Molecular Systems Design & Engineering

Article	Citations
Bayesian optimization of nanoporous materials	51
Featurization strategies for polymer sequence or composition design by machine learning	49
Stimuli-responsive structure–property switchable polymer materials	42
Engineering metal–organic frameworks for adsorption-based gas separations: from process to atomic scale	41
Design and engineering of graphene nanostructures as independent solar-driven photocatalysts for emerging applications in the field of energy and environment	37
Digital light processing 3D printing of hydrogels: a minireview	30
Plasmon-driven photocatalytic molecular transformations on metallic nanostructure surfaces: mechanistic insights gained from plasmon-enhanced Raman spectroscopy	29
A facile synthesis of novel polyaniline/graphene nanocomposite thin films for enzyme-free electrochemical sensing of hydrogen peroxide	28
Hydrogen bonded frameworks: smart materials used smartly	27
Organic molecular and polymeric electrets toward soft electronics	25
Molecular engineering of complexation between RNA and biodegradable cationic gemini surfactants: role of the hydrophobic chain length	25
Sequence-based peptide identification, generation, and property prediction with deep learning: a review	24
Evaluation of anti-cancer and anti-metastatic effects of folate-PEGylated niosomes for co-delivery of letrozole and ascorbic acid on breast cancer cells	23
Design, synthesis, structural analysis and quantum chemical insight into the molecular structure of coumarin derivatives	23
Modification of the crystallographic parameters in a biomaterial employing a series of gamma radiation doses	22
Quantitative prediction of charge regulation in oligopeptides	22
Bioinspired micro/nanomotors towards a self-propelled noninvasive diagnosis and treatment of cancer	21
Chiral nematic liquid crystal droplets as a basis for sensor systems	21
Recent advances in stimuli-responsive polymers for sensing and actuation	21
Zr-MOFs for CF4/CH4, CH4/H2, and CH4/N2 separation: towards the goal of discovering stable and effective adsorbents	20
D–A–D structured triphenylamine fluorophore with bright dual-state emission for reversible mechanofluorochromism and trace water detection	19
Structural features of indoline donors in D–A-π-A type organic sensitizers for dye-sensitized solar cells	19
Developing Pd(ii) based amphiphilic polymeric nanoparticles for pro-drug activation in complex media	18
Recent advances in biomimetic fog harvesting: focusing on higher efficiency and large-scale fabrication	18
Click-functionalized hydrogel design for mechanobiology investigations	18

Excitation wavelength-dependent room-temperature phosphorescence: unusual properties of novel phosphinoamines	17
MOF catalysis meets biochemistry: molecular insights from the hydrolytic activity of MOFs towards biomolecules	17
A detailed computational study on binding of kinase inhibitors into β-cyclodextrin: inclusion complex formation	17
Improving high rate cycling limitations of thick sintered battery electrodes by mitigating molecular transport limitations through modifying electrode microstructure and electrolyte conductivity	17
Enzyme immobilization: polymer–solvent–enzyme compatibility	17
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 electrolyte	16
Vis-to-NIR electrochromism and bright-to-dark electrofluorochromism in a triazine and thiophene-based three-dimensional covalent polymer	16
Advances in the molecular design of ionenes for a diverse range of applications	16
State-of-the-art UV-assisted 3D printing via a rapid syringe-extrusion approach for photoactive vegetable oil acrylates produced in one-step synthesis	16
Recent advances in D–A–D based Pdots with NIR-II fluorescence for deep-tissue imaging	16
Metal–organic framework composites from a mechanochemical process	16
A generalized machine learning model for predicting ionic conductivity of ionic liquids	16
Controlling the optical properties of boron subphthalocyanines and their analogues	16
Molecular engineering of 1,3,5-triaryl-2-pyrazoline fluorescent logic systems responsive to acidity and oxidisability and attachment to polymer beads	15
Square patterns formed from the directed self-assembly of block copolymers	15
Identification of novel candidates for inhibition ofLasR, a quorum-sensing receptor of multidrug resistantPseudomonas aeruginosa, through a specialized multi-levelin silicoapproac	14
Unified mechanistic interpretation of amine-assisted silica synthesis methods to enable design of more complex materials	14
