OOIR: Observatory of International Research

Papers

(The TQCC of Molecular Systems Design & Engineering is 4. 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 2020-04-01 to 2024-04-01.)

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	35
Design and engineering of graphene nanostructures as independent solar-driven photocatalysts for emerging applications in the field of energy and environment	27
A facile synthesis of novel polyaniline/graphene nanocomposite thin films for enzyme-free electrochemical sensing of hydrogen peroxide	24
Molecular engineering of complexation between RNA and biodegradable cationic gemini surfactants: role of the hydrophobic chain length	22
Plasmon-driven photocatalytic molecular transformations on metallic nanostructure surfaces: mechanistic insights gained from plasmon-enhanced Raman spectroscopy	22
Hydrogen bonded frameworks: smart materials used smartly	22
Digital light processing 3D printing of hydrogels: a minireview	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	20
Design, synthesis, structural analysis and quantum chemical insight into the molecular structure of coumarin derivatives	20
Recent advances in stimuli-responsive polymers for sensing and actuation	20
Sequence-based peptide identification, generation, and property prediction with deep learning: a review	19
Modification of the crystallographic parameters in a biomaterial employing a series of gamma radiation doses	19
Quantitative prediction of charge regulation in oligopeptides	18
Bioinspired micro/nanomotors towards a self-propelled noninvasive diagnosis and treatment of cancer	18
Stimuli-responsive structure–property switchable polymer materials	17
D–A–D structured triphenylamine fluorophore with bright dual-state emission for reversible mechanofluorochromism and trace water detection	17
Recent advances in biomimetic fog harvesting: focusing on higher efficiency and large-scale fabrication	16
Organic molecular and polymeric electrets toward soft electronics	16
Improving high rate cycling limitations of thick sintered battery electrodes by mitigating molecular transport limitations through modifying electrode microstructure and electrolyte conductivity	16
Structural features of indoline donors in D–A-π-A type organic sensitizers for dye-sensitized solar cells	16
Advances in the molecular design of ionenes for a diverse range of applications	15
A generalized machine learning model for predicting ionic conductivity of ionic liquids	15
Excitation wavelength-dependent room-temperature phosphorescence: unusual properties of novel phosphinoamines	15

Chiral nematic liquid crystal droplets as a basis for sensor systems	15
Click-functionalized hydrogel design for mechanobiology investigations	15
Square patterns formed from the directed self-assembly of block copolymers	15
Vis-to-NIR electrochromism and bright-to-dark electrofluorochromism in a triazine and thiophene-based three-dimensional covalent polymer	14
Unified mechanistic interpretation of amine-assisted silica synthesis methods to enable design of more complex materials	14
State-of-the-art UV-assisted 3D printing via a rapid syringe-extrusion approach for photoactive vegetable oil acrylates produced in one-step synthesis	14
A detailed computational study on binding of kinase inhibitors into β-cyclodextrin: inclusion complex formation	14
Controlling the optical properties of boron subphthalocyanines and their analogues	14
Molecular engineering of 1,3,5-triaryl-2-pyrazoline fluorescent logic systems responsive to acidity and oxidisability and attachment to polymer beads	14
Developing Pd(ii) based amphiphilic polymeric nanoparticles for pro-drug activation in complex media	14
Zr-MOFs for CF₄/CH₄, CH₄/H₂, and CH₄/N₂ separation: towards the goal of discovering stable and effective adsorbents	13
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	13
Electrochemically mediated deionization: a review	13
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
Molecular characterization of COVID-19 therapeutics: luteolin as an allosteric modulator of the spike protein of SARS-CoV-2	12
Identification of novel candidates for inhibition ofLasR, a quorum-sensing receptor of multidrug resistantPseudomonas aeruginosa, through a specialized multi-levelin silicoapproac	12
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
MOF catalysis meets biochemistry: molecular insights from the hydrolytic activity of MOFs towards biomolecules	11
Role of structural rigidity and collective behaviour in the molecular design of gas hydrate anti-agglomerants	11
Probing remdesivir nucleotide analogue insertion to SARS-CoV-2 RNA dependent RNA polymerase in viral replication	11
Functionalized highly electron-rich redox-active electropolymerized 3,4-propylenedioxythiophenes as precursors and targets for bioelectronics and supercapacitors	11
Enzyme immobilization: polymer–solvent–enzyme compatibility	10
A review of 3D printing technology for rapid medical diagnostic tools	10
Enabling spectral barcoding of SERS nanotags using gold nanostars	10
Complex coacervation of statistical polyelectrolytes: role of monomer sequences and formation of inhomogeneous coacervates	10
Recent advances in D–A–D based Pdots with NIR-II fluorescence for deep-tissue imaging	10
Metal–organic framework composites from a mechanochemical process	10
Surface forces and stratification in foam films formed with bile salts	9
Demystifying the two-sided role of inorganic halides in the structure and performance of Ziegler–Natta catalysts	9
Stable and transient self-propagating supramolecular gelation	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
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	9
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
Twisted tetrathiafulvalene crystals	8
Hydration shell stripping governs ion rejection in PAP[5] water channels	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
Dual-state emissionversusno emission by manipulating the molecular structures of cyanovinyl–benzofuran derivatives	8
Computational discovery of high charge mobility self-assembling π-conjugated peptides	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
Recent progress on the construction of supramolecular organic frameworks based on macrocyclic hosts	8
H₂physisorption on covalent organic framework linkers and metalated linkers: a strategy to enhance binding strength	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
4D printing of light activated shape memory polymers with organic dyes	8
Rational approach for an optimized formulation of silver-exchanged zeolites for iodine capture from first-principles calculations	8
Fabrication and mechanical properties of knitted dissimilar polymeric materials with movable cross-links	8
Recent advances in molecular programming of liquid crystal elastomers with additive manufacturing for 4D printing	7

