Structural Building Blocks Research Articles

Modelling Aero-Structural Deformation of Flexible Membrane Kites

Airborne wind energy systems using flexible membrane wings have the advantages of a low weight, small packing volume, high mobility and rapid deployability. This paper investigates the aero-structural deformation of a leading edge inflatable kite for airborne wind energy harvesting. In the first step, a triangular two-plate representation of the wing is introduced, leading to an analytical description of the wing geometry depending on the symmetric actuation state. In the second step, this geometric constraint-based model is refined to a multi-segment wing representation using a particle system approach. Each wing segment consists of four point masses kept at a constant distance along the tubular frame by linear spring-damper elements. An empirical correlation is used to model the billowing of the wing’s trailing edge. The linear spring-damper elements also the model line segments of the bridle line system, with each connecting two point masses. Three line segments can also be connected by a pulley model. The aerodynamic force acting on each wing segment is determined individually using the lift equation with a constant lift coefficient. The particle system model can predict the symmetric deformation of the wing in response to a symmetric actuation of the bridle lines used for depowering the kite (i.e., changing the pitch angle). The model also reproduces the typical twist deformation of the wing in response to an asymmetric line actuation used for steering the kite. The simulated wing geometries are compared with photogrammetric information taken by the onboard video camera of the kite control unit, focusing on the wing during flight. The results demonstrate that a particle system model can accurately predict the geometry of a soft wing at a low computational cost, making it an ideal structural building block for the next generation of soft wing kite models.

Rethinking the Electrode Multiscale Microstructures: A Review on Structuring Strategies toward Battery Manufacturing Genome

AbstractThe success of liquid/solid‐state batteries is fundamentally determined by the electrode microstructures, which is particularly true for high‐energy‐density electrodes with either thick configuration or high‐capacity active materials. Unfortunately, high‐energy‐density electrodes usually suffer from fast performance degradation due to various challenging issues in microstructures. Therefore, a better understanding of electrode microstructures and the strategies toward optimizing them are in urgent need by the research community and battery industries. In this review, the authors attempt to rethink and comprehensively understand the multiscale microstructures for particularly thick electrodes and to summarize the corresponding structuring strategies. Specifically, in analogy to proteins, the multiscale electrode microstructures are classified into the primary structures of rigid building blocks, the secondary structures of active material microenvironment, and the tertiary structures of electrode architectures. Meanwhile, the design principles and structuring strategies at different levels of microstructures are detailed with consideration given to efficiency, energy consumption, eco‐friendliness, and scalability. Finally, a concept of a battery manufacturing genome based on structuring strategy profile (similar to amino acid profile) is proposed as the forthcoming opportunity for the future connection of machine learning with battery microstructure optimization, which may promote the development of next‐generation on‐demand batteries.

The photophysics of protonated cytidine and hemiprotonated cytidine base pair: A computational study.

We here study the effect that a lowering of the pH has on the excited state processes of cytidine and a cytidine/cytidine pair in solution, by integrating time-dependent density functional theory and CASSCF/CASPT2 calculations, and including solvent by a mixed discrete/continuum model. Our calculations reproduce the effect of protonation at N3 on the steady-state infrared and absorption spectra of a protonated cytidine (CH+ ), and predict that an easily accessible non-radiative deactivation route exists for the spectroscopic state, explaining its sub-ps lifetime. Indeed, an extremely small energy barrier separates the minimum of the lowest energy bright state from a crossing region with the ground electronic state, reached by out-of-plane motion of the hydrogen substituents of the CC double bond, the so-called ethylenic conical intersection typical of cytidine and other pyrimidine bases. This deactivation route is operative for the two bases forming an hemiprotonated cytidine base pair, [CH·C]+ , the building blocks of I-motif secondary structures, whereas interbase processes play a minor role. N3 protonation disfavors instead the nπ* transitions, associated with the long-living components of cytidine photoactivated dynamics.

Impact of Molecular Building Blocks on Dynamic Nature of Novel Biomimetic Drug Delivery Systems as Ufasomes and Ufosomes: Modification in Structure and Surface Charge

Abstract: This review is focused on the self-assembly of different molecular building blocks at var-ious levels of complexity. In this perspective, we present the basic concept and recent research on the self-assembly of fatty acids and their derivatives, surfactants, and cholesterol. In addition, we discuss the conditions for designing and stabilizing novel vesicular drug delivery systems and how the flux changes due to the molecular structure of building blocks. Furthermore, the article provides a brief discussion on fatty acid and oleate self-assembly, which is becoming an emerging nanotech-nology because of its ability to alter the dynamic nature of the skin. These structures have been shown to enhance the skin permeability of drugs and other active compounds, making them poten-tial candidates for transdermal drug delivery. In conclusion, the self-assembly of various molecular building blocks at different levels of complexity has significant implications in the fields of drug de-livery, cosmetics, and nanotechnology. The ability to control and manipulate the self-assembly pro-cess offers a wide range of possibilities for the design of novel and efficient drug delivery systems.

