jablonkagroup/rise_ai_scientists huggingface dataset:
Authors: Karimulla Mulla | Jean‐François Morin
Source: ChemistrySelect (article, 2023-03-21)
Field: Materials Science — Materials Chemistry

Probing the Interactions Between Anthanthrene Derivatives and Bovine Serum Albumin (BSA) Through Aggregation Induced Emission Abstract Anthanthrene derivatives grafted with NHS‐ester groups on their side chains were found to interact with bovine serum albumins and show aggregation‐induced emission (AIE) characteristics in physiological conditions. While these anthanthrene compounds show very low emission profile in PBS buffer, a significant fluorescence turn‐on behaviour (up to 3.5‐fold) with emission in the red region was achieved upon binding to BSA, suggesting potential use as fluorescent labels in biological fluorescence sensing applications. Bovine serum albumin ; Fluorescence ; Aggregation-induced emission ; Chemistry ; Biophysics ; Serum albumin ; Biochemistry ; Biology Luminescence and Fluorescent Materials ; Protein Interaction Studies and Fluorescence Analysis ; Molecular Sensors and Ion Detection
Authors: Chanaprom Cholsuk | Aslı Çakan | Sujin Suwanna | Tobias Vogl
Source: arXiv (Cornell University) (preprint, 2023-10-31)
Field: Materials Science — Materials Chemistry

Identifying electronic transitions of defects in hexagonal boron nitride for quantum memories A quantum memory is a crucial keystone for enabling large-scale quantum networks. Applicable to the practical implementation, specific properties, i.e., long storage time, selective efficient coupling with other systems, and a high memory efficiency are desirable. Though many quantum memory systems are developed thus far, none of them can perfectly meet all requirements. This work herein proposes a quantum memory based on color centers in hexagonal boron nitride (hBN), where its performance is evaluated based on a simple theoretical model of suitable defects in a cavity. Employing density functional theory calculations, 257 triplet and 211 singlet spin electronic transitions are investigated. Among these defects, it is found that some defects inherit the $Λ$ electronic structures desirable for a Raman-type quantum memory and optical transitions can couple with other quantum systems. Further, the required quality factor and bandwidth are examined for each defect to achieve a 95% writing efficiency. Both parameters are influenced by the radiative transition rate in the defect state. In addition, inheriting triplet-singlet spin multiplicity indicates the possibility of being a quantum sensing, in particular, optically detected magnetic resonance. This work therefore demonstrates the potential usage of hBN defects as a quantum memory in future quantum networks. Quantum network ; Quantum ; Quantum information science ; Quantum state ; Singlet state ; Materials science ; Quantum technology ; Optoelectronics ; Quantum computer ; Condensed matter physics ; Physics ; Open quantum system ; Quantum mechanics ; Quantum entanglement ; Excited state Diamond and Carbon-based Materials Research ; Quantum optics and atomic interactions ; Photorefractive and Nonlinear Optics
Authors: Estibaliz Ruiz‐Bilbao | Amaia Iturrospe | Santiago Reinoso | Beñat Artetxe | Garikoitz Beobide | Leire San Felices | Luís Lezama | Juan M. Gutiérrez‐Zorrilla | Shaza Darwish | Debobroto Sensharma | Michael J. Zaworotko
Source: Angewandte Chemie (article, 2023-06-15)
Field: Chemistry — Inorganic Chemistry

Consecutive Single‐Crystal‐to‐Single‐Crystal Isomerization of Novel Octamolybdate Anions within a Microporous Hybrid Framework with Robust Water Sorption Properties Abstract The 3D hybrid framework [{Cu(cyclam)} 3 (κ‐Mo 8 O 27 )] ⋅ 14H 2 O ( 1 ) (cyclam=1,4,8,11‐tetraazacyclotetradecane) undergoes sequential single‐crystal‐to‐single‐crystal transformations upon heating to afford two different anhydrous phases ( 2 a and 3 a ). These transitions modify the framework dimensionality and enable the isomerization of κ‐octamolybdate (κ‐Mo 8 ) anions into λ ( 2 a ) and μ ( 3 a ) forms through metal migration. Hydration of 3 a involves condensation of one water molecule to the cluster to afford the γ‐Mo 8 isomer in 4 , which dehydrates back into 3 a through the 6 a intermediate. In contrast, 2 a reversibly hydrates to form 5 , exhibiting the same Mo 8 cluster as that of 1 . It is remarkable that three of the Mo 8 clusters (κ, λ and μ) are new and that up to three different microporous phases can be isolated from 1 ( 2 a , 3 a , and 6 a ). Water vapor sorption analyses show high recyclability and the highest uptake values for POM‐based systems. The isotherms display an abrupt step at low humidity level desirable for humidity control devices or water harvesting in drylands. Microporous material ; Cyclam ; Sorption ; Anhydrous ; Chemistry ; Single crystal ; Isomerization ; Cluster (spacecraft) ; Crystallography ; Molecule ; Crystal (programming language) ; Physical chemistry ; Adsorption ; Organic chemistry ; Metal ; Catalysis Metal-Organic Frameworks: Synthesis and Applications ; Polyoxometalates: Synthesis and Applications ; Advanced Nanomaterials in Catalysis
Authors: Esther S. Areas | Bruno Rodrigues | Ana Carolina do Nascimento | Henrique de Castro Silva | Gláucio B. Ferreira | Fábio S. Miranda | F. García | Syed Hamza Safeer | Stéphane Soriano | Guilherme P. Guedes
Source: Journal of the Brazilian Chemical Society (article, 2023-09-27)
Field: Materials Science — Electronic, Optical and Magnetic Materials

