jablonkagroup/rise_ai_scientists huggingface dataset:
Authors: Christoph Bartmann | Johannes Schimunek | Mykyta Ielanskyi | Philipp Seidl | Gnter Klambauer | Sohvi Luukkonen
Source: arXiv (Cornell University) (preprint, 2026-01-21)
Field: Materials Science — Materials Chemistry

MolecularIQ: Characterizing Chemical Reasoning Capabilities Through Symbolic Verification on Molecular Graphs A molecule's properties are fundamentally determined by its composition and structure encoded in its molecular graph. Thus, reasoning about molecular properties requires the ability to parse and understand the molecular graph. Large Language Models (LLMs) are increasingly applied to chemistry, tackling tasks such as molecular name conversion, captioning, text-guided generation, and property or reaction prediction. Most existing benchmarks emphasize general chemical knowledge, rely on literature or surrogate labels that risk leakage or bias, or reduce evaluation to multiple-choice questions. We introduce MolecularIQ, a molecular structure reasoning benchmark focused exclusively on symbolically verifiable tasks. MolecularIQ enables fine-grained evaluation of reasoning over molecular graphs and reveals capability patterns that localize model failures to specific tasks and molecular structures. This provides actionable insights into the strengths and limitations of current chemistry LLMs and guides the development of models that reason faithfully over molecular structure. Molecular graph ; Parsing ; Benchmark (surveying) ; Verifiable secret sharing ; Property (philosophy) ; Qualitative reasoning Machine Learning in Materials Science ; Advanced Graph Neural Networks ; Computational Drug Discovery Methods
Authors: Guangxu Zhou | Fangbao | Yixudong
Source: Environment and Resource (article, 2026-01-01)
Field: Chemistry — Spectroscopy

Optimization Strategies and Environmental Friendliness of Reversed-phase Chromatography in Peptide Purification Reversed-phase high-performance liquid chromatography (RP-HPLC) is an effective method for separating complex peptide mixtures and currently the most widely used technique for peptide purification. Traditional RP-HPLC processes face challenges such as high solvent consumption and environmental issues related to waste liquid disposal. Therefore, optimizing RP-HPLC processes to improve purification efficiency and reduce environmental impact has become a focal point of current research. This article summarizes the application of RP-HPLC in peptide purification and explores several optimization strategies, including fine-tuning chromatographic conditions, the use of novel stationary phase materials, and the substitution with green solvents. Environmentally friendly alternatives such as wateralcohol systems, ionic liquids, and deep eutectic solvents are proposed as green solvent options. By integrating ultrahigh- performance liquid chromatography (UHPLC) with other technologies, such as organic solvent nanofiltration (OSN), purification efficiency can be further enhanced while reducing solvent consumption. Finally, the future development directions of RP-HPLC technology are discussed, highlighting that the combination of intelligent processes and green technologies has the potential to promote more sustainable peptide drug production. Environmentally friendly ; Nanofiltration ; Ionic liquid ; Solvent ; Peptide ; Organic solvent ; Deep eutectic solvent Analytical Chemistry and Chromatography ; Protein purification and stability ; Chromatography in Natural Products
Authors: Weihao Da | Xiaohua Liu | Xia Wu | Lin Zheng | Tian Gao | Alessandro Troisi | Chang-Qi Ma | Yi Lin
Source: Journal of Molecular Structure (article, 2026-01-30)
Field: Chemistry — Inorganic Chemistry

Impact of peripheral halogenation on the structure-property relationships of tetrathienoanthracene (TTA) derivatives: Synthesis, structural characterization, and theoretical studies Halogenation ; Bathochromic shift ; Halogen ; Density functional theory ; Band gap ; Intermolecular force ; Electrochemistry ; Chemical-mechanical planarization ; Time-dependent density functional theory ; Hypsochromic shift Metal-Organic Frameworks: Synthesis and Applications ; Crystallography and molecular interactions ; Luminescence and Fluorescent Materials
Authors: I. A. Molchanov | E. S. Kobeleva | N. V. Kravets | O. A. Gurova | E. V. Shlyakhova | A. V. Okotrub | S. A. Ponomarev | K. M. Degtyarenko | P. A. Troshin | X. Jiang | Y. Zhang | L. V. Kulik
Source: Journal of Structural Chemistry (article, 2026-01-01)
Field: Materials Science — Materials Chemistry

