Molecular Systems Design & Engineering

Papers
(The median citation count of Molecular Systems Design & Engineering is 1. 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 2020-10-01 to 2024-10-01.)
ArticleCitations
Bayesian optimization of nanoporous materials51
Featurization strategies for polymer sequence or composition design by machine learning49
Engineering metal–organic frameworks for adsorption-based gas separations: from process to atomic scale41
Stimuli-responsive structure–property switchable polymer materials40
Design and engineering of graphene nanostructures as independent solar-driven photocatalysts for emerging applications in the field of energy and environment32
Digital light processing 3D printing of hydrogels: a minireview30
Plasmon-driven photocatalytic molecular transformations on metallic nanostructure surfaces: mechanistic insights gained from plasmon-enhanced Raman spectroscopy29
A facile synthesis of novel polyaniline/graphene nanocomposite thin films for enzyme-free electrochemical sensing of hydrogen peroxide28
Organic molecular and polymeric electrets toward soft electronics25
Hydrogen bonded frameworks: smart materials used smartly25
Molecular engineering of complexation between RNA and biodegradable cationic gemini surfactants: role of the hydrophobic chain length25
Sequence-based peptide identification, generation, and property prediction with deep learning: a review24
Design, synthesis, structural analysis and quantum chemical insight into the molecular structure of coumarin derivatives23
Evaluation of anti-cancer and anti-metastatic effects of folate-PEGylated niosomes for co-delivery of letrozole and ascorbic acid on breast cancer cells23
Quantitative prediction of charge regulation in oligopeptides22
Modification of the crystallographic parameters in a biomaterial employing a series of gamma radiation doses22
Recent advances in stimuli-responsive polymers for sensing and actuation21
Bioinspired micro/nanomotors towards a self-propelled noninvasive diagnosis and treatment of cancer21
Chiral nematic liquid crystal droplets as a basis for sensor systems21
Zr-MOFs for CF4/CH4, CH4/H2, and CH4/N2 separation: towards the goal of discovering stable and effective adsorbents20
Structural features of indoline donors in D–A-π-A type organic sensitizers for dye-sensitized solar cells19
D–A–D structured triphenylamine fluorophore with bright dual-state emission for reversible mechanofluorochromism and trace water detection19
Click-functionalized hydrogel design for mechanobiology investigations18
Developing Pd(ii) based amphiphilic polymeric nanoparticles for pro-drug activation in complex media18
Recent advances in biomimetic fog harvesting: focusing on higher efficiency and large-scale fabrication18
Enzyme immobilization: polymer–solvent–enzyme compatibility17
Excitation wavelength-dependent room-temperature phosphorescence: unusual properties of novel phosphinoamines17
MOF catalysis meets biochemistry: molecular insights from the hydrolytic activity of MOFs towards biomolecules17
A detailed computational study on binding of kinase inhibitors into β-cyclodextrin: inclusion complex formation17
Improving high rate cycling limitations of thick sintered battery electrodes by mitigating molecular transport limitations through modifying electrode microstructure and electrolyte conductivity17
Recent advances in D–A–D based Pdots with NIR-II fluorescence for deep-tissue imaging16
Metal–organic framework composites from a mechanochemical process16
A generalized machine learning model for predicting ionic conductivity of ionic liquids16
Controlling the optical properties of boron subphthalocyanines and their analogues16
An investigation into the origin of variations in photovoltaic performance using D–D–π–A and D–A–π–A triphenylimidazole dyes with a copper electrolyte16
Vis-to-NIR electrochromism and bright-to-dark electrofluorochromism in a triazine and thiophene-based three-dimensional covalent polymer16
Advances in the molecular design of ionenes for a diverse range of applications16
State-of-the-art UV-assisted 3D printing via a rapid syringe-extrusion approach for photoactive vegetable oil acrylates produced in one-step synthesis16
Molecular engineering of 1,3,5-triaryl-2-pyrazoline fluorescent logic systems responsive to acidity and oxidisability and attachment to polymer beads15
Square patterns formed from the directed self-assembly of block copolymers15
Unified mechanistic interpretation of amine-assisted silica synthesis methods to enable design of more complex materials14