Probing Gluons with the Future Spin Physics Detector

In this paper, we review the physics studies to be performed with the Spin Physics Detector (SPD) at the Nuclotron-based Ion Collider fAcility (NICA) which is a multi-purpose experiment designed to study nucleon spin structure in the three dimensions. With capabilities to collide polarized protons and deuterons with center-of-mass energy up to 27 GeV and luminosity up to 1032cm−2s−1 for protons (an order of magnitude less for deuterons), the experiment is considered to allow measurements of cross-sections and spin asymmetries of hadronic processes sensitive to the unpolarized and various polarized (helicity, Sivers, Boer-Mulders) gluon distributions inside the nucleons. Results from the SPD will be complimentary to the present high-energy spin experiments at the RHIC (Relativistic Heavy Ion Collider) facility or future experiments such as the Electron-Ion Collider (EIC) at BNL (Brookhaven National Laboratory) and the AFTER experiment at the LHC (Large Hadron Collider) in understanding the spin structure of the basic building blocks of visible matter. Monte Carlo simulation-based results presented here demonstrate the impact of the SPD asymmetry measurements on gluon helicity parton distribution function (PDF) and gluon Sivers functions. With polarized deuteron collisions, the SPD is expected to be the unique laboratory for probing tensor-polarized gluon distributions. Additionally, there are possibilities of colliding other light nuclei, such as carbon, at reduced collision energy and luminosity during the first stage of the experiment.

Saturated Linkers in Two-Dimensional Covalent Organic Frameworks Boost Their Luminescence.

The development of highly luminescent two-dimensional covalent organic frameworks (COFs) for sensing applications remains challenging. To suppress commonly observed photoluminescence quenching of COFs, we propose a strategy involving interrupting the intralayer conjugation and interlayer interactions using cyclohexane as the linker unit. By variation of the building block structures, imine-bonded COFs with various topologies and porosities are obtained. Experimental and theoretical analyses of these COFs disclose high crystallinity and large interlayer distances, demonstrating enhanced emission with record-high photoluminescence quantum yields of up to 57% in the solid state. The resulting cyclohexane-linked COF also exhibits excellent sensing performance for the trace recognition of Fe3+ ions, explosive and toxic picric acid, and phenyl glyoxylic acid as metabolites. These findings inspire a facile and general strategy to develop highly emissive imine-bonded COFs for detecting various molecules.

A Structurally Flexible Halide Solid Electrolyte with High Ionic Conductivity and Air Processability

AbstractIn this work, a structurally revivable, chloride‐ion conducting solid electrolyte (SE), CsSn0.9In0.067Cl3, with a high ionic conductivity of 3.45 × 10−4 S cm−1 at 25 °C is investigated. The impedance spectroscopy, density functional theory, solid‐state 35Cl NMR, and electron paramagnetic resonance studies collectively reveal that the high Cl− ionic mobility originates in the flexibility of the structural building blocks, Sn/InCl6 octahedra. The vacancy‐dominated Cl− ion diffusion encompasses co‐ordinated Sn/In(Cl) site displacements that depend on the exact stoichiometry, and are accompanied by changes in the local magnetic moments. Owing to these promising properties, the suitability of the CsSn0.9In0.067Cl3, as an electrolyte is demonstrated by designing all‐solid‐state batteries, with different anodes and cathodes. The comparative investigation of interphases with Li, Li–In, Mg, and Ca anodes reveals different levels of reactivity and interphase formation. The CsSn0.9In0.067Cl3 demonstrates an excellent humidity tolerance (up to 50% relative humidity) in ambient air, maintaining high structural integrity without compromises in ionic conductivity, which stands in contrast to commercial halide‐based lithium conductors. The discovery of a halide perovskite conductor, with air processability and structure revival ability paves the way for the development of advanced air processable SEs, for next‐generation batteries.