Photoluminescent and Magnetic Properties of Mononuclear Lanthanide-Based Compounds Containing the Zwitterionic Form of 4-Picolinic Acid as a Ligand A series of mononuclear lanthanide-based coordination compounds was obtained under mild synthetic conditions and fully characterized. Single-crystal X-ray diffraction reveals six isomorphic compounds of type [Ln(NO3)(4picH)2(H2O)4](NO3)2 (Ln3+ = Sm (1), Eu (2), Gd (3), Tb (4), Dy (5), Er (6)), in which 4picH is the zwitterionic form of the 4-picolinic acid. Except for compounds 3 and 6, a study into the emissive properties of the compounds was carried out, revealing a ligand-sensitized lanthanide-characteristic luminescence. Compounds 2 and 4 are candidates for luminescent probes in solution. At the same time, the chromaticity data for 5 revealed a potential white-light emitter with a correlated color temperature (CCT) value of 6570 K. Alternating current (AC) magnetic susceptibility measurements, supported by theoretical calculations, showed a field-induced slow relaxation of the magnetization and a single-ion magnet behavior for compound 5. Lanthanide ; Picolinic acid ; Luminescence ; Chemistry ; Ligand (biochemistry) ; Crystallography ; Photoluminescence ; Magnetization ; Relaxation (psychology) ; Ligand field theory ; Physical chemistry ; Ion ; Materials science ; Magnetic field ; Organic chemistry Magnetism in coordination complexes ; Lanthanide and Transition Metal Complexes ; Metal-Organic Frameworks: Synthesis and Applications
Authors: Edoardo Fusco | Sharon E. Ashbrook | Michæl Bühl
Source: Physical Chemistry Chemical Physics (article, 2023-01-01)
Field: Materials Science — Electronic, Optical and Magnetic Materials

<sup>13</sup>C pNMR shifts of MOFs based on Cu(<scp>ii</scp>)-paddlewheel dimers – DFT predictions for spin–1/2 defects We present DFT predictions (CAM-B3LYP/II level) for the paramagnetic Nuclear Magnetic Resonance (pNMR) spectra of small molecular models based on the Cu(II)-paddlewheel dimer motif that is present in metal-organic frameworks (MOFs, notably the HKUST and STAM families). We explore potential point defects with spin-1/2 discovered through electron paramagnetic resonance (EPR) experiments. We consider defects through substitution of one Cu(II) centre in the dimer with protons, or through one-electron reduction, affording a mixed-valence dimer. While most of the defects have predicted pNMR shifts at room temperature in the range of those for the non-defective MOFs, their detection and assignment should be possible based on their distinct temperature dependence. Electron paramagnetic resonance ; Dimer ; Paramagnetism ; Chemistry ; Metal-organic framework ; Valence (chemistry) ; Crystallography ; Spectral line ; Nuclear magnetic resonance ; Condensed matter physics ; Physical chemistry ; Physics ; Adsorption Magnetism in coordination complexes ; Metal-Organic Frameworks: Synthesis and Applications ; Organic and Molecular Conductors Research
Authors: K. Bhavyasri | Samudrala Saileela | MOGILI SUMAKANTH
Source: International Journal of Current Pharmaceutical Research (article, 2023-05-15)
Field: Chemistry — Spectroscopy