Molecular packing and film morphology control in organic electrochemical transistors	14
Recent advances in small molecular design for high performance non-fullerene organic solar cells	13
Complex coacervation of statistical polyelectrolytes: role of monomer sequences and formation of inhomogeneous coacervates	13
4D printing of light activated shape memory polymers with organic dyes	13
Electrochemically mediated deionization: a review	13
Dual-state emissionversusno emission by manipulating the molecular structures of cyanovinyl–benzofuran derivatives	13
H2physisorption on covalent organic framework linkers and metalated linkers: a strategy to enhance binding strength	13
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 fr	13
Ion beam nanoengineering of surfaces for molecular detection using surface enhanced Raman scattering	12
Role of structural rigidity and collective behaviour in the molecular design of gas hydrate anti-agglomerants	12
Molecular characterization of COVID-19 therapeutics: luteolin as an allosteric modulator of the spike protein of SARS-CoV-2	12
Evaluation of plant-derived semi-synthetic molecules against BRD3-BD2 protein: a computational strategy to combat breast cancer	12
Enabling spectral barcoding of SERS nanotags using gold nanostars	12
Probing remdesivir nucleotide analogue insertion to SARS-CoV-2 RNA dependent RNA polymerase in viral replication	12
Rational approach for an optimized formulation of silver-exchanged zeolites for iodine capture from first-principles calculations	12
A luminescent cationic MOF and its polymer composite membrane elicit selective sensing of antibiotics and pesticides in water	12
Fabrication and mechanical properties of knitted dissimilar polymeric materials with movable cross-links	12
Coarse-grained molecular dynamics study of the self-assembly of polyphilic bolaamphiphiles using the SAFT-γ Mie force field	12
Sequential design of adsorption simulations in metal–organic frameworks	11
A review of 3D printing technology for rapid medical diagnostic tools	11
Functionalized highly electron-rich redox-active electropolymerized 3,4-propylenedioxythiophenes as precursors and targets for bioelectronics and supercapacitors	11
Recent development in machine learning of polymer membranes for liquid separation	11
Self-assembled monolayers as hole-transporting materials for inverted perovskite solar cells	11
Recent advances in molecular programming of liquid crystal elastomers with additive manufacturing for 4D printing	11
Terbium-modified two-dimensional zirconium-based metal–organic frameworks for photoluminescence detection of nitrite	11
n-Type polymer electron acceptors for organic solar cells	11
Towards a machine learned thermodynamics: exploration of free energy landscapes in molecular fluids, biological systems and for gas storage and separation in metal–organic frameworks	10
Demystifying the two-sided role of inorganic halides in the structure and performance of Ziegler–Natta catalysts	10
CF3 H-bonding locked aromatic stacking of picric acid with mechanofluorochromic fluorophores: highly selective reusable sensor and rewritable fluorescence platform	10
Recent progress on the construction of supramolecular organic frameworks based on macrocyclic hosts	10
Surface forces and stratification in foam films formed with bile salts	10
Engineering bio-inspired peptide–polyurea hybrids with thermo-responsive shape memory behaviour	10
Application of transfer learning to predict diffusion properties in metal–organic frameworks	10

Conductive Zn(ii)-metallohydrogels: the role of alkali metal cation size in gelation, rheology and conductance	10
Computational investigation of multifunctional MOFs for adsorption and membrane-based separation of CF4/CH4, CH4/H2, CH4/N2, and N	10
Bio-based adenine-containing copolyimides with high switching temperatures and high-strain storage	10
Alginate as a green inhibitor of barite nucleation and crystal growth	9
The impact of cation–π, anion–π, and CH–π interactions on the excited-state intramolecular proton transfer of 1,4-dihydroxyanthraquinone	9
Stable and transient self-propagating supramolecular gelation	9
TD-DFT study of the excited state intramolecular proton transfer (ESIPT) mechanism and photophysical properties in coumarin–benzothiazole derivatives: substitution and solvent effects	9
Twisted tetrathiafulvalene crystals	9
Hydration shell stripping governs ion rejection in PAP[5] water channels	9
Machine learning assisted identification of the matched energy level of materials for high open circuit voltage in binary organic solar cells	9