The impact of cation–π, anion–π, and CH–π interactions on the excited-state intramolecular proton transfer of 1,4-dihydroxyanthraquinone	7
n-Type polymer electron acceptors for organic solar cells	7
CF₃ H-bonding locked aromatic stacking of picric acid with mechanofluorochromic fluorophores: highly selective reusable sensor and rewritable fluorescence platform	7
Charge transport and antiferromagnetic ordering in nitroxide radical crystals	7
Application of transfer learning to predict diffusion properties in metal–organic frameworks	7
Recent development in machine learning of polymer membranes for liquid separation	7
Peripherally and non-peripherally carboxylic acid substituted Cu(ii) phthalocyanine/reduced graphene oxide nanohybrids for hydrogen evolution reaction catalysts	7
In silico active learning for small molecule properties	7
Thermal behavior and polymorphism of 2,9-didecyldinaphtho[2,3-b:2′,3′-f]thieno[3,2-b]thiophene thin films	7
New ecdysone receptor agonists: a computational approach for rational discovery of insecticides for crop protection	7
Alkylation of poly-substituted aromatics to probe effects of mesopores in hierarchical zeolites with differing frameworks and crystal sizes	7
Sequential design of adsorption simulations in metal–organic frameworks	7
Competitive adsorption of phenol and toluene onto silica-supported transition metal clusters for biofuel purification	7
Ion beam nanoengineering of surfaces for molecular detection using surface enhanced Raman scattering	7
Rheological and structural properties of associated polymer networks studied via non-equilibrium molecular dynamics simulation	7
Bayesian optimization for material discovery processes with noise	7
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
TD-DFT study of the excited state intramolecular proton transfer (ESIPT) mechanism and photophysical properties in coumarin–benzothiazole derivatives: substitution and solvent effects	6
Bio-based adenine-containing copolyimides with high switching temperatures and high-strain storage	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
Donor-free oligothiophene based dyes with di-anchor architecture for dye-sensitized solar cells	6
Designing stable bimetallic nanoclusters via an iterative two-step optimization approach	6
Wood modification for the synthesis of MOF@wood composite materials with increased metal–organic framework (MOF) loading	6
Dynamic processes in transient phases during self-assembly of organic semiconductor thin films	6
Crystal structure of a 1,6-bis(phenylethynyl)pyrene-based cyclophane that exhibits mechanochromic luminescence	6
Effect of fluorine atoms in flexible chains on the phase transitions and photophysical behavior of D–π–A-type 4-alkoxy-4′-cyanodiphenylacetylene	6
Terbium-modified two-dimensional zirconium-based metal–organic frameworks for photoluminescence detection of nitrite	5
Design and engineering of neuroglobin to catalyze the synthesis of indigo and derivatives for textile dyeing	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
Electrospun polyacrylonitrile/2-(acryloyloxy)ethyl ferrocenecarboxylate polymer blend nanofibers	5
Aluminum functionalized few-layer silicene as anode material for alkali metal ion batteries	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
Identification of novel aptamers targeting cathepsin B-overexpressing prostate cancer 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
Insertion free energy of PAP[5] water channels into block copolymer membranes	5
High-throughput and data driven strategies for the design of deep-eutectic solvent electrolytes	5
Design and basic properties of polyester vitrimers combined with an ionomer concept	5
Designing bioinspired green nanosilicas using statistical and machine learning approaches	5
Computational investigation of multifunctional MOFs for adsorption and membrane-based separation of CF₄/CH₄, CH₄/H₂, CH₄/N₂, and N	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