Molecular packing and film morphology control in organic electrochemical transistors14
Identification of novel candidates for inhibition ofLasR, a quorum-sensing receptor of multidrug resistantPseudomonas aeruginosa, through a specialized multi-levelin silicoapproac14
H2physisorption on covalent organic framework linkers and metalated linkers: a strategy to enhance binding strength13
Enhanced performance and stability of low-bandgap mixed lead–tin halide perovskite photovoltaic solar cells and photodetectors via defect passivation with UiO-66-NH2 metal–organic fr13
Recent advances in small molecular design for high performance non-fullerene organic solar cells13
Complex coacervation of statistical polyelectrolytes: role of monomer sequences and formation of inhomogeneous coacervates13
4D printing of light activated shape memory polymers with organic dyes13
Electrochemically mediated deionization: a review13
Dual-state emissionversusno emission by manipulating the molecular structures of cyanovinyl–benzofuran derivatives13
Ion beam nanoengineering of surfaces for molecular detection using surface enhanced Raman scattering12
Enabling spectral barcoding of SERS nanotags using gold nanostars12
Coarse-grained molecular dynamics study of the self-assembly of polyphilic bolaamphiphiles using the SAFT-γ Mie force field12
A luminescent cationic MOF and its polymer composite membrane elicit selective sensing of antibiotics and pesticides in water12
Evaluation of plant-derived semi-synthetic molecules against BRD3-BD2 protein: a computational strategy to combat breast cancer12
Fabrication and mechanical properties of knitted dissimilar polymeric materials with movable cross-links12
Rational approach for an optimized formulation of silver-exchanged zeolites for iodine capture from first-principles calculations12
Role of structural rigidity and collective behaviour in the molecular design of gas hydrate anti-agglomerants12
Molecular characterization of COVID-19 therapeutics: luteolin as an allosteric modulator of the spike protein of SARS-CoV-212
Recent advances in molecular programming of liquid crystal elastomers with additive manufacturing for 4D printing11
Terbium-modified two-dimensional zirconium-based metal–organic frameworks for photoluminescence detection of nitrite11
Self-assembled monolayers as hole-transporting materials for inverted perovskite solar cells11
n-Type polymer electron acceptors for organic solar cells11
Recent development in machine learning of polymer membranes for liquid separation11
Probing remdesivir nucleotide analogue insertion to SARS-CoV-2 RNA dependent RNA polymerase in viral replication11
Functionalized highly electron-rich redox-active electropolymerized 3,4-propylenedioxythiophenes as precursors and targets for bioelectronics and supercapacitors11
Sequential design of adsorption simulations in metal–organic frameworks11
A review of 3D printing technology for rapid medical diagnostic tools11
Surface forces and stratification in foam films formed with bile salts10
Engineering bio-inspired peptide–polyurea hybrids with thermo-responsive shape memory behaviour10
Application of transfer learning to predict diffusion properties in metal–organic frameworks10
Conductive Zn(ii)-metallohydrogels: the role of alkali metal cation size in gelation, rheology and conductance10
Computational investigation of multifunctional MOFs for adsorption and membrane-based separation of CF4/CH4, CH4/H2, CH4/N2, and N10
Bio-based adenine-containing copolyimides with high switching temperatures and high-strain storage10
Towards a machine learned thermodynamics: exploration of free energy landscapes in molecular fluids, biological systems and for gas storage and separation in metal–organic frameworks10
Demystifying the two-sided role of inorganic halides in the structure and performance of Ziegler–Natta catalysts10
CF3 H-bonding locked aromatic stacking of picric acid with mechanofluorochromic fluorophores: highly selective reusable sensor and rewritable fluorescence platform10
Recent progress on the construction of supramolecular organic frameworks based on macrocyclic hosts10
Understanding the role of rare-earth metal doping on the electronic structure and optical characteristics of ZnO9
Tuning hydrophobic composition in terpolymer-based anion exchange membranes to balance conductivity and stability9
New ecdysone receptor agonists: a computational approach for rational discovery of insecticides for crop protection9
Hydration shell stripping governs ion rejection in PAP[5] water channels9
The impact of cation–π, anion–π, and CH–π interactions on the excited-state intramolecular proton transfer of 1,4-dihydroxyanthraquinone9
