OOIR: Observatory of International Research

Papers

(The TQCC of Molecular Systems Design & Engineering is 5. 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 2020-05-01 to 2024-05-01.)

Article	Citations
Bayesian optimization of nanoporous materials	46
Featurization strategies for polymer sequence or composition design by machine learning	43
Engineering metal–organic frameworks for adsorption-based gas separations: from process to atomic scale	36
Design and engineering of graphene nanostructures as independent solar-driven photocatalysts for emerging applications in the field of energy and environment	28
Digital light processing 3D printing of hydrogels: a minireview	25
A facile synthesis of novel polyaniline/graphene nanocomposite thin films for enzyme-free electrochemical sensing of hydrogen peroxide	25
Molecular engineering of complexation between RNA and biodegradable cationic gemini surfactants: role of the hydrophobic chain length	23
Hydrogen bonded frameworks: smart materials used smartly	23
Plasmon-driven photocatalytic molecular transformations on metallic nanostructure surfaces: mechanistic insights gained from plasmon-enhanced Raman spectroscopy	23
Modification of the crystallographic parameters in a biomaterial employing a series of gamma radiation doses	22
Evaluation of anti-cancer and anti-metastatic effects of folate-PEGylated niosomes for co-delivery of letrozole and ascorbic acid on breast cancer cells	21
Design, synthesis, structural analysis and quantum chemical insight into the molecular structure of coumarin derivatives	21
Stimuli-responsive structure–property switchable polymer materials	20
Recent advances in stimuli-responsive polymers for sensing and actuation	20
Bioinspired micro/nanomotors towards a self-propelled noninvasive diagnosis and treatment of cancer	19
Organic molecular and polymeric electrets toward soft electronics	19
D–A–D structured triphenylamine fluorophore with bright dual-state emission for reversible mechanofluorochromism and trace water detection	19
Sequence-based peptide identification, generation, and property prediction with deep learning: a review	19
Structural features of indoline donors in D–A-π-A type organic sensitizers for dye-sensitized solar cells	18
Quantitative prediction of charge regulation in oligopeptides	18
Click-functionalized hydrogel design for mechanobiology investigations	17
Improving high rate cycling limitations of thick sintered battery electrodes by mitigating molecular transport limitations through modifying electrode microstructure and electrolyte conductivity	16
Chiral nematic liquid crystal droplets as a basis for sensor systems	16
Advances in the molecular design of ionenes for a diverse range of applications	16
Recent advances in biomimetic fog harvesting: focusing on higher efficiency and large-scale fabrication	16

