: applications within aircraft propellant tanks and oil-spill clean-up	9
Biobased copoly(acetal-triazole)s with tunable degradable properties	8
Machine learning prediction of self-assembly and analysis of molecular structure dependence on the critical packing parameter	8
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Extrapolative machine learning models for copolymers	8
A molecular-design approach for selective sulfate separation from competitive acidic and alkaline aqueous media	8
The ridge integration method and its application to molecular sieving, demonstrated for gas purification via graphdiyne membranes	8
Activating the p53 anti-cancer pathway by targeting the MDM2/MDMX dimer interface with short peptide segments: a computational peptide design experiment	8
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BaO-doped silicate and borosilicate glasses for enhanced chemical durability: molecular dynamics simulations based strategy for glass design	8
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On the use of modelling antagonistic enzymes to aid in temporal programming of pH and PVA–borate gelation	8
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Is DFT enough? Towards accurate high-throughput computational screening of azobenzenes for molecular solar thermal applications	8
Correction: Describing the adsorption of doxorubicin on a PAMAM dendrimer by ab initio calculations	7
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Development of xanthan gum-based solid desiccants for the extraction of water vapors from humid air	7
Identification of novel candidates for inhibition ofLasR, a quorum-sensing receptor of multidrug resistantPseudomonas aeruginosa, through a specialized multi-levelin silicoapproac	7
Digital light processing 3D printing of hydrogels: a minireview	7
DynaMate: leveraging AI-agents for customized research workflows	7
A systematic DFT screening of cationic faujasite-type zeolites for the adsorption of NO, NO2 and H2O	7
Multimodal generative neural networks and molecular dynamics based identification of PDK1 PIF-pocket modulators	7
Broadband absorption and light-energy transfer in a phenyl-core thiophene dendrimer with multiple π-conjugations	7
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Design, synthesis, structural analysis and quantum chemical insight into the molecular structure of coumarin derivatives	7
Stimuli-responsive structure–property switchable polymer materials	7
Two-photon microprinting of 3D emissive structures using tetraazaperylene-derived fluorophores	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
Terbium-modified two-dimensional zirconium-based metal–organic frameworks for photoluminescence detection of nitrite	7
Fitting a square peg in a round hole: parameterisation of quasi-spherical molecules employing the Mie potential	7
Percolation of co-continuous domains in tapered copolymer networks	7
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A new approach to enhance the performance of phthalonitrile: study of carborane curing agents with dual functions	7
Heterogeneous nucleation and growth of MOF crystals on polymer substrate to fabricate chitosan/ZIF-8 hydrogels for efficient capture of CO2	7
Molecular engineering of complexation between RNA and biodegradable cationic gemini surfactants: role of the hydrophobic chain length	7
Identification of novel aptamers targeting cathepsin B-overexpressing prostate cancer cells	7
Application of automated network generation for retrosynthetic planning of potential corrosion inhibitors	7
Elucidating the interplay between entropy-driven and patch-mediated bonding in directing nanoscale assemblies	7
Unsymmetrical squaraine dyes with extended conjugation for second-order nonlinear optics and TiO2 sensitization to far-red light: a computational quantum chemical study	7
Improving DNA aptamers against a heart failure protein biomarker using structure-guided random mutation approaches for colourimetric biosensor development	7
Synthesis and theoretical studies of the conformational behaviour of N-vinylcaprolactam/N-vinylimidazole copolymers in selective solvent	6
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Self-supervised graph neural networks for polymer property prediction	6
Graphene in rubber formulations: a comprehensive review and performance optimization insights	6
Peptide-templated biomineralization of titanium dioxide toward improved light absorption and photodegradation activity	6
Inhibition of lithium dendrite growth with highly concentrated ions: cellular automaton simulation and surrogate model with ensemble neural networks	6
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Corrosion inhibitor screening for AA6014 aluminum alloy under different ambient conditions using a novel multielectrode methodology	6
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Light-activation of molecular motors in polymersomes	6
Computational investigation of multifunctional MOFs for adsorption and membrane-based separation of CF4/CH4, CH4/H2, CH4/N2, and N	6
Introduction to molecular engineering in MOFs: beyond reticular chemistry	6
Dual-labelled polymeric micelles for singlet oxygen reporting in biological systems	6
Towards stable biologics: understanding co-excipient effects on hydrophobic interactions and solvent network integrity	6
Stable n-type organic small-molecule conductor enabled by chemically doped ternary components	6
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Mesoscale modelling of polymer-mediated adhesion: application to tack tests	6
Host–guest cooperative bridged bicyclopolyynic (BBP) open-molecular cages with optical-switching properties	6
Modification of the crystallographic parameters in a biomaterial employing a series of gamma radiation doses	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
Preferential orientation of anisotropic polythiophene rods toward macroscopic chain ordering	6
Predictive design of ordered mesoporous silica with well-defined, ultra-large mesopores	6
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H2physisorption on covalent organic framework linkers and metalated linkers: a strategy to enhance binding strength	5
Accelerating multi-species field-theoretic simulations using Bayesian optimization	5
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On-surface polymerisation and self-assembly of DPP-based molecular wires	5
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Cationic and radical polymerization using a boron–thienothiophene–triphenylamine based D–π–A type photosensitizer under white LED irradiation	5
CO2-switchable amidine-modified ZIF-90-stabilized Pickering emulsions for controllable Knoevenagel condensation reactions	5