HIGH-RESOLUTION MASS SPECTROSCOPY (HRMS)-A REVIEW High-resolution mass spectroscopy (HRMS) is a valuable method for evaluating complex and time-consuming matrices, such as human breath, and it's employed to determine the structure's precise mass and chemical structure and elemental composition and identify unknowns and a powerful analytical separation technique. High-resolution mass spectrometry (HR-MS) detects sample matrix to within 0.001 unit of atomic mass. HRMS instrumentation's enhanced resolution allows it to produce fragmentation patterns, which enhances the precision of chemical formula prediction and database comparison for allows for the detection. TOF, Orbitrap, and FT-ICR mass detectors all seem to have a great mass high resolution which may be utilised to achieve maximum data. High-resolution mass spectrometry employs devices able to accurately detecting the density of substances towards the third or fourth significant digit. The Benefit of HR-MS the effectiveness of the approach in the evaluation of complicated mixtures to offer the high peak load required to deliver the accurate molecular weight of the subcomponents. The highest resolution is typically seen in FTICR mass spectrometers. HRMS has transformed how we approach the issue of identifying and monitoring pharmaceutical residues in sophisticated biological materials. Orbitrap ; Mass spectrometry ; Resolution (logic) ; Chemistry ; Mass ; Fragmentation (computing) ; Analytical Chemistry (journal) ; High resolution ; Mass spectrum ; High mass ; Spectroscopy ; Biological system ; Chromatography ; Computer science ; Artificial intelligence ; Remote sensing ; Physics Mass Spectrometry Techniques and Applications ; Analytical Chemistry and Chromatography ; Advanced Chemical Sensor Technologies
Authors: Lulu Sun | Ning Li | Ji Ma | Jingang Wang
Source: Molecules (article, 2023-09-15)
Field: Chemistry — Organic Chemistry

Study on Asymmetric Vibrational Coherent Magnetic Transitions and Origin of Fluorescence in Symmetric Structures In this work, the physical mechanisms of three highly efficient circularly polarized luminescent materials are introduced. The UV-vis spectra are plotted; the transition properties of their electrons at the excited states are investigated using a combination of the transition density matrix (TDM) and the charge difference density (CDD); combining the distribution of electron clouds, the essence of charge transfer excitation in three structures is explained. The resonance Raman spectrum of the three structures at the S<sub>1</sub> and S<sub>2</sub> excited states are calculated. The M, M-4 and M, M-5 structures are found to produce novel chirality by electronic circular dichroism (ECD) spectrum, and the reasons for the chirality of the M, M-4 and M, M-5 structures are discussed by analyzing the density of transition electric/magnetic dipole moments (TEDM/TMDMs) in different orientations. Finally, the Raman optical activity (ROA) of M, M-4, and M, M-5 are calculated, and the spectra are plotted. This study will provide guidance for the application of carbon-based nanomaterials in organic electronic devices, solar cells, and optoelectronics. Raman optical activity ; Excited state ; Excitation ; Raman spectroscopy ; Molecular physics ; Circular dichroism ; Dipole ; Magnetic circular dichroism ; Density functional theory ; Atomic electron transition ; Magnetic dipole ; Molecular electronic transition ; Vibrational circular dichroism ; Atomic physics ; Chemistry ; Magnetic dipole transition ; Spectral line ; Electric dipole transition ; Physics ; Computational chemistry ; Optics ; Crystallography Synthesis and Properties of Aromatic Compounds ; Luminescence and Fluorescent Materials ; Molecular spectroscopy and chirality
Authors: Merin Joseph | Daniel J. Read | A. M. Rucklidge
Source: PubMed (preprint, 2023-04-27)
Field: Materials Science — Materials Chemistry

Design of linear block copolymers and ABC star terpolymers that produce two length scales at phase separation Quasicrystals (materials with long-range order but without the usual spatial periodicity of crystals) were discovered in several soft matter systems in the last 20 years. The stability of quasicrystals has been attributed to the presence of two prominent length scales in a specific ratio, which is 1.93 for the 12-fold quasicrystals most commonly found in soft matter. We propose design criteria for block copolymers such that quasicrystal-friendly length scales emerge at the point of phase separation from a melt, basing our calculations on the Random Phase Approximation. We consider two block copolymer families: linear chains containing two different monomer types in blocks of different lengths, and <i>ABC</i> star terpolymers. In all examples, we are able to identify parameter windows with the two length scales having a ratio of 1.93. The models that we consider that are simplest for polymer synthesis are, first, a monodisperse <i>A</i><sub>L</sub><i>BA</i><sub>S</sub><i>B</i> melt and, second, a model based on random reactions from a mixture of <i>A</i><sub>L</sub>, <i>A</i><sub>S</sub>, and <i>B</i> chains: both feature the length scale ratio of 1.93 and should be relatively easy to synthesize. Quasicrystal ; Copolymer ; Dispersity ; Length scale ; Soft matter ; Materials science ; Phase (matter) ; Star (game theory) ; Polymer ; Monomer ; Block (permutation group theory) ; Polymer chemistry ; Statistical physics ; Chemical physics ; Thermodynamics ; Physics ; Chemistry ; Mathematics ; Crystallography ; Combinatorics ; Composite material ; Physical chemistry ; Colloid ; Mechanics ; Quantum mechanics ; Mathematical analysis Quasicrystal Structures and Properties ; Material Dynamics and Properties ; Block Copolymer Self-Assembly
Authors: Hugo Gizardin-Fredon | Paulo E. Santo | Marie-Eve Chagot | Bruno Charpentier | Tiago M. Bandeiras | Xavier Manival | Oscar Hernandez‐Alba | Sarah Cianférani
Source: bioRxiv (Cold Spring Harbor Laboratory) (preprint, 2023-05-31)
Field: Chemistry — Spectroscopy