A structure-property study for the effect of methyl substituents on the gas separation of spirodifluoranthene-based polymers of intrinsic microporosity

A simple methyl substitution on the structural building blocks of a PIM can alter its chain stacking behavior. Hence, we have introduced differing amounts of methyls on bulky and rigid spirodifluoranthene (EN) configured as two fluorenyl groups perpendicular to anthracene to obtain a series of spirodifluoranthene-based PIMs with increased intrinsic microporous, as demonstrated by nitrogen adsorption and enhanced gas permeability. The methyl substitution increased the free volume of polymer membranes, but the free volume does not increase in proportion to the number of methyl groups, and the increment is relatively slight at high methyl substitution amounts. Also, the effect of methyl substitution was closely associated with the molar contents of EN structures in PIMs. The series of polymers exhibited excellent CO2/N2, CO2/CH4, and O2/N2 gas separation performances, ranking among state-of-the-art polymeric materials for gas separation. Particularly, PIM-OMEN-40 exhibited the highest CO2 permeability, up to 12,431 barrer, which corresponds to 2.94 times higher than that of PIM-1 and along with comparable gas selectivity. Even after more than 100 days of aging, the series of PIMs still showed higher gas permeability and selectivity than fresh PIM-1, demonstrating great potential in separation areas for CO2 capture and storage, natural gas and biogas upgrading of prime importance to energy and the environment.

Non-swelling oxidized graphene ribbon membrane for the effective separation of cesium and strontium from radioactive liquid waste

The interlayer swelling effect of graphene oxide (GO) membranes seriously hinders their applications in the precise nanofiltration, especially sieving cesium and strontium from radioactive liquid waste. Herein, a non-swelling membrane was successfully prepared via vacuum-filtering oxidized graphene ribbons (OGR), one kind of GO analogs. The unchanged interlayer spacing in OGR membrane (OGRM) were proved to originate from the unique two-section structure of OGR building blocks. Specifically, the low-defect aromatic plane in the central axis region of OGR resulted in the strong π‒π interaction, which prevented the further intercalation of water molecules at the nanoribbon edges and locked the whole lamellar architecture, hence inhibiting the peripheral expansion of OGR. By virtue of fixed nanochannels of OGRM, an ideal separation of Cs+ and Sr2+ was realized in the multicomponent acidic waste (pH ∼2.3), and the separation factors relative to UO22+ were fCs/UO2 = 6319 and fSr/UO2 = 2705, respectively. Meanwhile, OGRM showed a fast water flux of 12.10 L m−2 h−1, 15% higher than that of graphene oxide membrane (GOM). In addition to the special interlayer nanochannels, an in-depth investigation revealed that oxygenated groups also played an important role in the ion selectivity of OGRM. This preparation strategy of the non-swelling membrane is crucial to overcome the inherent paradox between the optimal selectivity and low flux, and our findings are very useful to remediate radioactive pollution and ensure water security.

Benzimidazole-based covalent organic framework embedding single-atom Pt sites for visible-light-driven photocatalytic hydrogen evolution

Visible-light-driven photocatalytic hydrogen evolution reaction (HER) over a semiconductor provides an effective avenue to produce renewable clean energy and alleviate energy and environmental crises. However, the HER efficiency is still limited by the sluggish electron transfer process. Herein, a highly active covalent organic framework (COF) was constructed from the unusual benzimidazole monomer in a microwave-assisted solvothermal pathway. With single-atom Pt sites as cocatalyst, the catalyst exhibited an HER rate up to 115 mmol g–1 h–1 and a high turnover frequency of 4475.1 h–1 under visible-light irradiation. The above performance relied on the combination of benzimidazole moieties and COF framework, which, on the one hand, stabilized photogenerated electrons to prolong the electron lifetime, and on the other hand provided a strong host-guest interaction that resulted in the creation of single-atom Pt sites and the acceleration of the electron-transfer to the active sites for proton reduction. This work demonstrates the perspective of electron stabilization and interfacial charge transfer avenue construction in the HER process, which can be reached by a molecular-level design of COF-based organic semiconductors by using structural and functional diverse asymmetric building blocks.