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Laterally shifted dipole effect on the three-dimensional microstructures of Janus magnetic colloidal suspensions	5
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Design of carbon–ceramic composite membranes with tunable molecular cut-offs from a carboxylic benzoxazine ligand chelated to silica–zirconia	5
Reweighting configurations generated by transferable, machine learned models for protein sidechain backmapping	5
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Biodegradable glucosamine-amino acid-based ionic liquids as efficient water-based lubricant additives for green tribological chemistry	5
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Conformal electrodeposition of ultrathin polymeric films with tunable properties from dual-functional monomers	5
Nanosilver-loaded metal–organic framework UiO-66 with strong fungicidal activity	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
Computational aspects to design iridium complexes as emitters for OLEDs	5
Heat triggered molecular restructuring results in triple gel–gel–gel transformations in a Li+-integrated metallogel	5
Unexpected reversal of reactivity in organic functionalities when immobilized together in a metal–organic framework (MOF)	5
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Advances in morphology control of organic semiconductor enabled organic transistor-based chemical sensors	4
Evaluation of plant-derived semi-synthetic molecules against BRD3-BD2 protein: a computational strategy to combat breast cancer	4
Reducing defect density in UiO-68–CHO is key for its efficient and reliable post-synthetic modification	4
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	4
Insights into controlling bacterial cellulose nanofiber film properties through balancing thermodynamic interactions and colloidal dynamics	4
Effect of fluorine atoms in flexible chains on the phase transitions and photophysical behavior of D–π–A-type 4-alkoxy-4′-cyanodiphenylacetylene	4
Outstanding Reviewers for Molecular Systems Design & Engineering in 2024	4
Bayesian optimization for material discovery processes with noise	4
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Design and engineering of neuroglobin to catalyze the synthesis of indigo and derivatives for textile dyeing	4
Accurate calculation of second osmotic virial coefficients of proteins using mixed Poisson–Boltzmann and extended DLVO theory	4
Empowering tomorrow's medicine: energy-driven micro/nano-robots redefining biomedical applications	4
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Coiled-coil protein origami nanostructure modeling for improved characterization and prediction	4
Synthesis of SOT-OH and its application as a building block for the synthesis of new dimeric and trimeric Spiro-OMeTAD materials	4
A luminescent cationic MOF and its polymer composite membrane elicit selective sensing of antibiotics and pesticides in water	4
Following the crystal growth of anthradithiophenes through atomistic molecular dynamics simulations and graph characterization	4
Incorporating chemical information in matrix completion for efficient prediction of multidimensional tunneling corrections	4
A review on fabrication, actuation, and application of magnetic force driven, light driven and DNA nano/microrobots in modern theranostics	4
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Recent advances in small molecular design for high performance non-fullerene organic solar cells	4
Design of biomaterials through direct ring-opening metathesis polymerisation of functionalised cyclic alkenes	4
Rational design of nickel–borane complexes for methane activation and functionalization	4
Impact of composition ratio of donor and acceptor moieties in conjugated polymer: optical and electrochemical properties	4
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Theoretical design of molecularly imprinted polypyrrole biosensor for the detection of renal failure biomarkers	4
Promising vaccine models against astrovirus MLB2 using integrated vaccinomics and immunoinformatics approaches	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
Simulation and experimental evaluation of a freestanding triboelectric layer nanogenerator for self-powered electronics	3
On the design of optimal computer experiments to model solvent effects on reaction kinetics	3
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Development of a light-responsive fluorinated poly(arylene ether) copolymer containing azobenzene groups in the main polymer chain	3
A Zn(ii) pillared-layer ultramicroporous metal–organic framework with matching molecular pockets for C2H2/CO2 separation	3
Zr-containing UiO-66 metal–organic frameworks as efficient heterogeneous catalysts for glycerol valorization: synthesis of hyacinth and other glyceryl acetal fragrances	3
Adsorption variations on the Ni(111) surface: electron density diversity from oxygen-containing functional groups	3
Functionalization of insulin nanofibrils with fluorophores involved in cascade Förster resonance energy transfer	3
Casting light on molecular motions: controlling optical signal outputs of mechanically interlocked molecules	3
DORA-XGB: an improved enzymatic reaction feasibility classifier trained using a novel synthetic data approach	3
Exciplex-forming cohost systems with highly twisted hexaphenylbenzene-core donors for high-efficiency orange and red OLEDs	3
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Substituent effect on controlled release of fragrant aldehydes from pH-triggered nicotinoylhydrazone-based precursors	3
Recent development in machine learning of polymer membranes for liquid separation	3
Augmentation of inductive effects through short range intramolecular hydrogen bonds for the improvement of cooperativity of trimeric rosettes	3
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Tailoring 6FDA-based click cross-linked membranes: modular synthesis and tunable gas separation	3
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Designing porous molecularly imprinted polymers via simulation of pre-polymerisation mixtures: a case study with trinitrotoluene	3
Rationally designed foldameric adjuvants enhance antibiotic efficacy via promoting membrane hyperpolarization	3
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Unraveling the impact of template geometry and confinement on template-assisted self-assembly of nanoparticles	3
Multifaceted mutational immunotherapeutic approach to design therapeutic mAbs to combat monkeypox disease via integrated screening algorithms and antibody engineering	3
Time-resolved operando analysis of the pyrolysis of a PECVD-deposited siloxane polymer using a combined DRIFTS–MS system	3