Design of thermoresponsive hydrogels by controlling the chemistry and imprinting of drug molecules within the hydrogel for enhanced loading and smart delivery of drugs	9
Bayesian optimization for material discovery processes with noise	9
Understanding the role of rare-earth metal doping on the electronic structure and optical characteristics of ZnO	9
Tuning hydrophobic composition in terpolymer-based anion exchange membranes to balance conductivity and stability	9
New ecdysone receptor agonists: a computational approach for rational discovery of insecticides for crop protection	9
Quantum interference dependence on molecular configurations for cross-conjugated systems in single-molecule junctions	8
Alkylation of poly-substituted aromatics to probe effects of mesopores in hierarchical zeolites with differing frameworks and crystal sizes	8
Computational discovery of high charge mobility self-assembling π-conjugated peptides	8
Design and engineering of neuroglobin to catalyze the synthesis of indigo and derivatives for textile dyeing	8
High-throughput and data driven strategies for the design of deep-eutectic solvent electrolytes	8
SARS-CoV-2 spike protein N501Y mutation causes differential species transmissibility and antibody sensitivity: a molecular dynamics and alchemical free energy study	8
Peripherally and non-peripherally carboxylic acid substituted Cu(ii) phthalocyanine/reduced graphene oxide nanohybrids for hydrogen evolution reaction catalysts	8
Effect of fluorine atoms in flexible chains on the phase transitions and photophysical behavior of D–π–A-type 4-alkoxy-4′-cyanodiphenylacetylene	8
Cyano-substituted oligo(p-phenylene-vinylene)s having linear and branched octyloxy groups: control of aggregation and emission properties via C8 alkyl chain difference	8
Wood modification for the synthesis of MOF@wood composite materials with increased metal–organic framework (MOF) loading	8
Leveraging genetic algorithms to maximise the predictive capabilities of the SOAP descriptor	8
Thermal behavior and polymorphism of 2,9-didecyldinaphtho[2,3-b:2′,3′-f]thieno[3,2-b]thiophene thin films	8
Charge transport and antiferromagnetic ordering in nitroxide radical crystals	8
Competitive adsorption of phenol and toluene onto silica-supported transition metal clusters for biofuel purification	7
In silico active learning for small molecule properties	7
Aluminum functionalized few-layer silicene as anode material for alkali metal ion batteries	7
Rheological and structural properties of associated polymer networks studied via non-equilibrium molecular dynamics simulation	7
Lithium polysulfide conformer analysis in ether-based solvents for Li–S batteries	7
A Cu(ii)-triggered release system by l-cysteine functionalized gold nanoparticles for “on-demand” molecular delivery and bioimaging in cells	7
Engineered protein–iron oxide hybrid biomaterial for MRI-traceable drug encapsulation	7
Highly efficient and stable green fluorescent OLEDs with high color purity using a BODIPY derivative	7
Substituent effects on the mechanochemical response of zinc dialkyldithiophosphate	6
Design and basic properties of polyester vitrimers combined with an ionomer concept	6
On the estimation of the molecular inaccessible volume and the molecular accessible surface of a ligand in protein–ligand systems	6
In silico screening of drug candidates for thermoresponsive liposome formulations	6
Metal–organic framework-derived semiconductors for photocatalytic hydrogen production	6
Identification of novel aptamers targeting cathepsin B-overexpressing prostate cancer cells	6
Design, biomimetic synthesis, and tumor photothermal therapy of peptide-based two-dimensional photothermal conversion nanomaterials	6
Donor-free oligothiophene based dyes with di-anchor architecture for dye-sensitized solar cells	6
Insertion free energy of PAP[5] water channels into block copolymer membranes	6
Molecular engineering of fluoroether electrolytes for lithium metal batteries	6
Surface segregation in the AgAuCuPdPt high entropy alloy: insights from molecular simulations	6
From phosphine-stabilised towards naked Au8 clusters through ZIF-8 encapsulation	6
Designing bioinspired green nanosilicas using statistical and machine learning approaches	6
Dynamic processes in transient phases during self-assembly of organic semiconductor thin films	6
Mixed membrane matrices (MMMs) based on Nafion® pristine/defected-UiO-66(Zr) MOFs: assessment of the effects of dopants on cluster morphology	6
Effects of MOF linker rotation and functionalization on methane uptake and diffusion	6
Crystal structure of a 1,6-bis(phenylethynyl)pyrene-based cyclophane that exhibits mechanochromic luminescence	6
