jablonkagroup/rise_ai_scientists huggingface dataset:
Authors: Guilherme S. L. Fabris | Mateus M. Ferrer | Júlio R. Sambrano | Cláudio Romero Rodrigues de Almeida | C. A. Paskocimas | Felipe de Almeida La Porta
Source: arXiv (Cornell University) (preprint, 2023-11-09)
Field: Materials Science — Electronic, Optical and Magnetic Materials

Theoretical insights into the chemical bonding, electronic structure, and spectroscopic properties of the lanarkite Pb$_2$SO$_5$ structure This article provides a comprehensive investigation on the chemical bonding, electronic structure, and spectroscopic properties of the lanarkite-type PSO structure from a computational perspective. Thus, different functionals in the field of DFT (e.g., PBE, PBE0, PBESOL, PBESOL0, BLYP, WC1LYP and B3LYP) using a triple-zeta valence plus polarization basis set were assessed to accurate prediction their fundamental properties. Among all DFT functionals tested in this study, in particular, the PBE was the one that showed the best agreement with the experimental data available in the literature. Our results also reveal that the [PbO$_5$] clusters are formed with three different Pb--O bond lengths, with values of about 2.32, 2.59 and 2.84Å, respectively, and the [SO$_4$] clusters have the same S--O bond length of 1.57Å. We then performed a complete topological analysis of this system to better understand these structural differences. Additionally, the PSO structure has an indirect band gap energy of 2.9 eV and an effective mass ratio of about 0.415 (using PBE calculations) which may, in principle, indicate a low recombination of electro-hole pairs in the lanarkite structure. Therefore, we believe that a detailed understanding of their electronic structure and spectroscopic properties as well as their chemical bonding is critically important for developing new technologies based on PSO. Electronic structure ; Chemical bond ; Valence (chemistry) ; Basis set ; Bond length ; Density functional theory ; Materials science ; Band gap ; Computational chemistry ; Chemical physics ; Chemistry ; Crystallography ; Crystal structure ; Optoelectronics Crystal Structures and Properties ; Chalcogenide Semiconductor Thin Films ; Inorganic Fluorides and Related Compounds
Authors: Haihui Lan | Luyang Wang | Runze He | Shuyi Huang | Jinqiu Yu | Jingrui Luo | Yiling Li | Jiaxin Lin | Shunping Zhang | Mengqi Zeng | Lei Fu
Source: Research Square (preprint, 2023-06-30)
Field: Materials Science — Electronic, Optical and Magnetic Materials

2D Quasi-Layered Material with Domino Structure Abstract Interlayer coupling strength dichotomizes two-dimensional (2D) materials into layered and non-layered types. Traditionally, they can be regarded as atomic layers intrinsically linked via van der Waals (vdW) forces or covalent bonds, oriented orthogonally to their growth plane. In our work, we report an unprecedented material system that differentiates from layered and non-layered materials, termed quasi-layered domino-structured (QLDS) materials. Considering the skewed structure, the force orthogonal to the 2D QLDS-GaTe growth plane constitutes a synergistic blend of vdW forces and covalent bonds, with neither of them being perpendicular to the 2D growth plane. This feature endows remarkable anisotropy, second harmonic generation enhancement with a staggering susceptibility of 394.3 pm V −1 , and outstanding hydrogen evolution reaction catalytic activity with an ultra-low overpotential of 41 mV at 10 mA cm −2 and a modest Tafel slope of 73 mV dec −1 . These findings endow further applications arranged in nonlinear optics, sensors, and catalysis. Domino ; Domino effect ; Materials science ; Business ; Physics ; Chemistry Metamaterials and Metasurfaces Applications ; Advanced Antenna and Metasurface Technologies ; Antenna Design and Analysis
Authors: Yorgos M. Psarellis | Mihalis Kavousanakis | Paul J. Dauenhauer | Ioannis G. Kevrekidis
Source: ChemRxiv (preprint, 2023-02-16)
Field: Materials Science — Materials Chemistry