Stable and transient self-propagating supramolecular gelation9
TD-DFT study of the excited state intramolecular proton transfer (ESIPT) mechanism and photophysical properties in coumarin–benzothiazole derivatives: substitution and solvent effects9
Twisted tetrathiafulvalene crystals9
Alginate as a green inhibitor of barite nucleation and crystal growth9
Machine learning assisted identification of the matched energy level of materials for high open circuit voltage in binary organic solar cells9
Design of thermoresponsive hydrogels by controlling the chemistry and imprinting of drug molecules within the hydrogel for enhanced loading and smart delivery of drugs9
Bayesian optimization for material discovery processes with noise9
Cyano-substituted oligo(p-phenylene-vinylene)s having linear and branched octyloxy groups: control of aggregation and emission properties via C8 alkyl chain difference8
Wood modification for the synthesis of MOF@wood composite materials with increased metal–organic framework (MOF) loading8
Leveraging genetic algorithms to maximise the predictive capabilities of the SOAP descriptor8
Thermal behavior and polymorphism of 2,9-didecyldinaphtho[2,3-b:2′,3′-f]thieno[3,2-b]thiophene thin films8
Charge transport and antiferromagnetic ordering in nitroxide radical crystals8
Quantum interference dependence on molecular configurations for cross-conjugated systems in single-molecule junctions8
Alkylation of poly-substituted aromatics to probe effects of mesopores in hierarchical zeolites with differing frameworks and crystal sizes8
Computational discovery of high charge mobility self-assembling π-conjugated peptides8
Design and engineering of neuroglobin to catalyze the synthesis of indigo and derivatives for textile dyeing8
High-throughput and data driven strategies for the design of deep-eutectic solvent electrolytes8
SARS-CoV-2 spike protein N501Y mutation causes differential species transmissibility and antibody sensitivity: a molecular dynamics and alchemical free energy study8
Peripherally and non-peripherally carboxylic acid substituted Cu(ii) phthalocyanine/reduced graphene oxide nanohybrids for hydrogen evolution reaction catalysts8
Effect of fluorine atoms in flexible chains on the phase transitions and photophysical behavior of D–π–A-type 4-alkoxy-4′-cyanodiphenylacetylene8
Lithium polysulfide conformer analysis in ether-based solvents for Li–S batteries7
A Cu(ii)-triggered release system by l-cysteine functionalized gold nanoparticles for “on-demand” molecular delivery and bioimaging in cells7
Engineered protein–iron oxide hybrid biomaterial for MRI-traceable drug encapsulation7
Highly efficient and stable green fluorescent OLEDs with high color purity using a BODIPY derivative7
Competitive adsorption of phenol and toluene onto silica-supported transition metal clusters for biofuel purification7
In silico active learning for small molecule properties7
Aluminum functionalized few-layer silicene as anode material for alkali metal ion batteries7
Rheological and structural properties of associated polymer networks studied via non-equilibrium molecular dynamics simulation7
BaO-doped silicate and borosilicate glasses for enhanced chemical durability: molecular dynamics simulations based strategy for glass design6
Designing stable bimetallic nanoclusters via an iterative two-step optimization approach6
Advances in morphology control of organic semiconductor enabled organic transistor-based chemical sensors6
Design and basic properties of polyester vitrimers combined with an ionomer concept6
Probing the evolution of conductivity and structural changes in vapor-F4TCNQ doped P3HT6
Electrospun polyacrylonitrile/2-(acryloyloxy)ethyl ferrocenecarboxylate polymer blend nanofibers6
Monitoring the dependence of the photovoltaic properties of dye-sensitized solar cells from the structure of D–A–π–A-type sensitizers with a 9-(p-tolyl)-2,3,4,4a,9,9a-hexahydro-1H-1,4-me6
Facile and eco-friendly synthesis of hydrogen bonding-rich bio-based bisbenzoxazine resins with low surface free energy, strong adhesion strength and high thermal stability6
Sustainable functionalization of carbon black via dry ball milling6
Additive manufacturing: modular platform for 3D printing fluid-containing monoliths6
A review on fabrication, actuation, and application of magnetic force driven, light driven and DNA nano/microrobots in modern theranostics6
Design of biomaterials through direct ring-opening metathesis polymerisation of functionalised cyclic alkenes6