Denaturing mass photometry for straightforward optimization of protein-protein cross-linking reactions at single-molecule level ABSTRACT Mass photometry (MP) is a versatile, fast and low sample-consuming biophysical technique that gained interest in structural biology to study noncovalent assemblies in native conditions. We report here on a novel method to perform MP analysis in denaturing conditions (dMP) and its application for fast, accurate and straightforward optimization of chemical reactions in cross-linking mass spectrometry (XL-MS) workflows. dMP consists in a robust 2-step protocol that ensures 95% of irreversible denaturation within only 5 min. The proposed single-molecule method clearly overcomes the limitations and outperforms gold standard SDS-PAGE, as illustrated on several biological complexes. dMP provides an unprecedented and unmatched in-solution quantification of all coexisting XL species, including sub-complexes and non-specific XL aggregates, along with identification of significantly higher numbers of XL dipeptides in MS. We anticipate single-molecule dMP to be a high-impact game-changer for the XL-MS community with the potential to leverage the quality and reliability of XL-MS datasets. Mass spectrometry ; Chemistry ; Molecule ; Leverage (statistics) ; Workflow ; Biological system ; Photometry (optics) ; Computer science ; Combinatorial chemistry ; Chromatography ; Biology ; Machine learning Mass Spectrometry Techniques and Applications ; Protein Structure and Dynamics ; Enzyme Structure and Function
Authors: Dmitry Karpov | Kenza Djeghdi | Mirko Holler | S. Narjes Abdollahi | Karolina Godlewska | Claire Donnelly | Takeshi Yuasa | Hiroaki Sai | Ulrich Wiesner | Bodo D. Wilts | Ullrich Steiner | Michimasa Musya | Shunsuke Fukami | Hideo Ohno | Ilja Gunkel | Ana Díaz | Justin Llandro
Source: arXiv (Cornell University) (preprint, 2023-04-28)
Field: Materials Science — Materials Chemistry

High-resolution three-dimensional imaging of topological textures in single-diamond networks Highly periodic structures are often said to convey the beauty of nature. However, most material properties are strongly influenced by the defects they contain. On the mesoscopic scale, molecular self-assembly exemplifies this interplay; thermodynamic principles determine short-range order, but long-range order is mainly impeded by the kinetic history of the material and by thermal fluctuations. For the development of self-assembly technologies, it is imperative to characterise and understand the interplay between self-assembled order and defect-induced disorder. Here we used synchrotron-based hard X-ray nanotomography to reveal a pair of extended topological defects within a self-assembled single-diamond network morphology. These defects are morphologically similar to the comet and trefoil patterns of equal and opposite half-integer topological charges observed in liquid crystals and appear to maintain a constant separation across the thickness of the sample, resembling pairs of full vortices in superconductors and other hard condensed matter systems. These results are expected to open new windows to study defect formation in soft condensed matter, particularly in biological systems where most structures are formed by self-assembly. Topological defect ; Mesoscopic physics ; Diamond ; Soft matter ; Topology (electrical circuits) ; Condensed matter physics ; Superconductivity ; Materials science ; Thermal fluctuations ; Nanotechnology ; Physics ; Chemistry Diamond and Carbon-based Materials Research ; Phase Equilibria and Thermodynamics ; Force Microscopy Techniques and Applications
Authors: Davide Accomasso | N. Ben Amor | Maurizio Persico | Giovanni Granucci
Source: Journal of Photochemistry and Photobiology A Chemistry (article, 2023-05-11)
Field: Chemistry — Physical and Theoretical Chemistry