BaO-doped silicate and borosilicate glasses for enhanced chemical durability: molecular dynamics simulations based strategy for glass design	6
Designing stable bimetallic nanoclusters via an iterative two-step optimization approach	6
Advances in morphology control of organic semiconductor enabled organic transistor-based chemical sensors	6
Molecular insights into the hydration of zwitterionic polymers	6
Probing the evolution of conductivity and structural changes in vapor-F4TCNQ doped P3HT	6
Electrospun polyacrylonitrile/2-(acryloyloxy)ethyl ferrocenecarboxylate polymer blend nanofibers	6
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-me	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
Sustainable functionalization of carbon black via dry ball milling	6
Additive manufacturing: modular platform for 3D printing fluid-containing monoliths	6
A review on fabrication, actuation, and application of magnetic force driven, light driven and DNA nano/microrobots in modern theranostics	6
Design of biomaterials through direct ring-opening metathesis polymerisation of functionalised cyclic alkenes	6
Machine learning prediction of self-assembly and analysis of molecular structure dependence on the critical packing parameter	5
Structure and properties of polymer/two-dimensional nanomaterials studied via molecular dynamics simulation: a review	5
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 polymers	5
Influence of metal ion crosslinking on the nanostructures, stiffness, and biofunctions of bioactive peptide hydrogels	5
Heat triggered molecular restructuring results in triple gel–gel–gel transformations in a Li+-integrated metallogel	5
Approach to tune drug release in particles fabricated from methacrylate functionalized polylactides	5
Molecular engineering of α and β peripherally tri-halogenated substituted boron subphthalocyanines as mixed alloys to control physical and electrochemical properties for organic photovoltaic applicati	5
Multimodal generative neural networks and molecular dynamics based identification of PDK1 PIF-pocket modulators	5
Mechanistic understanding of efficient electrocatalytic hydrogen evolution reaction on a 2D monolayer WSSe Janus transition metal dichalcogenide	5
Heterogeneous nucleation and growth of MOF crystals on polymer substrate to fabricate chitosan/ZIF-8 hydrogels for efficient capture of CO2	5
Microstructure study of fractured polar bear hair for toughening, strengthening, stiffening designs via energy dissipation and crack deflection mechanisms in materials	5
Tuning a coiled-coil hydrogel via computational design of supramolecular fiber assembly	5
Microtubule-inspired functionalization of carbon nanotubes: a biomimetic carrier design	5
Identification of bioprivileged molecules: expansion of a computational approach to broader molecular space	5
Cationic and radical polymerization using a boron–thienothiophene–triphenylamine based D–π–A type photosensitizer under white LED irradiation	5

Machine learning predictions of diffusion in bulk and confined ionic liquids using simple descriptors	5
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	5
Unveiling the role of structure–property correlation and its validation towards engineering the application potential of sol–gel derived mesoporous gamma-alumina	5
A new approach to enhance the performance of phthalonitrile: study of carborane curing agents with dual functions	5
Accessing accelerated molecular diffusion by nanopore alignment in a MOF thin film	5
Combining multi-scale simulations and experiments to unveil the adsorption of methylene blue in graphene tridimensional-based materials	5
Naturally occurring polyphenols as building blocks for supramolecular liquid crystals – substitution pattern dominates mesomorphism	5
Rational design of porous organic molecules (POMs) based on B-heterocyclic carbenes	5
Precursor design for efficient synthesis of large-pore, sulfur-doped ordered mesoporous carbon through direct pyrolysis	5
Multifaceted mutational immunotherapeutic approach to design therapeutic mAbs to combat monkeypox disease via integrated screening algorithms and antibody engineering	5
Understanding and design of non-conservative optical matter systems using Markov state models	5
Tailoring 6FDA-based click cross-linked membranes: modular synthesis and tunable gas separation	5
Synthesis, characterization, and investigation of capacitance and redox properties of self-assembled Phe–Phe with ferrocene conjugates	5
Democratizing the rapid screening of protein expression for materials development	5