Substituent effects on the mechanochemical response of zinc dialkyldithiophosphate6
From phosphine-stabilised towards naked Au8 clusters through ZIF-8 encapsulation6
On the estimation of the molecular inaccessible volume and the molecular accessible surface of a ligand in protein–ligand systems6
In silico screening of drug candidates for thermoresponsive liposome formulations6
Metal–organic framework-derived semiconductors for photocatalytic hydrogen production6
Identification of novel aptamers targeting cathepsin B-overexpressing prostate cancer cells6
Design, biomimetic synthesis, and tumor photothermal therapy of peptide-based two-dimensional photothermal conversion nanomaterials6
Donor-free oligothiophene based dyes with di-anchor architecture for dye-sensitized solar cells6
Insertion free energy of PAP[5] water channels into block copolymer membranes6
Molecular engineering of fluoroether electrolytes for lithium metal batteries6
Molecular insights into the hydration of zwitterionic polymers6
Surface segregation in the AgAuCuPdPt high entropy alloy: insights from molecular simulations6
Designing bioinspired green nanosilicas using statistical and machine learning approaches6
Dynamic processes in transient phases during self-assembly of organic semiconductor thin films6
Mixed membrane matrices (MMMs) based on Nafion® pristine/defected-UiO-66(Zr) MOFs: assessment of the effects of dopants on cluster morphology6
Effects of MOF linker rotation and functionalization on methane uptake and diffusion6
Crystal structure of a 1,6-bis(phenylethynyl)pyrene-based cyclophane that exhibits mechanochromic luminescence6
Unveiling the role of structure–property correlation and its validation towards engineering the application potential of sol–gel derived mesoporous gamma-alumina5
A new approach to enhance the performance of phthalonitrile: study of carborane curing agents with dual functions5
Accessing accelerated molecular diffusion by nanopore alignment in a MOF thin film5
Machine learning prediction of self-assembly and analysis of molecular structure dependence on the critical packing parameter5
Naturally occurring polyphenols as building blocks for supramolecular liquid crystals – substitution pattern dominates mesomorphism5
Side chain effect on the electrochemical and optical properties of thieno[3,4-c]pyrrole-4,6-dione based donor–acceptor donor type monomers and polymers5
Precursor design for efficient synthesis of large-pore, sulfur-doped ordered mesoporous carbon through direct pyrolysis5
Multifaceted mutational immunotherapeutic approach to design therapeutic mAbs to combat monkeypox disease via integrated screening algorithms and antibody engineering5
Understanding and design of non-conservative optical matter systems using Markov state models5
Tailoring 6FDA-based click cross-linked membranes: modular synthesis and tunable gas separation5
Synthesis, characterization, and investigation of capacitance and redox properties of self-assembled Phe–Phe with ferrocene conjugates5
Democratizing the rapid screening of protein expression for materials development5
Microstructure study of fractured polar bear hair for toughening, strengthening, stiffening designs via energy dissipation and crack deflection mechanisms in materials5
Structure and properties of polymer/two-dimensional nanomaterials studied via molecular dynamics simulation: a review5
Identification of bioprivileged molecules: expansion of a computational approach to broader molecular space5
Rational design of porous organic molecules (POMs) based on B-heterocyclic carbenes5
Cationic and radical polymerization using a boron–thienothiophene–triphenylamine based D–π–A type photosensitizer under white LED irradiation5
Approach to tune drug release in particles fabricated from methacrylate functionalized polylactides5
Molecular engineering of α and β peripherally tri-halogenated substituted boron subphthalocyanines as mixed alloys to control physical and electrochemical properties for organic photovoltaic applicati5
Multimodal generative neural networks and molecular dynamics based identification of PDK1 PIF-pocket modulators5
Mechanistic understanding of efficient electrocatalytic hydrogen evolution reaction on a 2D monolayer WSSe Janus transition metal dichalcogenide5
Heterogeneous nucleation and growth of MOF crystals on polymer substrate to fabricate chitosan/ZIF-8 hydrogels for efficient capture of CO25
Combining multi-scale simulations and experiments to unveil the adsorption of methylene blue in graphene tridimensional-based materials5
Tuning a coiled-coil hydrogel via computational design of supramolecular fiber assembly5
