Molecular Systems Design & Engineering

Papers
(The TQCC of Molecular Systems Design & Engineering is 6. The table below lists those papers that are above that threshold based on CrossRef citation counts [max. 250 papers]. The publications cover those that have been published in the past four years, i.e., from 2021-09-01 to 2025-09-01.)
ArticleCitations
Selective mineralization at hydrogel interface induced by fusion between peptide hydrogels79
Si5-pentagonal rings and Y-shaped Si4building blocks in Li32Si18system: similarities with the crystalline Zintl phase Li12Si768
Back cover44
Contents list41
Back cover41
Back cover39
Synthesis, characterization, and investigation of capacitance and redox properties of self-assembled Phe–Phe with ferrocene conjugates35
Synthesis of rod-shaped nano-hydroxyapatites using Aloe vera plant extract and their characterization33
Stable fabrication of internal micro-channels in polymers based on a thermal-electric coupling field32
Alignment and photooxidation dynamics of a perylene diimide chromophore in lipid bilayers32
Self-assembled monolayers as hole-transporting materials for inverted perovskite solar cells31
Inside front cover31
Optimizing the structure and performance of biomimetic water channels29
Application of transfer learning to predict diffusion properties in metal–organic frameworks26
Post engineering of a chemically stable MOF for selective and sensitive sensing of nitric oxide25
Front cover25
Front cover25
Hard carbon derived from Physalis alkekengi L. husks as a stable anode for sodium-ion batteries25
Front cover25
Electron and ion transport in semi-dilute conjugated polyelectrolytes: view from a coarse-grained tight binding model24
Back cover24
Unveiling the role of structure–property correlation and its validation towards engineering the application potential of sol–gel derived mesoporous gamma-alumina23
Inside front cover22
Correlation of self-assembly and thermal conducting properties of PEG-backbone polyether with a room temperature mesophase22
Effect of intra-cyclohexane rings in H-shaped reactive molecules on the negative dispersion of optical retardation22
Exploring the oxygen evolution electrocatalysis of an amine-based cobalt metal–organic framework21
Deep eutectic solvent boosted ruthenium catalysts for acetylene hydrochlorination20
Design and engineering of graphene nanostructures as independent solar-driven photocatalysts for emerging applications in the field of energy and environment19
Core–shell magnetic nanoparticles deliver singlet oxygen for mild oxidations: rechargeable, removable, reusable19
4D printing of light activated shape memory polymers with organic dyes19
Construction of amide-bonded supramolecular multifunctional fillers towards boosted self-healing, thermal conductivity and dielectric properties19
Dinuclear indium phthalocyanine doped in PMMA glass used as nonlinear optical limiter18
Synthesis, physical properties, and OFET characteristics of a propeller-shaped molecule with a dithiarubicene blade18
Additive manufacturing: modular platform for 3D printing fluid-containing monoliths18
Simple lattice model of surface-confined metal–organic networks consisting of linear nitrogen-bearing molecules and transition metals18
Curved confinement directs anchoring-mediated structural transitions in highly chiral liquid crystal shells17
Harnessing peptide–cellulose interactions to tailor the performance of self-assembled, injectable hydrogels17
Thermal behavior and polymorphism of 2,9-didecyldinaphtho[2,3-b:2′,3′-f]thieno[3,2-b]thiophene thin films16
The pivotal role of the carbonyl group in methoxy chalcones: comprehensive analyses of the structure and computational insights into binding affinity towards monoamine oxidase enzymes16
Band gap engineering in pyridyl-functionalized two-dimensional (2D) CuSCN coordination polymers16
TD-DFT study of the excited state intramolecular proton transfer (ESIPT) mechanism and photophysical properties in coumarin–benzothiazole derivatives: substitution and solvent effects16
Engineering the chemical structure of H-shaped reactive molecules for negative dispersion of retardation15
Predicting mixing free energy using mutual ghosting15
Active learning of polarizable nanoparticle phase diagrams for the guided design of triggerable self-assembling superlattices15
Development of vitrimer-based reusable prosthetic materials14
Molecular analysis and design using generative artificial intelligence via multi-agent modeling14
Back cover14
Contents list14
Front cover14
Front cover14
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 TADF13
