Molecular Systems Design & Engineering

Article	Citations
Reconstruction of realistic kerogen molecular models in shale oil and gas reservoirs: the physicochemical inversion method	106
Selective mineralization at hydrogel interface induced by fusion between peptide hydrogels	66
Contents list	51
Post engineering of a chemically stable MOF for selective and sensitive sensing of nitric oxide	39
Back cover	39
Inside front cover	39
Contents list	33
Si 5 -pentagonal rings and Y-shaped Si 4 building blocks in Li 32	32
Optimizing the structure and performance of biomimetic water channels	28
Back cover	24
Stable fabrication of internal micro-channels in polymers based on a thermal-electric coupling field	23
Synthesis of rod-shaped nano-hydroxyapatites using Aloe vera plant extract and their characterization	23
Back cover	22
Alignment and photooxidation dynamics of a perylene diimide chromophore in lipid bilayers	21
Computer-aided metal–organic framework screening and design approaches toward efficient carbon capture processes	21
Inside front cover	20
4D printing of light activated shape memory polymers with organic dyes	20
Self-assembled monolayers as hole-transporting materials for inverted perovskite solar cells	20
Hard carbon derived from Physalis alkekengi L. husks as a stable anode for sodium-ion batteries	20
Front cover	20
Front cover	20
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	20
TD-DFT study of the excited state intramolecular proton transfer (ESIPT) mechanism and photophysical properties in coumarin–benzothiazole derivatives: substitution and solvent effects	19
Back cover	19
Curved confinement directs anchoring-mediated structural transitions in highly chiral liquid crystal shells	19

Effect of intra-cyclohexane rings in H-shaped reactive molecules on the negative dispersion of optical retardation	19
Dinuclear indium phthalocyanine doped in PMMA glass used as nonlinear optical limiter	18
Exploring the oxygen evolution electrocatalysis of an amine-based cobalt metal–organic framework	18
Simple lattice model of surface-confined metal–organic networks consisting of linear nitrogen-bearing molecules and transition metals	18
Construction of amide-bonded supramolecular multifunctional fillers towards boosted self-healing, thermal conductivity and dielectric properties	18
Deep eutectic solvent boosted ruthenium catalysts for acetylene hydrochlorination	17
Harnessing peptide–cellulose interactions to tailor the performance of self-assembled, injectable hydrogels	16
Harnessing copovidone properties by hot melt extrusion with colloidal silicon dioxide for development of a novel co-processed pharmaceutical excipient	16
Electron and ion transport in semi-dilute conjugated polyelectrolytes: view from a coarse-grained tight binding model	16
Front cover	15
Development of vitrimer-based reusable prosthetic materials	15
Probing the structure and mechanics of intertwined homo- and hetero-supramolecular gel noodles	15
Process-based screening of porous materials for vacuum swing adsorption based on 1D classical density functional theory and PC-SAFT	15
Band gap engineering in pyridyl-functionalized two-dimensional (2D) CuSCN coordination polymers	15
Hierarchical anisotropy inheritance in interpenetrating polymer network hydrogels via multi-stage soft templating	15
Machine learning assisted identification of the matched energy level of materials for high open circuit voltage in binary organic solar cells	14
In silico study of the binding of daunomycin and phenylalanine transfer RNA: probe molecular recognition for structure-based drug design	14
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	14
PhaseTime: a Flory–Huggins-based computational framework for predicting time-dependent phase diagrams of reactive polymer blends	14
A quantum chemical assessment on the sensing ability of porphyrins and phthalocyanines towards volatile organic compounds using density functional theory investigations	13
Few-monolayer Ga film on Si(111): illusive gallenene formation and localization instead of superconductivity	13
Molecular analysis and design using generative artificial intelligence via multi-agent modeling	13
Styrene–butadiene–styrene-based stretchable electrospun nanofibers by carbon nanotube inclusion	13
Current rectification by nanoparticles in bipolar nanopores	12
Effects of ring sizes on the dynamic behaviors of [2]catenane	12
Back cover	12
Back cover	12
Investigation of novel indoline azo disperse dyes: synthesis, DFT simulation, and dyeing performance on PET and PA fabrics	12
Post-SELEX modifications with locked nucleic acids (LNA) of a SEA-specific DNA aptamer assisted by in silico modelling	11
Front cover	11
Contents list	11
Designing biphenanthridine-based singlet fission materials using computational chemistry	11
Two conjectures on 3D Voronoi structures: a toolkit with biomedical case studies	11
The effect of aliphatic chain length on the self-assembly of wedge-shaped cesium 3,4,5-tris(alkyloxy)benzenesulfonates	11
Precursor design for efficient synthesis of large-pore, sulfur-doped ordered mesoporous carbon through direct pyrolysis	11