Hybrids of Polymers and Fluorinated Multi-Walled Carbon Nanotubes as a Morphology-Modifying Additive for Organic Solar Cells In the production of organic solar cells, carbon nanotubes serve as an additive, improving their performance, typically due to increased effective charge mobility in the active layer. However, the presence of metallic carbon nanotubes in the composition, causing active layer shunting and acting as a hole-electron recombination center, presents a challenge when carbon nanotubes are introduced into the active layer. We report the functionalization of multi-walled carbon nanotubes (MWCNTs) which partly converts their metallic behavior into semiconductor one. It is confirmed that nanohybrids consisting of fluorinated carbon nanotubes and isolated or semiconductor polymers can be potentially used to fine- tune the the active layer morphology in the organic solar cell. Carbon nanotube ; Active layer ; Polymer ; Organic solar cell ; Frit compression ; Hybrid solar cell ; Carbon fibers ; Polymer solar cell ; Organic semiconductor Carbon Nanotubes in Composites ; Organic Electronics and Photovoltaics ; Conducting polymers and applications
Authors: Padmini Pandey | Han-Gyun Lim | Dong-Won Kang
Source: Energies (article, 2026-02-15)
Field: Materials Science — Materials Chemistry

Silver–Tin Sulfide/Selenide Semiconductor for Super-Narrow-Bandgap Photovoltaics and Thermoelectric Applications: A Review Ag-Sn-S/Se semiconductors, particularly Ag8SnS6 and Ag8SnSe6, have emerged as promising thermoelectric (TE) materials due to their intrinsically low lattice thermal conductivity and favorable electronic transport properties. Owing to their direct and super-narrow bandgaps, these semiconductors also hold significant potential for photovoltaic (PV) applications, especially in near-infrared (NIR) energy harvesting and tandem architecture. This review provides a detailed analysis of the synthesis strategies, crystallographic evolution, phase transition mechanisms, and bandgap modulation in Ag-Sn-S/Se semiconductors. Particular focus is given to the structural adaptability of argyrodite-type compounds, where intrinsic cationic disorder and halogen-assisted anion substitution collectively enable the fine-tuning of electronic transport and lattice dynamics. TE performance is evaluated in terms of carrier mobility and thermal conductivity, highlighting a significant improvement in figure of merit. The review further explores the potential of Ag-Sn-S/Se semiconductors in energy conversion PVs, particularly as photoabsorber layers and counter electrode materials. Despite initial demonstrations, systematic studies on device integration remain limited, highlighting substantial opportunities for future research aimed at optimizing their optoelectronic interfaces and overall PV performance. This review ultimately discusses the potential of Ag-Sn-S/Se semiconductors, emphasizing their tunable properties as being key to next-generation PV and thermoelectric technologies. It highlights the current achievements and unresolved challenges, outlining strategic pathways for future research and device integration. Thermoelectric effect ; Photovoltaics ; Semiconductor ; Photovoltaic system ; Thermoelectric materials ; Band gap ; Energy transformation ; Electronics ; Heterojunction Advanced Thermoelectric Materials and Devices ; Chalcogenide Semiconductor Thin Films ; Copper-based nanomaterials and applications
Authors: Nils Spang | Katrin Beuthert | Tamina Kirsch | Lukas Guggolz | Yannick J Franzke | Stefanie Dehnen
Source: ChemRxiv (article, 2026-03-15)
Field: Chemistry — Inorganic Chemistry

