Molecular Systems Design & Engineering

Article	Citations
Selective mineralization at hydrogel interface induced by fusion between peptide hydrogels	65
Hard carbon derived from Physalis alkekengi L. husks as a stable anode for sodium-ion batteries	61
Si5-pentagonal rings and Y-shaped Si4building blocks in Li32Si18system: similarities with the crystalline Zintl phase Li12Si7	39
Optimizing the structure and performance of biomimetic water channels	38
Synthesis, characterization, and investigation of capacitance and redox properties of self-assembled Phe–Phe with ferrocene conjugates	34
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Synthesis of rod-shaped nano-hydroxyapatites using Aloe vera plant extract and their characterization	27
Stable fabrication of internal micro-channels in polymers based on a thermal-electric coupling field	26
Application of transfer learning to predict diffusion properties in metal–organic frameworks	26
Post engineering of a chemically stable MOF for selective and sensitive sensing of nitric oxide	26
Self-assembled monolayers as hole-transporting materials for inverted perovskite solar cells	25
Alignment and photooxidation dynamics of a perylene diimide chromophore in lipid bilayers	23
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Deep eutectic solvent boosted ruthenium catalysts for acetylene hydrochlorination	20
Design and engineering of graphene nanostructures as independent solar-driven photocatalysts for emerging applications in the field of energy and environment	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	18
Effect of intra-cyclohexane rings in H-shaped reactive molecules on the negative dispersion of optical retardation	18
Construction of amide-bonded supramolecular multifunctional fillers towards boosted self-healing, thermal conductivity and dielectric properties	18

Core–shell magnetic nanoparticles deliver singlet oxygen for mild oxidations: rechargeable, removable, reusable	17
Dinuclear indium phthalocyanine doped in PMMA glass used as nonlinear optical limiter	16
Simple lattice model of surface-confined metal–organic networks consisting of linear nitrogen-bearing molecules and transition metals	16
Additive manufacturing: modular platform for 3D printing fluid-containing monoliths	16
Synthesis, physical properties, and OFET characteristics of a propeller-shaped molecule with a dithiarubicene blade	16
Exploring the oxygen evolution electrocatalysis of an amine-based cobalt metal–organic framework	16
4D printing of light activated shape memory polymers with organic dyes	15
Correlation of self-assembly and thermal conducting properties of PEG-backbone polyether with a room temperature mesophase	15
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	15
Unveiling the role of structure–property correlation and its validation towards engineering the application potential of sol–gel derived mesoporous gamma-alumina	15
TD-DFT study of the excited state intramolecular proton transfer (ESIPT) mechanism and photophysical properties in coumarin–benzothiazole derivatives: substitution and solvent effects	15
Predicting mixing free energy using mutual ghosting	14
Band gap engineering in pyridyl-functionalized two-dimensional (2D) CuSCN coordination polymers	14
Active learning of polarizable nanoparticle phase diagrams for the guided design of triggerable self-assembling superlattices	14
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	14
Development of vitrimer-based reusable prosthetic materials	13
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	13
Machine learning assisted identification of the matched energy level of materials for high open circuit voltage in binary organic solar cells	13
Engineering the chemical structure of H-shaped reactive molecules for negative dispersion of retardation	13
Molecular analysis and design using generative artificial intelligence via multi-agent modeling	13
In silicostudy of the binding of daunomycin and phenylalanine transfer RNA: probe molecular recognition for structure-based drug design	13
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Process-based screening of porous materials for vacuum swing adsorption based on 1D classical density functional theory and PC-SAFT	12
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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	12
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The effect of aliphatic chain length on the self-assembly of wedge-shaped cesium 3,4,5-tris(alkyloxy)benzenesulfonates	11
Polyethylene-glycol-modified zwitterionic polymer assisted protein aggregation arrest and refolding	11
Understanding and design of non-conservative optical matter systems using Markov state models	11
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Few-monolayer Ga film on Si(111): illusive gallenene formation and localization instead of superconductivity	11
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Styrene–butadiene–styrene-based stretchable electrospun nanofibers by carbon nanotube inclusion	10
Two conjectures on 3D Voronoi structures: a toolkit with biomedical case studies	10
Developing Pd(ii) based amphiphilic polymeric nanoparticles for pro-drug activation in complex media	10
An atomistic perspective on the diffusion and permeation of hydrogen and isotopes through an engineered nanoporous silica membrane using molecular dynamics simulations	10
Investigation of novel indoline azo disperse dyes: synthesis, DFT simulation, and dyeing performance on PET and PA fabrics	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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Precursor design for efficient synthesis of large-pore, sulfur-doped ordered mesoporous carbon through direct pyrolysis	9