Developing Pd(ii) based amphiphilic polymeric nanoparticles for pro-drug activation in complex media	16
A generalized machine learning model for predicting ionic conductivity of ionic liquids	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
Controlling the optical properties of boron subphthalocyanines and their analogues	15
Excitation wavelength-dependent room-temperature phosphorescence: unusual properties of novel phosphinoamines	15
State-of-the-art UV-assisted 3D printing via a rapid syringe-extrusion approach for photoactive vegetable oil acrylates produced in one-step synthesis	15
Unified mechanistic interpretation of amine-assisted silica synthesis methods to enable design of more complex materials	14
Vis-to-NIR electrochromism and bright-to-dark electrofluorochromism in a triazine and thiophene-based three-dimensional covalent polymer	14
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	14
A detailed computational study on binding of kinase inhibitors into β-cyclodextrin: inclusion complex formation	14
Identification of novel candidates for inhibition ofLasR, a quorum-sensing receptor of multidrug resistantPseudomonas aeruginosa, through a specialized multi-levelin silicoapproac	13
MOF catalysis meets biochemistry: molecular insights from the hydrolytic activity of MOFs towards biomolecules	13
Zr-MOFs for CF₄/CH₄, CH₄/H₂, and CH₄/N₂ separation: towards the goal of discovering stable and effective adsorbents	13
Electrochemically mediated deionization: a review	13
Recent advances in small molecular design for high performance non-fullerene organic solar cells	12
Molecular packing and film morphology control in organic electrochemical transistors	12
Evaluation of plant-derived semi-synthetic molecules against BRD3-BD2 protein: a computational strategy to combat breast cancer	12
Coarse-grained molecular dynamics study of the self-assembly of polyphilic bolaamphiphiles using the SAFT-γ Mie force field	12
Recent advances in D–A–D based Pdots with NIR-II fluorescence for deep-tissue imaging	12
Functionalized highly electron-rich redox-active electropolymerized 3,4-propylenedioxythiophenes as precursors and targets for bioelectronics and supercapacitors	11
Metal–organic framework composites from a mechanochemical process	11
Ion beam nanoengineering of surfaces for molecular detection using surface enhanced Raman scattering	11
Enzyme immobilization: polymer–solvent–enzyme compatibility	11
Probing remdesivir nucleotide analogue insertion to SARS-CoV-2 RNA dependent RNA polymerase in viral replication	11
Role of structural rigidity and collective behaviour in the molecular design of gas hydrate anti-agglomerants	11
Molecular characterization of COVID-19 therapeutics: luteolin as an allosteric modulator of the spike protein of SARS-CoV-2	11
A review of 3D printing technology for rapid medical diagnostic tools	11
Dual-state emissionversusno emission by manipulating the molecular structures of cyanovinyl–benzofuran derivatives	10
Demystifying the two-sided role of inorganic halides in the structure and performance of Ziegler–Natta catalysts	10
Enabling spectral barcoding of SERS nanotags using gold nanostars	10
Surface forces and stratification in foam films formed with bile salts	10
Complex coacervation of statistical polyelectrolytes: role of monomer sequences and formation of inhomogeneous coacervates	10
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	10
H₂physisorption on covalent organic framework linkers and metalated linkers: a strategy to enhance binding strength	9
Engineering bio-inspired peptide–polyurea hybrids with thermo-responsive shape memory behaviour	9
Alginate as a green inhibitor of barite nucleation and crystal growth	9
Fabrication and mechanical properties of knitted dissimilar polymeric materials with movable cross-links	9
Recent progress on the construction of supramolecular organic frameworks based on macrocyclic hosts	9
Bio-based adenine-containing copolyimides with high switching temperatures and high-strain storage	8
New ecdysone receptor agonists: a computational approach for rational discovery of insecticides for crop protection	8
Stable and transient self-propagating supramolecular gelation	8
Design of thermoresponsive hydrogels by controlling the chemistry and imprinting of drug molecules within the hydrogel for enhanced loading and smart delivery of drugs	8
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	8
Computational discovery of high charge mobility self-assembling π-conjugated peptides	8
TD-DFT study of the excited state intramolecular proton transfer (ESIPT) mechanism and photophysical properties in coumarin–benzothiazole derivatives: substitution and solvent effects	8
Twisted tetrathiafulvalene crystals	8
Rational approach for an optimized formulation of silver-exchanged zeolites for iodine capture from first-principles calculations	8
SARS-CoV-2 spike protein N501Y mutation causes differential species transmissibility and antibody sensitivity: a molecular dynamics and alchemical free energy study	8
Conductive Zn(ii)-metallohydrogels: the role of alkali metal cation size in gelation, rheology and conductance	8