From 'KGeP' to the Protonated P 4 -like Anion (HGe 3 P) 2− and the Endohedral Zintl Cluster [Mn@Ge 10 P 2 ] 3− One of the yet unresolved challenges in the chemistry of the smallest Zintl anions that possess a pseudo-tetrahedral, P4-like architecture has been their derivatization in order to offer opportunities for a more versatile follow-up chemistry, while this was reported for the larger cages with nine atoms more than a decade ago.So far, larger Ge-P-based architectures have not been accessiblein contrast to numerous clusters based on Gex or Px skeletons that have most commonly been obtained from P4 or Ge9 4-, respectively, A combination of both worlds would allow for the combination of the physical and chemical features of such species, which is highly desirable in terms of further fine-tuning of the properties of cluster compounds and their application potential.In this work, we identified the first protonated version of a P4-like binary pseudo-tetrahedral Zintl anion, (HGe3P) 2-, which represents the first evidence for the susceptibility of binary P4-like Zintl anions for derivatization.The anion was obtained as its [K(crypt-222)] + salt by extraction of the ternary solid 'KGeP' with ethane-1,2-diamine that acted as acid towards the much more basic Zintl anion.We applied 1 H NMR spectroscopy in combination with highly sophisticated computations of NMR chemical shifts to confirm the anion's presence in the salt and in solution.An extraction of 'KGeP' in the presence of [MnCp*2] yielded a different compound, representing the first Ge/P-based endohedral Zintl cluster, [Mn@Ge10P2] 3-, and the smallest 12-atom cage reported at all.It adopts a rare non-icosahedral architecture, that was confirmed and further studied in terms of is bonding by comprehensive DFT calculations.The formation of the ternary cluster anion also demonstrates the possibility of breaking up the pseudo-tetrahedral architecture of this smallest known P4 analogue, which had also not been observed to date.Both observations will open up avenues for future chemical transformations to novel compounds with unexpected properties. Ion ; Protonation ; Cluster (spacecraft) ; Zintl phase Synthesis and characterization of novel inorganic/organometallic compounds ; Fullerene Chemistry and Applications ; Inorganic Fluorides and Related Compounds
Authors: Boglárka Szabó | Paul Zaby | Leonard Dick | Katrin Drysch | Yashna Dawer | Werner Reckien | Antal Udvardy | Frank Neese | Barbara Kirchner | Oldamur Hollóczki
Source: The Journal of Physical Chemistry B (article, 2026-01-05)
Field: Materials Science — Polymers and Plastics

Building Nanoplastic Models for Molecular Calculations In exploring the toxicity of micro- and nanoplastics, molecular simulations of plastic nanoparticles have been gaining traction recently. Modeling of nanoplastics involves the folding of multiple polymeric chains into an entangled particle, which is a challenging process, necessitating thorough optimization of the folding procedure. In this contribution, we use the simulated annealing procedure in a systematic workflow for preparing stable nanoplastic structures for the first time, based on the CHARMM36 force field. On the structures prepared with the fine-tuned protocol, we carry out quantum chemical geometry optimizations with the GFN2-xTB method, followed by benchmarking single-point calculations with GGA and hybrid DFT functionals. We further demonstrate the applicability of this approach through four plastic systems, including polyethylene, polypropylene, polystyrene, and nylon-66. Remarkably, the geometry of the resulting most stable assemblies show similarities to features observed earlier theoretically and experimentally for such systems. For polyethylene, a highly ordered, crystalline structure is obtained, in which the polymer chains possess long sections with all C-C-C-C units in <i>trans</i> configuration. For polypropylene and polystyrene, helical structures are observed, formed by alternating <i>gauche</i> and <i>trans</i> configurations along the backbone. For nylon-66, the structure-directing effect of the hydrogen bonds between amide moieties complicates the folding, resulting in parallelly arranged hydrogen bonding chains throughout the particle. Especially, we make the whole set of optimized structures available for the community in an online repository, with hopes of advancing simulation studies in the field, even making ensemble simulations accessible. Hydrogen bond ; Molecular dynamics ; Polymer ; Molecule ; Simulated annealing ; Folding (DSP implementation) ; Workflow ; Set (abstract data type) Polymer Nanocomposites and Properties ; Polymer crystallization and properties ; Advanced Physical and Chemical Molecular Interactions
Authors: Alex Wilmshurst | Taegeun Jo | Zhihao Ling | Rebecca Kerridge | Alex Buchanan | Neil Wells | Yael Ben-Tal | Stefano Crespi | George T. Williams
Source: ChemRxiv (article, 2026-01-29)
Field: Chemistry — Organic Chemistry