Process-based screening of porous materials for vacuum swing adsorption based on 1D classical density functional theory and PC-SAFT13
In silicostudy of the binding of daunomycin and phenylalanine transfer RNA: probe molecular recognition for structure-based drug design13
Front cover13
Post-synthetic modification and chemical modulation of the ZIF-8 MOF using 3-mercaptopropionic acid (MPA): a multi-technique study on thermodynamic and kinetic aspects13
Machine learning assisted identification of the matched energy level of materials for high open circuit voltage in binary organic solar cells13
Contents list13
Current rectification by nanoparticles in bipolar nanopores12
Back cover12
Few-monolayer Ga film on Si(111): illusive gallenene formation and localization instead of superconductivity12
A quantum chemical assessment on the sensing ability of porphyrins and phthalocyanines towards volatile organic compounds using density functional theory investigations12
Developing Pd(ii) based amphiphilic polymeric nanoparticles for pro-drug activation in complex media12
Investigation of novel indoline azo disperse dyes: synthesis, DFT simulation, and dyeing performance on PET and PA fabrics12
Contents list12
Studies on the stereochemical behaviors of a winding vine-shaped molecular wire of a bithiophene dimer with molecular asymmetry12
Understanding and design of non-conservative optical matter systems using Markov state models12
Back cover12
Effects of ring sizes on the dynamic behaviors of [2]catenane11
Two conjectures on 3D Voronoi structures: a toolkit with biomedical case studies11
Styrene–butadiene–styrene-based stretchable electrospun nanofibers by carbon nanotube inclusion11
Polyethylene-glycol-modified zwitterionic polymer assisted protein aggregation arrest and refolding11
Back cover11
An atomistic perspective on the diffusion and permeation of hydrogen and isotopes through an engineered nanoporous silica membrane using molecular dynamics simulations11
Heterogeneous protein co-assemblies with tunable functional domain stoichiometry11
The effect of aliphatic chain length on the self-assembly of wedge-shaped cesium 3,4,5-tris(alkyloxy)benzenesulfonates11
Post-SELEX modifications with locked nucleic acids (LNA) of a SEA-specific DNA aptamer assisted by in silico modelling10
Recent advances in 3D bioprinting of polysaccharide-based bioinks for fabrication of bioengineered tissues10
Precursor design for efficient synthesis of large-pore, sulfur-doped ordered mesoporous carbon through direct pyrolysis10
Two-state nanocomposite based on symmetric diblock copolymer and planar nanoparticles: mesoscopic simulation10
Engineering plastic phase transitions via solid solutions: the case of “reordering frustration” in ionic plastic crystals of hydroxyquinuclidinium salts10
Back cover10
Designing biphenanthridine-based singlet fission materials using computational chemistry10
Wood modification for the synthesis of MOF@wood composite materials with increased metal–organic framework (MOF) loading10
High-throughput and data driven strategies for the design of deep-eutectic solvent electrolytes10
Synthesis and catalytic application of ZSM-48 zeolite9
Oleophobic coated composite materials based on multi-layer graphitic scaffolding: applications within aircraft propellant tanks and oil-spill clean-up9
Oxidative degradation of sequence-defined peptoid oligomers9
Ion beam nanoengineering of surfaces for molecular detection using surface enhanced Raman scattering9
First-principles study on electrocatalytic CO2 reduction by 2D TM3(HATNA)2: products and mechanism9
The potential of microcrystalline cellulose-g-poly(itaconic acid) as α-tocopherol carrier material9
A diversity maximizing active learning strategy for graph neural network models of chemical properties9
Correction: Engineering metal–organic frameworks for adsorption-based gas separations: from process to atomic scale9
Reactive degradable linear poly(aminoamide)s: synthesis, post-polymerization modifications and layer-by-layer coating9
Enhanced glucose-responsivity of PBA–diol hydrogel networks by reducing crosslink affinity9
Impact of the metal centre (Al3+, Fe3+) on the post-synthetic lithiation of functionalized MIL-53s and the electrochemical properties of lithiated derivatives9
Front cover9
Back cover9
Tuning a coiled-coil hydrogel via computational design of supramolecular fiber assembly9
Front cover8
Discovery of metal–organic frameworks for inverse CO2/C2H2 separation by synergizing molecular simulation and machine learning8
Contents list8
A new approach to enhance the performance of phthalonitrile: study of carborane curing agents with dual functions8