Computational design of covalently bound dimers for singlet fission We present two different computational approaches to design covalently bound dimers for singlet fission. Both designs aim at maximizing the effective coupling between the initial singlet excited state S∗ and the double triplet state TT, by tuning the interaction (mainly through-space) between the chromophore units. Design I is based on a preliminary search for the optimal relative arrangements of chromophores in a space of possible stacked pair geometries. Then, the optimized dimeric arrangements are used as targets for the covalent connection of the two chromophores. In design II, all viable ways to covalently bind the two chromophores are considered, using a given set of linkers. Next, the most promising covalent dimers for singlet fission, among our tested candidates, are identified. The application of our approaches to a locked 1,3-diphenyl-isobenzofuran chromophore and a diamino-fluoroquinone compound allowed to design several promising dimers for singlet fission, featuring large S∗-TT effective couplings and favorable energetics. Chromophore ; Covalent bond ; Singlet state ; Singlet fission ; Chemistry ; Excited state ; Photochemistry ; Chemical physics ; Computational chemistry ; Physics ; Atomic physics ; Organic chemistry Photochemistry and Electron Transfer Studies ; Luminescence and Fluorescent Materials ; Photoreceptor and optogenetics research
Authors: Bing Luo | Z.J. Zhang | Mengyang Li | Huanxin Li | Zili Zhang | Hongzhou Song
Source: Materials Science and Engineering B (article, 2023-12-08)
Field: Materials Science — Materials Chemistry

Atomic‐scale insights into electronic, structural, dielectric, and ferroelectric properties of Ba(Zr, Ti)O3 perovskites Ferroelectricity ; Materials science ; Dielectric ; Ion ; Ionic bonding ; Polarization (electrochemistry) ; Density functional theory ; Piezoelectricity ; Condensed matter physics ; Zirconium ; Phonon ; Chemical physics ; Computational chemistry ; Chemistry ; Physical chemistry ; Composite material ; Optoelectronics ; Physics Ferroelectric and Piezoelectric Materials ; Multiferroics and related materials ; Microwave Dielectric Ceramics Synthesis
Authors: Takayuki Iwata | Shingo Funatsu | Kohei Kajiwara | Yoshihito Shiota | Kazunari Yoshizawa | Mitsuru Shindo
Source: Bulletin of the Chemical Society of Japan (article, 2023-12-01)
Field: Chemistry — Organic Chemistry

Neutral Nazarov reaction using protic solvents as activators Abstract Herein, we report a neutral Nazarov reaction using protic solvents instead of strong acids as activators. The key to the success of this reaction lies in the rational design of the divinyl ketone substrates. In particular, the introduction of electron-donating groups (EDGs) at the β- and β′-positions of the carbonyl group in the divinyl ketone increases the Lewis basicity dramatically, an EDG at α-position promotes the cyclization, and the presence of a phenoxy group at β-position enables the irreversible elimination of phenol from the cyclized intermediate, thus shifting the reversible cyclization to the product side. This phenol-releasing reaction can be applied to clip chemistry to target acidic biological environments. Chemistry ; Ketone ; Phenol ; Lewis acids and bases ; Protecting group ; Combinatorial chemistry ; Organic chemistry ; Catalysis ; Alkyl Asymmetric Synthesis and Catalysis ; Axial and Atropisomeric Chirality Synthesis ; Synthetic Organic Chemistry Methods
Authors: Sujani Gamage | R. J. Stanley | Jianmei Cui | Suazette Reid Mooring
Source: Chemistry Teacher International (article, 2023-10-18)
Field: Chemistry — Physical and Theoretical Chemistry

An exploration of the proton NMR problem-solving approaches of undergraduate students Abstract Problem-solving is an important component of chemistry teaching and learning. It often requires both conceptual knowledge and problem-solving skills. This study aims to examine how students solve tasks related to proton 1 H NMR spectroscopy. This study included 24 voluntary participants enrolled in second-semester organic chemistry labs in two different instructional settings (online or in person). The data were collected through interviews conducted via Webex video conferencing software and used a think-aloud protocol. The data were analyzed using an inductive coding approach to identify students’ problem-solving approaches and resources they used when solving a given 1 H NMR task that involved matching protons in a compound to specific peaks in the spectrum. The resources framework was used to capture students’ conceptual resources and problem-solving approaches. Results revealed that participants used more productive approaches than unproductive approaches while solving the problem; however, most students relied on one basic NMR concept to draw conclusions about the identity of a given peak. Also, when we observed the problem-solving resources that students utilized based on how they received NMR instruction (online or in-person), we did not observe major differences between the problem-solving resources that students used. Coding (social sciences) ; Mathematics education ; Computer science ; Protocol analysis ; Task (project management) ; Psychology ; Mathematics ; Cognitive science Various Chemistry Research Topics ; Science Education and Pedagogy ; Innovative Teaching Methods