Writing the Programs of Programmable Catalysis It has long been known that non-steady state and periodic catalytic reactor operation in temperature, pressure, and composition can lead to higher overall productivity or product selectivity than the best steady operation. Recently, the emergence of catalysts whose intrinsic properties can oscillate with time introduces novel forcing capabilities that can be "programmed" into the catalysts, so to broaden the scope and applicability of periodic operation to surface chemistry. In this work, an algorithmic approach was implemented to significantly accelerate the discovery and optimization of periodic steady states. Decomposition of complex dynamics into fundamental mechanistic fast-slow steps improves conceptual understanding of the relationship between binding energy oscillation protocols and overall catalytic rates. Finding the structured forcing protocols, optimally tailored to the multiple time scales of a given individual mechanism, requires efficient search of high-dimensional parameter spaces. This is enabled here through active learning (Bayesian Optimization enhanced by our proposed Bayesian Continuation). Implementation of these methods is shown to accelerate the evaluation of catalyst programs by up to several orders of magnitude. Faster screening of programmable catalysts to discover periodic steady states enables the optimization of catalytic operating protocols; it thus opens the possibility for catalyst engineering based on optimal forcing programs to control rate and product selectivity, even for complex multi-step catalytic mechanisms. Bayesian optimization ; Forcing (mathematics) ; Computer science ; Catalysis ; Decomposition ; Work (physics) ; Process engineering ; Biochemical engineering ; Chemistry ; Physics ; Artificial intelligence ; Engineering ; Thermodynamics Machine Learning in Materials Science ; Advanced Multi-Objective Optimization Algorithms ; Process Optimization and Integration
Authors: Vyshnavi Vennelakanti | Michael G. Taylor | Aditya Nandy | Chenru Duan | Heather J. Kulik
Source: ChemRxiv (preprint, 2023-05-07)
Field: Materials Science — Electronic, Optical and Magnetic Materials

Assessing the Performance of Approximate Density Functional Theory on 95 Experimentally Characterized Fe(II) Spin Crossover Complexes Spin crossover (SCO) complexes, which exhibit changes in spin state in response to external stimuli, have applications in molecular electronics and are challenging materials for computational design. We curate a data set of 95 Fe(II) SCO complexes (SCO-95) from the Cambridge Structural Database that have available low- and high-temperature crystal structures and, in most cases, confirmed experimental spin transition temperatures (T1/2). We study these complexes using density functional theory (DFT) with thirty functionals spanning across multiple rungs of “Jacob’s ladder” to understand the effect of exchange-correlation functional on electronic and Gibbs free energies associated with spin crossover. We specifically assess the effect of varying the Hartree–Fock exchange fraction (aHF) in structures and properties within the B3LYP family of functionals. We identify three best-performing functionals, a modified version of B3LYP (aHF = 0.10), M06-L, and TPSSh, that accurately predict SCO behavior for the majority of the complexes. Contrary to observations from prior studies, double-hybrids with higher aHF values are found to strongly stabilize high-spin states and therefore exhibit poor performance in predicting SCO behavior. Computationally predicted T1/2 values are consistent among the three functionals but show limited correlation to experimentally reported T1/2 values. These failures are attributed to the lack of crystal packing effects and counter-anions in the DFT calculations that would be needed to account for phenomena like hysteresis and two-step SCO behavior. The SCO-95 set thus presents opportunities for method development, both in terms of increasing model complexity and method fidelity. Density functional theory ; Spin crossover ; Crossover ; Hybrid functional ; Spin (aerodynamics) ; Crystal (programming language) ; Spin states ; Hysteresis ; Materials science ; Condensed matter physics ; Chemistry ; Statistical physics ; Computational chemistry ; Thermodynamics ; Physics ; Computer science ; Machine learning Magnetism in coordination complexes ; Electron Spin Resonance Studies ; Metal-Catalyzed Oxygenation Mechanisms
Authors: Komsilp Kotmool | Prutthipong Tsuppayakorn‐aek | Thiti Bovornratanaraks | Thanayut Kaewmaraya | Rachsak Sakdanuphab | Aparporn Sakulkalavek | Rajeev Ahuja | Wei Luo
Source: Research Square (preprint, 2023-12-11)
Field: Materials Science — Materials Chemistry