Heat triggered molecular restructuring results in triple gel–gel–gel transformations in a Li+-integrated metallogel5
Influence of metal ion crosslinking on the nanostructures, stiffness, and biofunctions of bioactive peptide hydrogels5
Microtubule-inspired functionalization of carbon nanotubes: a biomimetic carrier design5
Machine learning predictions of diffusion in bulk and confined ionic liquids using simple descriptors5
Post-synthetic modification and chemical modulation of the ZIF-8 MOF using 3-mercaptopropionic acid (MPA): a multi-technique study on thermodynamic and kinetic aspects5
3D-printed, configurable, paper-based, and autonomous multi-organ-on-paper platforms4
Reticular chemistry of uranyl phosphonates: synthesis, design, and beyond4
Data-driven models for predicting intrinsically disordered protein polymer physics directly from composition or sequence4
Variation of interaction zone size for the target design of 2D supramolecular networks4
Introduction to nature-inspired solutions for engineering4
Thermodynamic and structural insights into the repurposing of drugs that bind to SARS-CoV-2 main protease4
Effects of molecular flexibility and head group repulsion on aramid amphiphile self-assembly4
Aza-bicyclooctadiene/tetracyclooctane couples as promising photoswitches for molecular solar thermal energy storage applications4
Effect of substitution position of dibenzofuran-terminated robust hole-transporters on physical properties and TADF OLED performances4
Polyethylene-glycol-modified zwitterionic polymer assisted protein aggregation arrest and refolding4
Predicting mixing free energy using mutual ghosting4
Dinuclear indium phthalocyanine doped in PMMA glass used as nonlinear optical limiter4
Correlation of self-assembly and thermal conducting properties of PEG-backbone polyether with a room temperature mesophase4
Remediation of pharmaceuticals from wastewater via computationally selected molecularly imprinted polymers4
Learning effective SDEs from Brownian dynamic simulations of colloidal particles4
Optimizing the structure and performance of biomimetic water channels4
Molecule superstructures for computer-aided molecular and process design4
Post engineering of a chemically stable MOF for selective and sensitive sensing of nitric oxide4
Water harvesting properties of a zwitterionic metal–organic framework4
Heterogeneous protein co-assemblies with tunable functional domain stoichiometry4
Formic acid dehydrogenation over single atom Pd-deposited carbon nanocones for hydrogen production: a mechanistic DFT study4
Rationally designed foldameric adjuvants enhance antibiotic efficacy via promoting membrane hyperpolarization4
Molecular understanding of the impacts of structural characteristics on ethanol adsorption performance for adsorption heat pumps4
Percolation of co-continuous domains in tapered copolymer networks4
Aggregation-induced enhanced fluorescence by hydrogen bonding in π-conjugated tricarbocycles with a CF2CF2-containing cyclohexa-1,3-diene skeleton4
Cyclotriguaiacyclene-functionalized trans-cinnamic acid with alkyl arms: an efficient supramolecular system for solar cell and liquid crystalline applications4
Study of the structure–activity relationship of metallocene-catalysed poly-α-olefin (mPAO) base oil4
Factors influencing the catalytic activity of metal-dependent histidine-rich peptides: sequence, conformation, stereochemistry, self-assembly or their interplay?4
Controlling light emitting properties in bis(pyrenyl)-di-imines by tuning the chemical functionality of the spacer group4
Development of hybrid coarse-grained atomistic models for rapid assessment of local structuring of polymeric semiconductors4
Peptide-templated biomineralization of titanium dioxide toward improved light absorption and photodegradation activity4
Encapsulating and decontaminating of sarin by heptakis(2,3,6-tri-O-methyl)-β-cyclodextrin: MD simulations and QM calculations4
Efficient photoswitchable organometallic complexes with azobenzene and stilbene units: the case of Au(i)4
Single-atom cobalt encapsulated in carbon nanotubes as an effective catalyst for enhancing sulfur conversion in lithium–sulfur batteries4
Nucleation and growth of blue phase liquid crystals on chemically-patterned surfaces: a surface anchoring assisted blue phase correlation length4
Electron and ion transport in semi-dilute conjugated polyelectrolytes: view from a coarse-grained tight binding model4
Bayesian optimization of the composition of the lanthanide metal–organic framework MIL-103 for white-light emission4