The potential of microcrystalline cellulose- g -poly(itaconic acid) as α-tocopherol carrier material	11
Studies on the stereochemical behaviors of a winding vine-shaped molecular wire of a bithiophene dimer with molecular asymmetry	11
Two-state nanocomposite based on symmetric diblock copolymer and planar nanoparticles: mesoscopic simulation	10
Back cover	10
Ion-pair receptors based on tripodal building blocks: perspective on cooperative recognition and extraction of inorganic salts	10
Oleophobic coated composite materials based on multi-layer graphitic scaffolding: applications within aircraft propellant tanks and oil-spill clean-up	10
Tuning a coiled-coil hydrogel via computational design of supramolecular fiber assembly	10
Recent advances in 3D bioprinting of polysaccharide-based bioinks for fabrication of bioengineered tissues	10
Impact of the metal centre (Al 3+ , Fe 3+ ) on the post-synthetic lithiation of functionalized MIL	10
Contents list	10
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Enhanced glucose-responsivity of PBA–diol hydrogel networks by reducing crosslink affinity	10
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Molecular engineering of fluoroether electrolytes for lithium metal batteries	10
Shear-induced structural and viscosity changes of amphiphilic patchy nanocubes in suspension	9

Synthesis and catalytic application of ZSM-48 zeolite	9
Front cover	9
Contents list	9
Conformational behaviour of photoresponsive single-chain polymeric nanoparticles	9
Reactive degradable linear poly(aminoamide)s: synthesis, post-polymerization modifications and layer-by-layer coating	9
Exploring the temperature stability of CRISPR-Cas12b using molecular dynamics simulations	9
First-principles study on electrocatalytic CO 2 reduction by 2D TM 3 (HATNA) <	9
On the use of modelling antagonistic enzymes to aid in temporal programming of pH and PVA–borate gelation	9
Hydrothermal in situ bifunctional hydrazine-carboxylate ligand synthesis for creating 3D rare earth metal–organic frameworks	9
Front cover	9
Discovery of metal–organic frameworks for inverse CO 2 /C 2 H 2	9
Oxidative degradation of sequence-defined peptoid oligomers	9
Machine learning prediction of self-assembly and analysis of molecular structure dependence on the critical packing parameter	9
Front cover	9
Front cover	8
A molecular-design approach for selective sulfate separation from competitive acidic and alkaline aqueous media	8
Fast process-level screening of metal-organic frameworks for adsorption separation using 3D classical density functional theory	8
Back cover	8
Advancing the self-assembly of binary colloidal crystals of tetrahedra and octahedra with confinement	8
Is DFT enough? Towards accurate high-throughput computational screening of azobenzenes for molecular solar thermal applications	8
Extrapolative machine learning models for copolymers	8
Biobased copoly(acetal-triazole)s with tunable degradable properties	8
Heterogeneous nucleation and growth of MOF crystals on polymer substrate to fabricate chitosan/ZIF-8 hydrogels for efficient capture of CO 2	8
Contents list	8
Back cover	8
Stimuli-responsive structure–property switchable polymer materials	8
A new approach to enhance the performance of phthalonitrile: study of carborane curing agents with dual functions	8
Unsymmetrical squaraine dyes with extended conjugation for second-order nonlinear optics and TiO 2 sensitization to far-red light: a computational qu	8
Mesoscale modelling of polymer-mediated adhesion: application to tack tests	8
Front cover	7
Percolation of co-continuous domains in tapered copolymer networks	7
Effect of the hydrogen bond donor nature on the extraction ability of a tributyl phosphate-based deep eutectic solvent	7
Elucidating the interplay between entropy-driven and patch-mediated bonding in directing nanoscale assemblies	7
Graphene in rubber formulations: a comprehensive review and performance optimization insights	7
Bioinspired nucleolipid as a low molecular weight oleogelator for oil-in-water nanoemulsions	7
Application of automated network generation for retrosynthetic planning of potential corrosion inhibitors	7
Broadband absorption and light-energy transfer in a phenyl-core thiophene dendrimer with multiple π-conjugations	7
Development of xanthan gum-based solid desiccants for the extraction of water vapors from humid air	7
Improving DNA aptamers against a heart failure protein biomarker using structure-guided random mutation approaches for colourimetric biosensor development	7
Fitting a square peg in a round hole: parameterisation of quasi-spherical molecules employing the Mie potential	7
Two-photon microprinting of 3D emissive structures using tetraazaperylene-derived fluorophores	7
Back cover	7
Strategy for the isomerization of dibenzo[ b , d ]furan-based carbazole derivatives as hole transporting m	7
Correction: Describing the adsorption of doxorubicin on a PAMAM dendrimer by ab initio calculations	7
Self-supervised graph neural networks for polymer property prediction	6
Microfluidic perspectives on chimeric antigen receptor T-cell migration in solid tumours: highlighting physical confinement as a key barrier	6