Machine learning prediction of self-assembly and analysis of molecular structure dependence on the critical packing parameter8
Molecular engineering of fluoroether electrolytes for lithium metal batteries8
Back cover8
Activating the p53 anti-cancer pathway by targeting the MDM2/MDMX dimer interface with short peptide segments: a computational peptide design experiment8
Shear-induced structural and viscosity changes of amphiphilic patchy nanocubes in suspension8
On the use of modelling antagonistic enzymes to aid in temporal programming of pH and PVA–borate gelation8
Front cover8
Front cover8
The ridge integration method and its application to molecular sieving, demonstrated for gas purification via graphdiyne membranes7
Heterogeneous nucleation and growth of MOF crystals on polymer substrate to fabricate chitosan/ZIF-8 hydrogels for efficient capture of CO27
Percolation of co-continuous domains in tapered copolymer networks7
Contents list7
Broadband absorption and light-energy transfer in a phenyl-core thiophene dendrimer with multiple π-conjugations7
Biobased copoly(acetal-triazole)s with tunable degradable properties7
Is DFT enough? Towards accurate high-throughput computational screening of azobenzenes for molecular solar thermal applications7
BaO-doped silicate and borosilicate glasses for enhanced chemical durability: molecular dynamics simulations based strategy for glass design7
Design, synthesis, structural analysis and quantum chemical insight into the molecular structure of coumarin derivatives7
Correction: Describing the adsorption of doxorubicin on a PAMAM dendrimer by ab initio calculations7
Extrapolative machine learning models for copolymers7
A molecular-design approach for selective sulfate separation from competitive acidic and alkaline aqueous media7
Front cover7
Stimuli-responsive structure–property switchable polymer materials7
Front cover7
Application of automated network generation for retrosynthetic planning of potential corrosion inhibitors7
Contents list6
Fitting a square peg in a round hole: parameterisation of quasi-spherical molecules employing the Mie potential6
DynaMate: leveraging AI-agents for customized research workflows6
Elucidating the interplay between entropy-driven and patch-mediated bonding in directing nanoscale assemblies6
A systematic DFT screening of cationic faujasite-type zeolites for the adsorption of NO, NO2 and H2O6
Two-photon microprinting of 3D emissive structures using tetraazaperylene-derived fluorophores6
Host–guest cooperative bridged bicyclopolyynic (BBP) open-molecular cages with optical-switching properties6
Front cover6
Front cover6
Identification of novel aptamers targeting cathepsin B-overexpressing prostate cancer cells6
State-of-the-art UV-assisted 3D printing via a rapid syringe-extrusion approach for photoactive vegetable oil acrylates produced in one-step synthesis6
Unsymmetrical squaraine dyes with extended conjugation for second-order nonlinear optics and TiO2 sensitization to far-red light: a computational quantum chemical study6
Development of xanthan gum-based solid desiccants for the extraction of water vapors from humid air6
Mesoscale modelling of polymer-mediated adhesion: application to tack tests6
Multimodal generative neural networks and molecular dynamics based identification of PDK1 PIF-pocket modulators6
Graphene in rubber formulations: a comprehensive review and performance optimization insights6
Computational investigation of multifunctional MOFs for adsorption and membrane-based separation of CF4/CH4, CH4/H2, CH4/N2, and N6
Front cover6
Predictive design of ordered mesoporous silica with well-defined, ultra-large mesopores6
Self-supervised graph neural networks for polymer property prediction6
Identification of novel candidates for inhibition ofLasR, a quorum-sensing receptor of multidrug resistantPseudomonas aeruginosa, through a specialized multi-levelin silicoapproac6
Improving DNA aptamers against a heart failure protein biomarker using structure-guided random mutation approaches for colourimetric biosensor development6
Molecular engineering of complexation between RNA and biodegradable cationic gemini surfactants: role of the hydrophobic chain length6
Back cover6
Digital light processing 3D printing of hydrogels: a minireview6
Terbium-modified two-dimensional zirconium-based metal–organic frameworks for photoluminescence detection of nitrite6
Synthesis and theoretical studies of the conformational behaviour of N-vinylcaprolactam/N-vinylimidazole copolymers in selective solvent6
Stable n-type organic small-molecule conductor enabled by chemically doped ternary components6
Light-activation of molecular motors in polymersomes6
0.28643584251404