Strong electron-phonon coupling and predicted high superconducting transition temperature of MXenesrevealed in 2H-Mo2N under biaxial stress Abstract Superconducting Mo-based MXenes have been intensively investigated due to their superior Tc values compared with other MXenes. This work reports the unexpectedly strong electron-phonon coupling (EPC) and the highest Tc record (≈ 38 K) among the MXenes revealed in the 2H-Mo2N under biaxial stress. At first, its excellent mechanical properties are demonstrated with an ideal strength of 37 GPa and elastic modulus of 438 GPa. We found that the nature of covalent bonding between the Natoms contributes to the extraordinary stiffness and elasticity of 2H-Mo2N compared with the 1T counterpart. Subsequently, EPC and corresponding Tc are elucidated upon the dynamically stable strain range. For strain-free 2H-Mo2N, the EPC constant(λ) and Tc are 1.3 and 22.7 K, respectively. This Tc is significantly higher than those of 2H-Mo2C (4.3 K), 1T-Mo2N (16.8 K), and other pristine MXenes. The material exhibits substantial improvement in λ and Tc when subjected to compressive and tensile stresses. The obvious strong EPC with λ over 2.0 occurs at strains of -4%, -2.5%, and 5%, yielding Tc’s of 37.8, 35.4, and 28.9 K, respectively. Our findings suggest that the strain-dependent feature and energy levels of electronic bands play an essential role in enhancing EPC. Moreover, the stronger EPC in Mo2N compared with Mo2C is clarified based on lattice vibrations. Therefore, this work paves a practical approach for designing 2D superconducting materials using tuning atomic recipes and strain-dependent engineering. MXenes ; Materials science ; Superconductivity ; Phonon ; Strain (injury) ; Condensed matter physics ; Young's modulus ; Ultimate tensile strength ; Lattice constant ; MAX phases ; Composite material ; Nanotechnology ; Carbide ; Physics MXene and MAX Phase Materials ; Boron and Carbon Nanomaterials Research ; 2D Materials and Applications
Authors: JSC " | K. D. Praliyev | , Almatycity, Kazakhstan | V. К. Yu | A.E. Malmakova. | Altynay B. Kaldybayeva | Malika Khaiitova
Source: Chemistry and Chemical Technology (article, 2023-01-01)
Field: Chemistry — Organic Chemistry

SYNTHESIS AND LOCAL ANESTHETIC ACTIVITY OF THE COMPLEX OF DIETHYL [(3-(1H-IMIDAZOLE-1-YL)PROPYLAMINO)- (o-FLUOROPHENYL)METHYL]PHOSPHONATE WITH β-CYCLODEXTRIN Құрамына фтор атомы, фосфонат тобы және имидазолопропил фрагменті кіретін α-аминофосфонаттар өзіндік фармацевтикалық әсердің кең спектріне ие гетероциклді фосфорорганикалық химияның маңызды қосылыстарының бірі болып табылады. Потенциалды биологиялық белсенділігі бар жаңа қосылыстар алу мақсатында реакция үш компонентті Кабачник-Фильдстің «one-pot» реакциясы жағдайында жүргізілді. Бастапқы реагент 3-(1Н-имидазол-1-ил)пропан-1-амин бензолды ортада о-фторбензальдегид және диэтилфосфитпен 80оС температурада әрекеттесуі нәтижесінде сәйкес диэтил[(3-(1H-имидазол-1-ил)пропиламино)(о-фторфенил)метил]фосфонатсинтезделінді. Алынған қосылыстың құрамы мен құрылысы жұқа қабатты хроматография (ЖҚХ), элементтік талдау, рефрактометрия, ИҚ және ЯМР спектроскопия әдістерімен дәлелденді.Диэтил[(3-(1H-имидазол-1-ил)пропиламино)(о-фторфенил)метил]-фосфонаттыңβ-циклодекстрин-мен кешені МАВ-262 зертханалық шифрімен жергілікті жансыздандырғыш белсенділікке зерттелінді.Зерттеулер С.Д.Асфендияров атындағы Қазақ ұлттық медициналық университетінің фармакология кафедрасының зертханасында жүргізілді. Инфильтрациялық анестезиядағы жергілікті жансыздандырғыш белсенділігі бойынша зерттеулер Bulbring және Wajda әдісімен еркек жынысты теңіз шошқаларында жүргізілді. Зерттеулер нәтижесінде МАВ-262 уыттылығының біршама аз екендігі анықталды (LD50 = 1235 мг/кг) және оның залалсыздықкөрсеткіші новокаин көрсеткішінен 2,6 есе, ал лидокаин көрсеткішінен 5,4 есе көп. МАВ-262 инфильтрациялық анестезия индексі 20,5±1,55 құрайды. Сонымен қатар, қосылыс 15,0±2,03 мин толық анестезияны тудырса, жалпы әсер ету ұзақтығы 30,7±4,0 мин құрады. Phosphonate ; Imidazole ; Chemistry ; Cyclodextrin ; Anesthetic ; Anesthetic Effect ; Medicinal chemistry ; Stereochemistry ; Organic chemistry ; Anesthesia ; Medicine Synthesis and Reactivity of Sulfur-Containing Compounds ; Phosphorus compounds and reactions ; Organophosphorus compounds synthesis
Authors: Benjamin X. Shi | Wales, David J. | Angelos Michaelides | Chang Woo Myung
Source: arXiv (Cornell University) (preprint, 2023-11-02)
Field: Materials Science — Materials Chemistry