4D printing of light activated shape memory polymers with organic dyes	8
Application of transfer learning to predict diffusion properties in metal–organic frameworks	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
Hydration shell stripping governs ion rejection in PAP[5] water channels	8
Recent development in machine learning of polymer membranes for liquid separation	8
Alkylation of poly-substituted aromatics to probe effects of mesopores in hierarchical zeolites with differing frameworks and crystal sizes	7
The impact of cation–π, anion–π, and CH–π interactions on the excited-state intramolecular proton transfer of 1,4-dihydroxyanthraquinone	7
CF₃ H-bonding locked aromatic stacking of picric acid with mechanofluorochromic fluorophores: highly selective reusable sensor and rewritable fluorescence platform	7
Rheological and structural properties of associated polymer networks studied via non-equilibrium molecular dynamics simulation	7
In silico active learning for small molecule properties	7
Recent advances in molecular programming of liquid crystal elastomers with additive manufacturing for 4D printing	7
Sequential design of adsorption simulations in metal–organic frameworks	7
Thermal behavior and polymorphism of 2,9-didecyldinaphtho[2,3-b:2′,3′-f]thieno[3,2-b]thiophene thin films	7
Charge transport and antiferromagnetic ordering in nitroxide radical crystals	7
n-Type polymer electron acceptors for organic solar cells	7
Peripherally and non-peripherally carboxylic acid substituted Cu(ii) phthalocyanine/reduced graphene oxide nanohybrids for hydrogen evolution reaction catalysts	7
Competitive adsorption of phenol and toluene onto silica-supported transition metal clusters for biofuel purification	7
Bayesian optimization for material discovery processes with noise	7
Effect of fluorine atoms in flexible chains on the phase transitions and photophysical behavior of D–π–A-type 4-alkoxy-4′-cyanodiphenylacetylene	7
Dynamic processes in transient phases during self-assembly of organic semiconductor thin films	6
Tuning hydrophobic composition in terpolymer-based anion exchange membranes to balance conductivity and stability	6
Designing stable bimetallic nanoclusters via an iterative two-step optimization approach	6
Lithium polysulfide conformer analysis in ether-based solvents for Li–S batteries	6
Surface segregation in the AgAuCuPdPt high entropy alloy: insights from molecular simulations	6
Electrospun polyacrylonitrile/2-(acryloyloxy)ethyl ferrocenecarboxylate polymer blend nanofibers	6
Donor-free oligothiophene based dyes with di-anchor architecture for dye-sensitized solar cells	6
High-throughput and data driven strategies for the design of deep-eutectic solvent electrolytes	6
Wood modification for the synthesis of MOF@wood composite materials with increased metal–organic framework (MOF) loading	6
Computational investigation of multifunctional MOFs for adsorption and membrane-based separation of CF₄/CH₄, CH₄/H₂, CH₄/N₂, and N	6
Crystal structure of a 1,6-bis(phenylethynyl)pyrene-based cyclophane that exhibits mechanochromic luminescence	6
Advances in morphology control of organic semiconductor enabled organic transistor-based chemical sensors	6
From phosphine-stabilised towards naked Au₈ clusters through ZIF-8 encapsulation	6
Substituent effects on the mechanochemical response of zinc dialkyldithiophosphate	5
Naturally occurring polyphenols as building blocks for supramolecular liquid crystals – substitution pattern dominates mesomorphism	5
Leveraging genetic algorithms to maximise the predictive capabilities of the SOAP descriptor	5
Designing bioinspired green nanosilicas using statistical and machine learning approaches	5
Machine learning assisted identification of the matched energy level of materials for high open circuit voltage in binary organic solar cells	5
Unveiling the role of structure–property correlation and its validation towards engineering the application potential of sol–gel derived mesoporous gamma-alumina	5
Additive manufacturing: modular platform for 3D printing fluid-containing monoliths	5
Design and engineering of neuroglobin to catalyze the synthesis of indigo and derivatives for textile dyeing	5
Engineered protein–iron oxide hybrid biomaterial for MRI-traceable drug encapsulation	5
Design and basic properties of polyester vitrimers combined with an ionomer concept	5
Aluminum functionalized few-layer silicene as anode material for alkali metal ion batteries	5
In silico screening of drug candidates for thermoresponsive liposome formulations	5
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	5
Design, biomimetic synthesis, and tumor photothermal therapy of peptide-based two-dimensional photothermal conversion nanomaterials	5
Terbium-modified two-dimensional zirconium-based metal–organic frameworks for photoluminescence detection of nitrite	5
Synthesis, characterization, and investigation of capacitance and redox properties of self-assembled Phe–Phe with ferrocene conjugates	5
Quantum interference dependence on molecular configurations for cross-conjugated systems in single-molecule junctions	5
Rational design of porous organic molecules (POMs) based on B-heterocyclic carbenes	5
Highly efficient and stable green fluorescent OLEDs with high color purity using a BODIPY derivative	5
Understanding the role of rare-earth metal doping on the electronic structure and optical characteristics of ZnO	5
Rationally designed foldameric adjuvants enhance antibiotic efficacy via promoting membrane hyperpolarization	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
Identification of novel aptamers targeting cathepsin B-overexpressing prostate cancer cells	5
Accessing accelerated molecular diffusion by nanopore alignment in a MOF thin film	5