Current rectification by nanoparticles in bipolar nanopores	9
Effects of ring sizes on the dynamic behaviors of [2]catenane	9
Engineering plastic phase transitions via solid solutions: the case of “reordering frustration” in ionic plastic crystals of hydroxyquinuclidinium salts	9
Heterogeneous protein co-assemblies with tunable functional domain stoichiometry	9
Tuning a coiled-coil hydrogel via computational design of supramolecular fiber assembly	9
Two-state nanocomposite based on symmetric diblock copolymer and planar nanoparticles: mesoscopic simulation	8

Enhanced glucose-responsivity of PBA–diol hydrogel networks by reducing crosslink affinity	8
Recent advances in 3D bioprinting of polysaccharide-based bioinks for fabrication of bioengineered tissues	8
Machine learning prediction of self-assembly and analysis of molecular structure dependence on the critical packing parameter	8
Oleophobic coated composite materials based on multi-layer graphitic scaffolding: applications within aircraft propellant tanks and oil-spill clean-up	8
Designing biphenanthridine-based singlet fission materials using computational chemistry	8
High-throughput and data driven strategies for the design of deep-eutectic solvent electrolytes	8
Correction: Engineering metal–organic frameworks for adsorption-based gas separations: from process to atomic scale	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
Post-SELEX modifications with locked nucleic acids (LNA) of a SEA-specific DNA aptamer assisted by in silico modelling	8
Wood modification for the synthesis of MOF@wood composite materials with increased metal–organic framework (MOF) loading	8
A diversity maximizing active learning strategy for graph neural network models of chemical properties	8
On the use of modelling antagonistic enzymes to aid in temporal programming of pH and PVA–borate gelation	8
Ion beam nanoengineering of surfaces for molecular detection using surface enhanced Raman scattering	7
First-principles study on electrocatalytic CO2 reduction by 2D TM3(HATNA)2: products and mechanism	7
Activating the p53 anti-cancer pathway by targeting the MDM2/MDMX dimer interface with short peptide segments: a computational peptide design experiment	7
Synthesis and catalytic application of ZSM-48 zeolite	7
Shear-induced structural and viscosity changes of amphiphilic patchy nanocubes in suspension	7
The ridge integration method and its application to molecular sieving, demonstrated for gas purification via graphdiyne membranes	7
Oxidative degradation of sequence-defined peptoid oligomers	7
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Reactive degradable linear poly(aminoamide)s: synthesis, post-polymerization modifications and layer-by-layer coating	7
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A new approach to enhance the performance of phthalonitrile: study of carborane curing agents with dual functions	7
Molecular engineering of fluoroether electrolytes for lithium metal batteries	7
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Design, synthesis, structural analysis and quantum chemical insight into the molecular structure of coumarin derivatives	6
Is DFT enough? Towards accurate high-throughput computational screening of azobenzenes for molecular solar thermal applications	6
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Two-photon microprinting of 3D emissive structures using tetraazaperylene-derived fluorophores	6
Identification of novel aptamers targeting cathepsin B-overexpressing prostate cancer cells	6
Broadband absorption and light-energy transfer in a phenyl-core thiophene dendrimer with multiple π-conjugations	6
Development of xanthan gum-based solid desiccants for the extraction of water vapors from humid air	6
Extrapolative machine learning models for copolymers	6
Stimuli-responsive structure–property switchable polymer materials	6
A molecular-design approach for selective sulfate separation from competitive acidic and alkaline aqueous media	6
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Correction: Describing the adsorption of doxorubicin on a PAMAM dendrimer by ab initio calculations	6
Identification of novel candidates for inhibition ofLasR, a quorum-sensing receptor of multidrug resistantPseudomonas aeruginosa, through a specialized multi-levelin silicoapproac	6
Mesoscale modelling of polymer-mediated adhesion: application to tack tests	6
Application of automated network generation for retrosynthetic planning of potential corrosion inhibitors	6
Heterogeneous nucleation and growth of MOF crystals on polymer substrate to fabricate chitosan/ZIF-8 hydrogels for efficient capture of CO2	6
Biobased copoly(acetal-triazole)s with tunable degradable properties	6
BaO-doped silicate and borosilicate glasses for enhanced chemical durability: molecular dynamics simulations based strategy for glass design	6
Percolation of co-continuous domains in tapered copolymer networks	6
Elucidating the interplay between entropy-driven and patch-mediated bonding in directing nanoscale assemblies	6
Terbium-modified two-dimensional zirconium-based metal–organic frameworks for photoluminescence detection of nitrite	6
Improving DNA aptamers against a heart failure protein biomarker using structure-guided random mutation approaches for colourimetric biosensor development	6
Graphene in rubber formulations: a comprehensive review and performance optimization insights	6
Computational investigation of multifunctional MOFs for adsorption and membrane-based separation of CF4/CH4, CH4/H2, CH4/N2, and N	5