Self-organizing maps as a data-driven approach to elucidate the packing motifs of perylene diimide derivatives3
Multi-doped ceria-based composite as a promising low-temperature electrolyte with enhanced ionic conductivity for steam electrolysis3
Recent advances in software tools for adsorption science and engineering3
Conjugated polyelectrolyte-based ternary exciton funnels via liposome scaffolds3
Design of carbon–ceramic composite membranes with tunable molecular cut-offs from a carboxylic benzoxazine ligand chelated to silica–zirconia3
An energetics assessment of benzo[a]tetracene and benzo[a]pyrene as triplet–triplet annihilation emitters3
Influence of metal-coordinating comonomers on the coordination structure and binding in magnetic poly(ionic liquid)s3
Single junction binary and ternary polymer solar cells-based D–A structured copolymer with low lying HOMO energy level and two nonfullerene acceptors3
Active learning of polarizable nanoparticle phase diagrams for the guided design of triggerable self-assembling superlattices3
Protein crystallisation with gas microbubbles as soft template in a microfluidic device3
Metal–organic framework clustering through the lens of transfer learning3
The persistence length of linear surfactants modulates the self-assembly of reverse micelles and their diffusion in nonpolar solvents3
Reproduction of super-multicomponent self-assembled structures and their functionality using coarse-grained molecular simulation – the example of cleansing agents3
Through-space hopping transport in an iodine-doped perylene-based metal–organic framework3
Conformal electrodeposition of ultrathin polymeric films with tunable properties from dual-functional monomers3
Current rectification by nanoparticles in bipolar nanopores3
Crystal engineering of alkylethynyl fluoroanthradithiophenes3
Polyelectrolyte complex scaffoldings for photocrosslinked hydrogels3
Engineering the chemical structure of H-shaped reactive molecules for negative dispersion of retardation3
Designing molecules with a high-spin (quintet,S= 2) ground state for magnetic and spintronic applications3
A computational framework for evaluating molecular dynamics potential parameters employing quantum mechanics3
Aqueous microgels with engineered hydrophobic nano-domains3
Targeting Pseudomonas aeruginosa MvfR in the battle against biofilm formation: a multi-level computational approach3
Shear-induced structural and viscosity changes of amphiphilic patchy nanocubes in suspension3
Oxidative degradation of sequence-defined peptoid oligomers3
Engineering plastic phase transitions via solid solutions: the case of “reordering frustration” in ionic plastic crystals of hydroxyquinuclidinium salts3
Fast-track computational access to reaction mechanisms provides comprehensive insights into aminolysis postpolymerization modification reactions3
Inhibition of lithium dendrite growth with highly concentrated ions: cellular automaton simulation and surrogate model with ensemble neural networks3
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 fluores3
Predictive design of ordered mesoporous silica with well-defined, ultra-large mesopores3
Full parameter space exploration of microphase separation of block copolymer brushes within a single simulation framework3
Iron oxide – poly(m-anthranilic acid)–poly(ε-caprolactone) electrospun composite nanofibers: fabrication and properties3
Changing the surface properties with a “click”: functionalization of DLP-printed structures exploiting residual acrylate functions3
Alignment and photooxidation dynamics of a perylene diimide chromophore in lipid bilayers2
A systematic DFT screening of cationic faujasite-type zeolites for the adsorption of NO, NO2 and H2O2
Simple lattice model of surface-confined metal–organic networks consisting of linear nitrogen-bearing molecules and transition metals2
Mixing ligands to enhance gas uptake in polyMOFs2
Correction: Self-assembled blue-light emitting materials for their liquid crystalline and OLED applications: from a simple molecular design to supramolecular materials2
Recent advances in metal–organic frameworks for lubrication2
Facile development of microstructure-engineered, ligand-chelated SiO2–ZrO2 composite membranes for molecular separations2
Design of LCST-type phase separation of poly(4-hydroxystyrene)2
Two-photon microprinting of 3D emissive structures using tetraazaperylene-derived fluorophores2
An experimental evidence for the key role of diphenylalanine in fibril formation2
Describing the adsorption of doxorubicin on a PAMAM dendrimer by ab initio calculations2
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