Design, biomimetic synthesis, and tumor photothermal therapy of peptide-based two-dimensional photothermal conversion nanomaterials	5
Accessing accelerated molecular diffusion by nanopore alignment in a MOF thin film	5
Synthesis, characterization, and investigation of capacitance and redox properties of self-assembled Phe–Phe with ferrocene conjugates	5
Substituent effects on the mechanochemical response of zinc dialkyldithiophosphate	5
Identification of bioprivileged molecules: expansion of a computational approach to broader molecular space	5
Naturally occurring polyphenols as building blocks for supramolecular liquid crystals – substitution pattern dominates mesomorphism	5
Understanding the role of rare-earth metal doping on the electronic structure and optical characteristics of ZnO	5
Tuning hydrophobic composition in terpolymer-based anion exchange membranes to balance conductivity and stability	5
Rationally designed foldameric adjuvants enhance antibiotic efficacy via promoting membrane hyperpolarization	5
Approach to tune drug release in particles fabricated from methacrylate functionalized polylactides	4
Mixed membrane matrices (MMMs) based on Nafion® pristine/defected-UiO-66(Zr) MOFs: assessment of the effects of dopants on cluster morphology	4
Additive manufacturing: modular platform for 3D printing fluid-containing monoliths	4
Remediation of pharmaceuticals from wastewater via computationally selected molecularly imprinted polymers	4
BaO-doped silicate and borosilicate glasses for enhanced chemical durability: molecular dynamics simulations based strategy for glass design	4
Variation of interaction zone size for the target design of 2D supramolecular networks	4
Heat triggered molecular restructuring results in triple gel–gel–gel transformations in a Li⁺-integrated metallogel	4
Highly efficient and stable green fluorescent OLEDs with high color purity using a BODIPY derivative	4
Formic acid dehydrogenation over single atom Pd-deposited carbon nanocones for hydrogen production: a mechanistic DFT study	4
Effect of substitution position of dibenzofuran-terminated robust hole-transporters on physical properties and TADF OLED performances	4
Machine learning assisted identification of the matched energy level of materials for high open circuit voltage in binary organic solar cells	4
Correlation of self-assembly and thermal conducting properties of PEG-backbone polyether with a room temperature mesophase	4
Aggregation-induced enhanced fluorescence by hydrogen bonding in π-conjugated tricarbocycles with a CF₂CF₂-containing cyclohexa-1,3-diene skeleton	4
Effects of molecular flexibility and head group repulsion on aramid amphiphile self-assembly	4
Engineered protein–iron oxide hybrid biomaterial for MRI-traceable drug encapsulation	4
Controlling light emitting properties in bis(pyrenyl)-di-imines by tuning the chemical functionality of the spacer group	4
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	4
On the estimation of the molecular inaccessible volume and the molecular accessible surface of a ligand in protein–ligand systems	4
Leveraging genetic algorithms to maximise the predictive capabilities of the SOAP descriptor	4
A Cu(ii)-triggered release system by l-cysteine functionalized gold nanoparticles for “on-demand” molecular delivery and bioimaging in cells	4
Multimodal generative neural networks and molecular dynamics based identification of PDK1 PIF-pocket modulators	4
Bayesian optimization of the composition of the lanthanide metal–organic framework MIL-103 for white-light emission	4
Study of the structure–activity relationship of metallocene-catalysed poly-α-olefin (mPAO) base oil	4
Cationic and radical polymerization using a boron–thienothiophene–triphenylamine based D–π–A type photosensitizer under white LED irradiation	4
Thermodynamic and structural insights into the repurposing of drugs that bind to SARS-CoV-2 main protease	4
In silico screening of drug candidates for thermoresponsive liposome formulations	4