Predictive design of ordered mesoporous silica with well-defined, ultra-large mesopores	5
Host–guest cooperative bridged bicyclopolyynic (BBP) open-molecular cages with optical-switching properties	5
Multimodal generative neural networks and molecular dynamics based identification of PDK1 PIF-pocket modulators	5
Self-supervised graph neural networks for polymer property prediction	5
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Dual-labelled polymeric micelles for singlet oxygen reporting in biological systems	5
Peptide-templated biomineralization of titanium dioxide toward improved light absorption and photodegradation activity	5
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Stable n-type organic small-molecule conductor enabled by chemically doped ternary components	5
Light-activation of molecular motors in polymersomes	5
Corrosion inhibitor screening for AA6014 aluminum alloy under different ambient conditions using a novel multielectrode methodology	5
Digital light processing 3D printing of hydrogels: a minireview	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
Preferential orientation of anisotropic polythiophene rods toward macroscopic chain ordering	5
Inhibition of lithium dendrite growth with highly concentrated ions: cellular automaton simulation and surrogate model with ensemble neural networks	5
Modification of the crystallographic parameters in a biomaterial employing a series of gamma radiation doses	5
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Towards stable biologics: understanding co-excipient effects on hydrophobic interactions and solvent network integrity	5
A systematic DFT screening of cationic faujasite-type zeolites for the adsorption of NO, NO2 and H2O	5
State-of-the-art UV-assisted 3D printing via a rapid syringe-extrusion approach for photoactive vegetable oil acrylates produced in one-step synthesis	5
Molecular engineering of complexation between RNA and biodegradable cationic gemini surfactants: role of the hydrophobic chain length	5
Synthesis and theoretical studies of the conformational behaviour of N-vinylcaprolactam/N-vinylimidazole copolymers in selective solvent	5
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On-surface polymerisation and self-assembly of DPP-based molecular wires	5
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Empowering tomorrow's medicine: energy-driven micro/nano-robots redefining biomedical applications	4
Rational design of nickel–borane complexes for methane activation and functionalization	4
Coiled-coil protein origami nanostructure modeling for improved characterization and prediction	4
Design of carbon–ceramic composite membranes with tunable molecular cut-offs from a carboxylic benzoxazine ligand chelated to silica–zirconia	4

Computational aspects to design iridium complexes as emitters for OLEDs	4
Reweighting configurations generated by transferable, machine learned models for protein sidechain backmapping	4
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Conformal electrodeposition of ultrathin polymeric films with tunable properties from dual-functional monomers	4
Theoretical design of molecularly imprinted polypyrrole biosensor for the detection of renal failure biomarkers	4
Cationic and radical polymerization using a boron–thienothiophene–triphenylamine based D–π–A type photosensitizer under white LED irradiation	4
A luminescent cationic MOF and its polymer composite membrane elicit selective sensing of antibiotics and pesticides in water	4
Introduction to molecular engineering in MOFs: beyond reticular chemistry	4
Accurate calculation of second osmotic virial coefficients of proteins using mixed Poisson–Boltzmann and extended DLVO theory	4
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Evaluation of plant-derived semi-synthetic molecules against BRD3-BD2 protein: a computational strategy to combat breast cancer	4
Insights into controlling bacterial cellulose nanofiber film properties through balancing thermodynamic interactions and colloidal dynamics	4
Nanosilver-loaded metal–organic framework UiO-66 with strong fungicidal activity	4
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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
CO2-switchable amidine-modified ZIF-90-stabilized Pickering emulsions for controllable Knoevenagel condensation reactions	4
Recent advances in small molecular design for high performance non-fullerene organic solar cells	4
Heat triggered molecular restructuring results in triple gel–gel–gel transformations in a Li+-integrated metallogel	4
Design of biomaterials through direct ring-opening metathesis polymerisation of functionalised cyclic alkenes	4
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Synthesis of SOT-OH and its application as a building block for the synthesis of new dimeric and trimeric Spiro-OMeTAD materials	4
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Reducing defect density in UiO-68–CHO is key for its efficient and reliable post-synthetic modification	4
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	4
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H2physisorption on covalent organic framework linkers and metalated linkers: a strategy to enhance binding strength	4
Impact of composition ratio of donor and acceptor moieties in conjugated polymer: optical and electrochemical properties	4
Unexpected reversal of reactivity in organic functionalities when immobilized together in a metal–organic framework (MOF)	4
Toward understanding biomolecular materials comprising intrinsically disordered proteins via simulation and experiment	4