Stable n-type organic small-molecule conductor enabled by chemically doped ternary components	6
Light-activation of molecular motors in polymersomes	6
Front cover	6
DynaMate: leveraging AI-agents for customized research workflows	6
Multiscale, techno-economic evaluation of isoreticular series of CALF-20 for biogas upgrading using a pressure/vacuum swing adsorption (PVSA) process	6
Host–guest cooperative bridged bicyclopolyynic (BBP) open-molecular cages with optical-switching properties	6
Front cover	6
Terbium-modified two-dimensional zirconium-based metal–organic frameworks for photoluminescence detection of nitrite	6
A systematic DFT screening of cationic faujasite-type zeolites for the adsorption of NO, NO 2 and H 2	6
Contents list	6
Synthesis and theoretical studies of the conformational behaviour of N -vinylcaprolactam/ N -vinylimidazol	6
Corrosion inhibitor screening for AA6014 aluminum alloy under different ambient conditions using a novel multielectrode methodology	6
On-surface polymerisation and self-assembly of DPP-based molecular wires	5
Inside front cover	5
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Machine learning highlights chemistry as the key factor in metal–organic frameworks for atmospheric water harvesting	5
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
Front cover	5
Dual-labelled polymeric micelles for singlet oxygen reporting in biological systems	5
Contents list	5
Unexpected reversal of reactivity in organic functionalities when immobilized together in a metal–organic framework (MOF)	5
Biodegradable glucosamine-amino acid-based ionic liquids as efficient water-based lubricant additives for green tribological chemistry	5
Design of simple interactions to assemble complex crystals from binary mixtures of colloidal particles	5
Inside front cover	5
Spectrum of sustainability adoption across industries: a multi-dimensional framework from molecular- to system-level impact	5
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Preferential orientation of anisotropic polythiophene rods toward macroscopic chain ordering	5
Accelerating multi-species field-theoretic simulations using Bayesian optimization	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
Nanosilver-loaded metal–organic framework UiO-66 with strong fungicidal activity	5
Towards stable biologics: understanding co-excipient effects on hydrophobic interactions and solvent network integrity	5
Front cover	5
Introduction to molecular engineering in MOFs: beyond reticular chemistry	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
Reweighting configurations generated by transferable, machine learned models for protein sidechain backmapping	4
Coordination-engineered Au–Cu–ligand catalysts for acetylene hydrochlorination: from active-site regulation to pilot-scale deactivation and regeneration	4
Toward understanding biomolecular materials comprising intrinsically disordered proteins via simulation and experiment	4
Democratizing the rapid screening of protein expression for materials development	4
Impact of composition ratio of donor and acceptor moieties in conjugated polymer: optical and electrochemical properties	4
Incorporating chemical information in matrix completion for efficient prediction of multidimensional tunneling corrections	4
CO 2 -switchable amidine-modified ZIF-90-stabilized Pickering emulsions for controllable Knoevenagel condensation reactions	4
Design of biomaterials through direct ring-opening metathesis polymerisation of functionalised cyclic alkenes	4
A review on fabrication, actuation, and application of magnetic force driven, light driven and DNA nano/microrobots in modern theranostics	4
Contents list	4
Azulene–porphyrin based covalent organic frameworks for applications in second order nonlinear optics	4
Reducing defect density in UiO-68–CHO is key for its efficient and reliable post-synthetic modification	4
WHO said what? Non-robust standards in citing WHO and EPA drinking water guidelines	4
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Front cover	4
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Conformal electrodeposition of ultrathin polymeric films with tunable properties from dual-functional monomers	4
A luminescent cationic MOF and its polymer composite membrane elicit selective sensing of antibiotics and pesticides in water	4
Laterally shifted dipole effect on the three-dimensional microstructures of Janus magnetic colloidal suspensions	4
Theoretical design of molecularly imprinted polypyrrole biosensor for the detection of renal failure biomarkers	4
Insights into controlling bacterial cellulose nanofiber film properties through balancing thermodynamic interactions and colloidal dynamics	4
Molecular bioengineering: computational tools, smart materials, and therapeutic systems	4
Accurate calculation of second osmotic virial coefficients of proteins using mixed Poisson–Boltzmann and extended DLVO theory	4
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Inside front cover	4
Empowering tomorrow's medicine: energy-driven micro/nano-robots redefining biomedical applications	4