Synthesis and characterization of azodianiline covalent organic frameworks intended for energy storage

Two covalent organic frameworks (COFs), a subgroup of porous organic polymers, based on diamine and trialdehyde monomers were synthesized to explore the effect of the building block structure on final electrochemical energy storage properties. One was synthesized from azodianiline (AZO) and tris (4-formyl phenyl) amine (TFPA) precursors and the other was prepared from AZO and 1,3,5-tris (p-formyl phenyl) benzene (TFPB). The former COF (TFPA-AZO-COF) and the latter one (TFPB-AZO-COF) were then evaluated by various characterization techniques. Specific surface area of 987 m2g−1 was found for TFPB-AZO-COF, while 425 m2g−1 was estimated for TFPA-AZO-COF. Specific capacity of 450 Fg−1, energy density of 24.6 W hkg−1, and power density of 8500 Wkg−1 were measured for TFPB-AZO-COF, while 160 Fg−1, 9.8 Whkg−1, and 8600 Wkg−1 were obtained for TFPA-AZO-COF. Stronger resonance in TFPB-AZO-COF accounted for better performance in terms of electrochemical energy storage.

Ferroelectricity in biological building blocks: Slipping on a banana peel?

Ferroelectricity in biological system has been anticipated both theoretically and experimentally over the past few decades. Claims of ferroelectricity in biological systems have given rise to confusion and methodological controversy. Over the years, a “loop” of induced polarization in response to a varying applied electrical field and a consequent polarization reversal has prompted many researchers to claim ferroelectricity in biological structures and their building blocks. Other observers were skeptical about the methodology adopted in generating the data and questioned the validity of the claimed ferroelectricity as such, “loop” can also be obtained from linear capacitors. In a paper with somewhat tongue-in-cheek title, Jim Scott showed that ordinary banana peels could exhibit closed loops of electrical charge which closely resemble and thus could be misinterpreted as ferroelectric hysteresis loops in barium sodium niobate, BNN paraphrasing it as “banana”. In this paper, we critically review ferroelectricity in biological system and argue that knowing the molecular and crystalline structure of biological building blocks and experimenting on such building blocks may be the way forward in revealing the “true” nature of ferroelectricity in biological systems.

Chemically Fueled Supramolecular Materials.

In biology, the function of many molecules is regulated through nonequilibrium chemical reaction cycles. The prototypical example is the phosphorylation of an amino acid in an enzyme which induces a functional change, e.g., it folds or unfolds, assembles or disassembles, or binds a substrate. Such phosphorylation does not occur spontaneously but requires a phosphorylating agent with high chemical potential (for example, adenosine triphosphate (ATP)) to be converted into a molecule with lower chemical potential (adenosine diphosphate (ADP)). When this energy is used to regulate an assembly, we speak of chemically fueled assemblies; i.e., the molecule with high potential, the fuel, is used to regulate a self-assembly process. For example, the binding of guanosine triphosphate (GTP) to tubulin induces self-assembly. The bound GTP is hydrolyzed to guanosine diphosphate (GDP) upon assembly, which induces tubulin disassembly. The result is a dynamic assembly endowed with unique characteristics, such as time-dependent behavior and the ability to self-heal. These intriguing, unique properties have inspired supramolecular chemists to create similar chemically fueled molecular assemblies from the bottom up. While examples have been designed, they remain scarce partly because chemically fueled reaction cycles are rare and often complex. Thus, we recently developed a carbodiimide-driven reaction cycle that is versatile and easy to use, quantitatively understood, and does not suffer from side reactions. In the reaction cycle, a carboxylate precursor reacts with a carbodiimide to form an activated species like an anhydride or ester. The activated state reacts with water and thereby reverts to its precursor state; i.e., the activated state is deactivated. Effectively, the precursor catalyzes carbodiimides' conversion into waste and forms a transient activated state. We designed building blocks to regulate a range of assemblies and supramolecular materials at the expense of carbodiimide fuel. The simplicity and versatility of the reaction cycles have democratized and popularized the field of chemically fueled assemblies. In this Account, we describe what we have "learned" on our way. We introduce the field exemplified by biological nonequilibrium self-assembly. We describe the design of the carbodiimide-driven reaction cycle. Using examples from our group and others, we offer design rules for the building block's structure and strategies to create the desired morphology or supramolecular materials. The discussed morphologies include fibers, colloids, crystals, and oil- and coacervate-based droplets. We then demonstrate how these assemblies form supramolecular materials with unique material properties like the ability to self-heal. Besides, we discuss the concept of reciprocal coupling in which the assembly exerts feedback on its reaction cycle and we also offer examples of such feedback mechanisms. Finally, we close the Account with a discussion and an outlook on this field. This Account aims to provide our fundamental understanding and facilitate further progress toward conceptually new supramolecular materials.