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Advances in morphology control of organic semiconductor enabled organic transistor-based chemical sensors	4
Tailoring 6FDA-based click cross-linked membranes: modular synthesis and tunable gas separation	3
Wireframe DNA origami nanostructure with the controlled opening of edges	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	3
Design strategy and molecular level understanding: hole transport materials with suitable transition dipole orientation for OLEDs	3
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Development of a light-responsive fluorinated poly(arylene ether) copolymer containing azobenzene groups in the main polymer chain	3
Democratizing the rapid screening of protein expression for materials development	3
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Promising vaccine models against astrovirus MLB2 using integrated vaccinomics and immunoinformatics approaches	3
Aqueous microgels with engineered hydrophobic nano-domains	3
Augmentation of inductive effects through short range intramolecular hydrogen bonds for the improvement of cooperativity of trimeric rosettes	3
A Zn(ii) pillared-layer ultramicroporous metal–organic framework with matching molecular pockets for C2H2/CO2 separation	3
Construction of an organic cage-based porous ionic liquid using an aminal tying strategy	3
Exciplex-forming cohost systems with highly twisted hexaphenylbenzene-core donors for high-efficiency orange and red OLEDs	3
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Bayesian optimization for material discovery processes with noise	3
A review on fabrication, actuation, and application of magnetic force driven, light driven and DNA nano/microrobots in modern theranostics	3
Following the crystal growth of anthradithiophenes through atomistic molecular dynamics simulations and graph characterization	3
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Machine learning-based epoxy resin property prediction	3
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Rationally designed foldameric adjuvants enhance antibiotic efficacy via promoting membrane hyperpolarization	3
Iron oxide – poly(m-anthranilic acid)–poly(ε-caprolactone) electrospun composite nanofibers: fabrication and properties	3
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On the design of optimal computer experiments to model solvent effects on reaction kinetics	3
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Effect of fluorine atoms in flexible chains on the phase transitions and photophysical behavior of D–π–A-type 4-alkoxy-4′-cyanodiphenylacetylene	3
Design and engineering of neuroglobin to catalyze the synthesis of indigo and derivatives for textile dyeing	3
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Quantum interference dependence on molecular configurations for cross-conjugated systems in single-molecule junctions	2
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Recent advances in software tools for adsorption science and engineering	2
Efficient and strategical installations of quaternary ammonium groups in metal–organic frameworks for hydroxide conductivity	2
Controlling the photochromism of zirconium pyromellitic diimide-based metal–organic frameworks through coordinating solvents	2
Conjugated polyelectrolyte-based ternary exciton funnels via liposome scaffolds	2
Evolution of free volume elements in amorphous polymers undergoing uniaxial deformation: a molecular dynamics simulations study	2
Dual-state emissionversusno emission by manipulating the molecular structures of cyanovinyl–benzofuran derivatives	2
Casting light on molecular motions: controlling optical signal outputs of mechanically interlocked molecules	2
Multifaceted mutational immunotherapeutic approach to design therapeutic mAbs to combat monkeypox disease via integrated screening algorithms and antibody engineering	2
Anti-corrosive Prussian blue film modified by polydopamine for energy extraction and sensing in seawater	2
(Si and B)-heterocyclic carbenes and theoretical design of new molecules	2
In silico active learning for small molecule properties	2
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Through-space hopping transport in an iodine-doped perylene-based metal–organic framework	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
Dynamic processes in transient phases during self-assembly of organic semiconductor thin films	2
Functionalization of insulin nanofibrils with fluorophores involved in cascade Förster resonance energy transfer	2
DORA-XGB: an improved enzymatic reaction feasibility classifier trained using a novel synthetic data approach	2
Unraveling the impact of template geometry and confinement on template-assisted self-assembly of nanoparticles	2
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Synthesis, structure and stimulus-responsive properties of a metallogel of a designer ferrocene appended peptide mimetic	2
Molecular insights into the hydration of zwitterionic polymers	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
Fast-track computational access to reaction mechanisms provides comprehensive insights into aminolysis postpolymerization modification reactions	2
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Effect of substitution position of dibenzofuran-terminated robust hole-transporters on physical properties and TADF OLED performances	2
Recent development in machine learning of polymer membranes for liquid separation	2
Time-resolved operando analysis of the pyrolysis of a PECVD-deposited siloxane polymer using a combined DRIFTS–MS system	2
Functionalisation of conjugated macrocycles with type I and II concealed antiaromaticity via cross-coupling reactions	2