Contents list	4
Contents list	4
Zr-containing UiO-66 metal–organic frameworks as efficient heterogeneous catalysts for glycerol valorization: synthesis of hyacinth and other glyceryl acetal fragrances	3
Effect of the Ga 2 O 3 crystal phase on photocatalytic degradation of perfluorooctanoic acid	3
Front cover	3
Front cover	3
Contents list	3
On the design of optimal computer experiments to model solvent effects on reaction kinetics	3
Outstanding Reviewers for Molecular Systems Design & Engineering in 2024	3
Tailoring 6FDA-based click cross-linked membranes: modular synthesis and tunable gas separation	3
Contents list	3
Front cover	3
Contents list	3
Machine learning-based epoxy resin property prediction	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
Back cover	3
Development of a light-responsive fluorinated poly(arylene ether) copolymer containing azobenzene groups in the main polymer chain	3
Ensuring structural fidelity of generated polymers with PoGE	3
A Zn( ii ) pillared-layer ultramicroporous metal–organic framework with matching molecular pockets for C 2	3
Tuning zwitterionic polymer interactions with water and ice through side-chain engineering	3
DORA-XGB: an improved enzymatic reaction feasibility classifier trained using a novel synthetic data approach	3
Construction of an organic cage-based porous ionic liquid using an aminal tying strategy	3
Iron oxide – poly( m -anthranilic acid)–poly(ε-caprolactone) electrospun composite nanofibers: fabrication and properties	3
Wireframe DNA origami nanostructure with the controlled opening of edges	3
Promising vaccine models against astrovirus MLB2 using integrated vaccinomics and immunoinformatics approaches	3
Front cover	3
Simulation and experimental evaluation of a freestanding triboelectric layer nanogenerator for self-powered electronics	3
Time-resolved operando analysis of the pyrolysis of a PECVD-deposited siloxane polymer using a combined DRIFTS–MS system	3
Controlling the photochromism of zirconium pyromellitic diimide-based metal–organic frameworks through coordinating solvents	2
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Contents list	2
Front cover	2
Ionic shielding of electrostatic interactions of fibrinogen during aggregate formation: a molecular dynamics study	2
Adsorption variations on the Ni(111) surface: electron density diversity from oxygen-containing functional groups	2
Unraveling the impact of template geometry and confinement on template-assisted self-assembly of nanoparticles	2
Multifaceted mutational immunotherapeutic approach to design therapeutic mAbs to combat monkeypox disease via integrated screening algorithms and antibod	2
Casting light on molecular motions: controlling optical signal outputs of mechanically interlocked molecules	2
Front cover	2
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Contents list	2
Evolution of free volume elements in amorphous polymers undergoing uniaxial deformation: a molecular dynamics simulations study	2
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Back cover	2
Contents list	2
Evaluating the CO 2 capture performance of a “phase-change” metal–organic framework in a pressure-vacuum swing adsorption process	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
Substituent effect on controlled release of fragrant aldehydes from pH-triggered nicotinoylhydrazone-based precursors	2
Effect of substitution position of dibenzofuran-terminated robust hole-transporters on physical properties and TADF OLED performances	2
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Augmentation of inductive effects through short range intramolecular hydrogen bonds for the improvement of cooperativity of trimeric rosettes	2
Inside front cover	2
(Si and B)-heterocyclic carbenes and theoretical design of new molecules	2
Molecular insights into the hydration of zwitterionic polymers	2
Soft material engineered synthetic polymer membranes: bridging design and application	2
The evolution of antifreeze proteins and the inspiration for the development of novel antifreeze materials	2
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Front cover	2
Efficient and strategical installations of quaternary ammonium groups in metal–organic frameworks for hydroxide conductivity	2
Front cover	2
Functionalisation of conjugated macrocycles with type I and II concealed antiaromaticity via cross-coupling reactions	2
Chiral self-organization of the TPPS 4 porphyrin assisted by molecular rotations	2
Overcoming expression bottlenecks in recombinant silk–elastin-like polypeptides via plasmid backbone and protein engineering approaches	2
Influence of metal-coordinating comonomers on the coordination structure and binding in magnetic poly(ionic liquid)s	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
Computational screening analysis of iron zeolites for selectively capturing NO x and CO over H	2
Bio-inspired dry adhesive pads using multi-walled carbon nanotube/polydimethylsiloxane composites for efficient wafer transfer robot arms in smart factories	1
Evaluating the density of organic compounds at variable temperatures by a norm descriptor-based QSPR model	1