Recent Advances of Michael/hetero‐Michael Addition Reaction in the Synthesis of 3‐Nitro‐2H‐chromene Derivatives

Abstract3‐Nitro‐2H‐chromene and derivatives are the significant structural building blocks of many natural products and pharmacologically active compounds. So, great deals of effort have been made for the development and improvement of 3‐nitro‐2H‐chromene functionalized scaffolds by utilizing different methodologies. Among the various strategies, Michael/hetero‐Michael addition reactions to 3‐nitro‐2H‐chromene have been established as the most vibrant and unique research area for the construction of diverse C−C and C−X (X=heteroatoms) bonds providing versatile 2H‐chromene frameworks. In recent years, a broad range of efficient Michael donors has been explored extensively which motivates the scientific community to work on these useful 2H‐chromene frameworks in presence of different bases, transition metals, organocatalysts, and base/catalyst‐free conditions. Considering the importance of this research field, the present review highlights the major advancements of Michael/hetero‐Michael addition reaction to 3‐nitro‐2H‐chromenes utilizing various Michael donors from the year 2010 to 2022 in a comprehensive manner.

One-Pot Synthesis and Evaluation of Antioxidative Stress and Anticancer Properties of an Active Chromone Derivative.

Chromones are the structural building blocks of several natural flavonoids. The synthesis of chromones, which contain a hydroxy group on the ring, presents some challenges. We used the one-pot method to synthesize ten chromone derivatives and two related compounds using modified Baker-Venkataraman reactions. The structures were confirmed using FT-IR, 1H NMR, 13C NMR, and HRMS. The in vitro antioxidant assay revealed that compounds 2e, 2f, 2j, and 3i had potent antioxidant activity and that all these synthesized compounds, except those containing nitro groups, were harmless to normal cells. In addition, compounds 2b, 2d, 2e, 2f, 2g, 2i, and 2j had anticancer activity. Compounds 2f and 2j were used to investigate the mechanism of anticancer activity. Both 2f and 2j induced a slightly early apoptotic effect but significantly impacted the S phase in the cell cycle. The effect on cell invasion indicates that both compounds significantly inhibited the growth of cervical cancer cells. A chromone scaffold possesses effective chemoprotective and antioxidant properties, making it a promising candidate for antioxidant and future cancer treatments.

Disentangling Decentralized Finance (DeFi) Compositions

We present a measurement study on compositions of Decentralized Finance (DeFi) protocols, which aim to disrupt traditional finance and offer services on top of distributed ledgers, such as Ethereum. Understanding DeFi compositions is of great importance, as they may impact the development of ecosystem interoperability, are increasingly integrated with web technologies, and may introduce risks through complexity. Starting from a dataset of 23 labeled DeFi protocols and 10,663,881 associated Ethereum accounts, we study the interactions of protocols and associated smart contracts. From a network perspective, we find that decentralized exchange (DEX) and lending protocol account nodes have high degree and centrality values, that interactions among protocol nodes primarily occur in a strongly connected component, and that known community detection methods cannot disentangle DeFi protocols. Therefore, we propose an algorithm to decompose a protocol call into a nested set of building blocks that may be part of other DeFi protocols. This allows us to untangle and study protocol compositions. With a ground truth dataset that we have collected, we can demonstrate the algorithm’s capability by finding that swaps are the most frequently used building blocks. As building blocks can be nested, that is, contained in each other, we provide visualizations of composition trees for deeper inspections. We also present a broad picture of DeFi compositions by extracting and flattening the entire nested building block structure across multiple DeFi protocols. Finally, to demonstrate the practicality of our approach, we present a case study that is inspired by the recent collapse of the UST stablecoin in the Terra ecosystem. Under the hypothetical assumption that the stablecoin USD Tether would experience a similar fate, we study which building blocks — and, thereby, DeFi protocols — would be affected. Overall, our results and methods contribute to a better understanding of a new family of financial products.

The quarks of attention: Structure and capacity of neural attention building blocks