Mechanically Interlocked Indigo Photoswitches: Topologically Constrained Supramolecular Interactions Enable Photoswitching In The NIR-1 Biological Window Photoswitches provide the opportunity to remotely and precisely control matter on the nanoscopic scale. For many materials and biological applications, photoswitches with long wavelength response are essential, however few switches offer inherent response to red/near infra-red light. Previous works have described the use of intermolecular interactions as a method to redshift the activation wavelength of photoswitches and to improve thermal half-life, however these systems are limited in their application due to the inherent bimolecularity of this strategy preventing its use in dilute or complex environments. Herein, we describe the use of topologically constrained supramolecular interactions to improve the switching properties of an indigo photoswitch within a [2]-rotaxane. This enabled photoswitching with near-IR (730 nm) light, as well as a 100-fold increase in thermal half-life and double the population of the metastable state under constant irradiation. This surpasses previous attempts at using supramolecular interactions to increase the thermal half-life by >10-fold. This novel strategy towards the redshifting and fine-tuning of these molecular photoswitches has implications for the design of molecular machines and applied switching technologies. We anticipate that our insights into the design of such molecules will unlock new applications for mechanically interlocked molecules. Photoswitch ; Supramolecular chemistry ; Population ; Supramolecular polymers ; Molecular switch ; Thermal ; Molecular machine ; Nanoscopic scale Supramolecular Chemistry and Complexes ; Photochromic and Fluorescence Chemistry ; Supramolecular Self-Assembly in Materials
Authors: Alex Wilmshurst | Taegun Jo | Zhihao Ling | Rebecca Kerridge | Alex Buchanan | N. D. WELLS | Yael Ben-Tal | Stefano Crespi | George T. Williams
Source: ChemRxiv (article, 2026-01-15)
Field: Chemistry — Organic Chemistry

Mechanically Interlocked Indigo Photoswitches: Topologically Constrained Supramolecular Interactions Enable Photoswitching In The NIR-1 Biological Window Photoswitches provide the opportunity to remotely and precisely control matter on the nanoscopic scale. For many materials and biological applications, photoswitches with long wavelength response are essential, however few switches offer inherent response to red/near infra-red light. Previous works have described the use of intermolecular interactions as a method to redshift the activation wavelength of photoswitches and to improve thermal half-life, however these systems are limited in their application due to the inherent bimolecularity of this strategy preventing its use in dilute or complex environments. Herein, we describe the use of topologically constrained supramolecular interactions to improve the switching properties of an indigo photoswitch within a [2]-rotaxane. This enabled photoswitching with near-IR (730 nm) light, as well as a 100-fold increase in thermal half-life and double the population of the metastable state under constant irradiation. This surpasses previous attempts at using supramolecular interactions to increase the thermal half-life by >10-fold. This novel strategy towards the redshifting and fine-tuning of these molecular photoswitches has implications for the design of molecular machines and applied switching technologies. We anticipate that our insights into the design of such molecules will unlock new applications for mechanically interlocked molecules. Photoswitch ; Supramolecular chemistry ; Population ; Supramolecular polymers ; Molecular switch ; Thermal ; Molecular machine ; Nanoscopic scale Supramolecular Chemistry and Complexes ; Photochromic and Fluorescence Chemistry ; Supramolecular Self-Assembly in Materials
Authors: Rupesh Kumar Tiwari | Gopalan Rajaraman
Source: Inorganic Chemistry (article, 2026-01-06)
Field: Materials Science — Electronic, Optical and Magnetic Materials

Tailoring Dy(III) Single-Molecule Magnets Performance: Geometric and Magnetic Control via High-Intensity Oriented External Electric Fields Single-molecule magnets (SMMs) exhibit magnetic hysteresis below a blocking temperature (<i>T</i><sub>B</sub>), offering potential in high-density data storage and quantum computing. Practical applications, however, are limited by low <i>T</i><sub>B</sub>, insufficient magnetic anisotropy, molecular instability, quantum tunneling of magnetization (QTM), and integration challenges. Traditional progress relied on serendipitous synthesis, but computational approaches like DFT and ab initio CASSCF have revealed structure-property relationships, enabling breakthroughs in lanthanide-based SMMs with T<sub>B</sub> approaching the liquid nitrogen temperature. Here, we explore oriented external electric fields (OEEFs) as a tool to address these challenges. Using DFT, DFT-based response methods, and CASSCF/RASSI-SO calculations, we systematically studied over 100 Dy(III) toy models with varying coordination numbers from 1 to 8 under electric fields and extended this to 35 Dy(III) SMMs from the literature. We establish a framework to select molecules and optimal field directions for probing under OEEFs. Our results show that OEEFs can effectively manipulate Dy(III) anisotropy, QTM, crystal field effects, and local symmetry, and can toggle SMMs on/off while enhancing magnetization reversal barriers by up to 6-fold. Additionally, OEEFs can modulate geometric isomerism, offering a strategy to fine-tune SMM properties. These findings provide guidelines for optimizing molecular magnets and open avenues for their application in quantum technologies and information storage. Magnetization ; Magnet ; Quantum tunnelling ; Quantum ; Ab initio ; Electric field ; Hysteresis ; Magnetic field Magnetism in coordination complexes ; Metal-Organic Frameworks: Synthesis and Applications ; Supramolecular Chemistry and Complexes
Authors: Alex Wilmshurst | Taegeun Jo | Zhihao Ling | Rebecca Kerridge | Alex Buchanan | Neil Wells | Yael Ben-Tal | Stefano Crespi | George T. Williams
Source: ChemRxiv (article, 2026-01-28)
Field: Chemistry — Organic Chemistry

Mechanically Interlocked Indigo Photoswitches: Topologically Constrained Supramolecular Interactions Enable Photoswitching In The NIR-1 Biological Window Photoswitches provide the opportunity to remotely and precisely control matter on the nanoscopic scale. For many materials and biological applications, photoswitches with long wavelength response are essential, however few switches offer inherent response to red/near infra-red light. Previous works have described the use of intermolecular interactions as a method to redshift the activation wavelength of photoswitches and to improve thermal half-life, however these systems are limited in their application due to the inherent bimolecularity of this strategy preventing its use in dilute or complex environments. Herein, we describe the use of topologically constrained supramolecular interactions to improve the switching properties of an indigo photoswitch within a [2]-rotaxane. This enabled photoswitching with near-IR (730 nm) light, as well as a 100-fold increase in thermal half-life and double the population of the metastable state under constant irradiation. This surpasses previous attempts at using supramolecular interactions to increase the thermal half-life by >10-fold. This novel strategy towards the redshifting and fine-tuning of these molecular photoswitches has implications for the design of molecular machines and applied switching technologies. We anticipate that our insights into the design of such molecules will unlock new applications for mechanically interlocked molecules. Photoswitch ; Supramolecular chemistry ; Population ; Supramolecular polymers ; Molecular switch ; Thermal ; Molecular machine ; Nanoscopic scale Supramolecular Chemistry and Complexes ; Photochromic and Fluorescence Chemistry ; Supramolecular Self-Assembly in Materials
Authors: Yuehua Chen | Heng Zhang | Xi Zhang | Qian Yu | Zhipeng Chen | Yuhan Liu
Source: Royal Society Open Science (article, 2026-04-15)
Field: Materials Science — Electronic, Optical and Magnetic Materials

Morphology-engineered Au–Ag nanoshuttle superlattice membranes for ultrasensitive and uniform SERS detection Abstract Plasmonic superlattices of anisotropic noble metal nanoparticles offer precise control over light–matter interactions, enabling ultrasensitive surface-enhanced Raman scattering (SERS) detection. By fine-tuning the morphology, composition and interparticle coupling of nanoparticle building blocks, the optical enhancement properties of two-dimensional nanoarchitectures can be precisely engineered for superior sensing performance. Here, we report the programmable synthesis of bimetallic gold‒silver nanoshuttles (Au–Ag NSs) with controllable aspect ratios, namely ultra-short (US), long (L) and ultra-long (UL), via an optimized seed-mediated growth approach. By rationally controlling the polystyrene ligand capping and evaporation conditions at the gas–liquid interface, these Au–Ag NSs were self-assembled into free-standing, single-layer superlattice membranes exhibiting highly ordered two-dimensional packing with uniform interparticle spacing. Using 4-aminothiophenol as a molecular probe, the US-NS membranes delivered outstanding SERS performance, achieving a detection limit of 0.1 nM and an enhancement factor of approximately 105. Moreover, they exhibited remarkable signal uniformity across large areas, attributed to the well-distributed electromagnetic field hotspots within the ordered superlattice. This study establishes a robust strategy for constructing high-performance plasmonic architectures, offering substantial promise for ultrasensitive trace chemical detections. Raman scattering ; Superlattice ; Membrane ; Plasmon ; Nanoparticle ; Noble metal ; Detection limit ; Bimetallic strip ; Polystyrene Gold and Silver Nanoparticles Synthesis and Applications ; Laser-Ablation Synthesis of Nanoparticles ; Melamine detection and toxicity