Attention plays a fundamental role in both natural and artificial intelligence systems. In deep learning, attention-based neural architectures, such as transformer architectures, are widely used to tackle problems in natural language processing and beyond. Here we investigate the most fundamental building blocks of attention and their computational properties within the standard model of deep learning. We first derive a systematic taxonomy of all possible attention mechanisms within, or as extensions of the standard model into 18 classes depending on the origin of the attention signal, the target of the attention signal, and whether the interaction is additive or multiplicative. Second, using this taxonomy, we identify three key attention mechanisms: additive activation attention (multiplexing), multiplicative output attention (output gating), and multiplicative synaptic attention (synaptic gating). Output gating and synaptic gating are proper extensions of the standard model and all current attention-based architectures, including transformers, use either output gating or synaptic gating, or a combination of both. Third, we develop a theory of attention capacity and derive mathematical results about the capacity of basic attention networks comprising linear or polynomial threshold gates. For example, the output gating of a linear threshold gate of n variables by another linear threshold gate of the same n variables has capacity 2n2(1+o(1)), achieving the maximal doubling of the capacity for a doubling of the number of parameters. Perhaps surprisingly, multiplexing attention is used in the proofs of these results. Synaptic and output gating provide computationally efficient extensions of the standard model enabling sparse quadratic activation functions. They can also be viewed as primitives for collapsing several layers of processing in the standard model into shallow compact representations.

3D quantum gravity from holomorphic blocks

Three-dimensional gravity is a topological field theory, which can be quantized as the Ponzano-Regge state-sum model built from the ${3nj}$ symbols of the recoupling of the SU(2) representations, in which spins are interpreted as quantized edge lengths in Planck units. It describes the flat spacetime as the gluing of three-dimensional cells with a fixed boundary metric encoding length scale. In this paper, we revisit the Ponzano-Regge model formulated in terms of spinors and rewrite the quantum geometry of 3D cells with holomorphic recoupling symbols. These symbols, known as Schwinger's generating function for the ${6j}$ symbols, are simply the squared inverse of the partition function of the 2D Ising model living on the boundary of the 3D cells. They can furthermore be interpreted, in their critical regime, as scale-invariant basic elements of geometry. We show how to glue them together into a discrete topological quantum field theory. This reformulation of the path integral for 3D quantum gravity, with a rich pole structure of the elementary building blocks, opens a new door toward the study of phase transitions and continuum limits in 3D quantum gravity and offers a new twist on the construction of a duality between 3D quantum gravity and a 2D conformal theory.

Protein gel with designed network and texture regulated via building blocks to study dysphagia diet classifications

We described the successful fabrication of protein gels with varying textures through a mild enzymatic reaction where Ca2+ regulated the structure of gel network building blocks (i.e., casein micelles). Using identical starting components, different building blocks were constructed into a fine- or thick-chain network through Ca2+ concentration to tune the texture of the gels. The fabricated proteins were characterized and their classifications for dysphagia diets according to the guidelines of Universal Design Food (UDF)/International Dysphagia Diet Standardization Initiative (IDDSI) were also reported. The classifications by both guidelines were found to be confusing as a single protein gel could be categorized into different tolerated levels of chewing/swallowing ability, and recommended to patients with different severity of dysphagia. For instance, a gel (with 0.0267 g Ca2+/g CM) considered safe for dysphagia patients who could only use tongue to swallow under IDDSI recommendation, but it was suggested by UDF standards to be crushed with the help of gums before swallowing. Mismatch between international standards should be taken into account during classification to prevent irreparable clinical impact. In conclusion, this research focused on the design and creation of food models which could be useful in the future clinical studies to investigate dysphagia diets and their categorization.

In Silico High-Throughput Design and Prediction of Structural and Electronic Properties of Low-Dimensional Metal-Organic Frameworks.

The advent of π-stacked layered metal-organic frameworks (MOFs), which offer electrical conductivity on top of permanent porosity and high surface area, opened up new horizons for designing compact MOF-based devices such as battery electrodes, supercapacitors, and spintronics. Permutation of structural building blocks, including metal nodes and organic linkers, in these electrically conductive (EC) materials, results in new systems with unprecedented and unexplored physical and chemical properties. With the ultimate goal of providing a platform for accelerated material design and discovery, here we lay the foundations for the creation of the first comprehensive database of EC-MOFs with an experimentally guided approach. The first phase of this database, coined EC-MOF/Phase-I, is composed of 1,057 bulk and monolayer structures built by all possible combinations of experimentally reported organic linkers, functional groups, and metal nodes. A high-throughput screening (HTS) workflow is constructed to implement density functional theory calculations with periodic boundary conditions to optimize the structures and calculate some of their most relevant properties. Because research and development in the area of EC-MOFs has long been suffering from the lack of appropriate initial crystal structures, all of the geometries and property data have been made available for the use of the community through an online platform that was developed during the course of this work. This database provides comprehensive physical and chemical data of EC-MOFs as well as the convenience of selecting appropriate materials for specific applications, thus accelerating the design and discovery of EC-MOF-based compact devices.