Going for Gold(-Standard): Attaining Coupled Cluster Accuracy in Oxide-Supported Nanoclusters The structure of oxide-supported metal nanoclusters plays an essential role in their sharply enhanced catalytic activity over bulk metals. Simulations provide the atomic-scale resolution needed to understand these systems. However, the sensitive mix of metal-metal and metal-support interactions which govern their structure puts stringent requirements on the method used, requiring going beyond standard density functional theory (DFT). The method of choice is coupled cluster theory [specifically CCSD(T)], but its computational cost has so far prevented applications. In this work, we showcase two approaches to make CCSD(T) accuracy readily achievable in oxide-supported nanoclusters. First, we leverage the SKZCAM protocol to provide the first benchmarks of oxide-supported nanoclusters, revealing that it is specifically metal-metal interactions that are challenging to capture with DFT. Second, we propose a CCSD(T) correction ($Δ$CC) to the metal-metal interaction errors in DFT, reaching comparable accuracy to the SKZCAM protocol at significantly lower cost. This forges a path towards studying larger systems at reliable accuracy, which we highlight by identifying a ground state structure in agreement with experiments for Au$_{20}$ on MgO; a challenging system where DFT models have yielded conflicting predictions. Nanoclusters ; Density functional theory ; Benchmarking ; Benchmark (surveying) ; Cluster (spacecraft) ; Oxide ; Materials science ; Metal ; Range (aeronautics) ; Protocol (science) ; Nanotechnology ; Computer science ; Computational chemistry ; Chemistry ; Metallurgy Nanocluster Synthesis and Applications ; Catalytic Processes in Materials Science ; X-ray Diffraction in Crystallography
Authors: wenxu zhang | Xiaochao Wang
Source: Research Square (preprint, 2023-11-08)
Field: Materials Science — Materials Chemistry

Research activities in the dielectric ceramics: information from data mining in literature Abstract Vast published dielectric ceramics literature is a natural database for big-data analysis, discovering structure-property relationships and property prediction based on experimental conditions. We constructed a data-mining pipeline based on natural language processing (NLP) to extract property information from about 12900 dielectric ceramics articles. The micro-F1 scores for sentence classification, named entities recognition, relation extraction (related), and relation extraction (same) are 0.916, 0.827, 0.909, and 0.9, respectively. We built a dielectric ceramics database containing about 220000 aligned values of properties and normalized about 98000 data. Finally, we demonstrated the distribution of some important properties and the correlation relationships for different properties. We also analyzed the properties distribution for certain dielectric ceramics composites. The development of the dielectric ceramics was outlined. The experimental data enable us to extract the structure-property relationship in the future. Property (philosophy) ; Dielectric ; Pipeline (software) ; Ceramic ; Relation (database) ; Data mining ; Natural language processing ; Computer science ; Materials science ; Artificial intelligence ; Composite material ; Optoelectronics Machine Learning in Materials Science ; Ferroelectric and Negative Capacitance Devices ; X-ray Diffraction in Crystallography
Authors: Maureen Kitheka | Yan Jing | Yan Yao | Puja Goyal
Source: ChemRxiv (preprint, 2023-05-17)
Field: Materials Science — Materials Chemistry

ORGANIC MOLECULAR CRYSTAL STRUCTURE PREDICTION USING THE DENSITY FUNCTIONAL TIGHT BINDING (DFTB) METHOD Over the years, crystal structure prediction (CSP) has thrived as an area of research, spanning various scientific disciplines and having significant applications in industries such as pharmaceuticals and agrochemicals. Within the field of batteries, redox-active organic materials (ROMs) such as quinones have received increased attention as promising electrode materials for rechargeable batteries. However, experimental determination of the crystal structure of intermediate species formed during the discharge/charge cycle can often be challenging. Incomplete X-ray diffraction patterns can also lead to difficulties in crystal structure determination for ROMs used in batteries. Here, we systematically investigate the ability of the third-order density functional tight binding method (DFTB3) in conjunction with the particle swarm optimization (PSO) algorithm, as implemented in the CALYPSO software, to predict the crystal structures of different classes of organic molecules chosen from the X23 data set. We also apply this approach to predict the crystal structures of selected quinones. Our findings emphasize the potential of CALYPSO/DFTB as a promising approach for CSP of different classes of organic molecules, including quinones. Additionally, they establish the foundation for future CSP studies of other organic molecules utilized in rechargeable batteries. Crystal structure prediction ; Crystal (programming language) ; Organic molecules ; Molecule ; Crystal structure ; Tight binding ; Materials science ; Particle swarm optimization ; Computer science ; Chemistry ; Nanotechnology ; Electronic structure ; Computational chemistry ; Algorithm ; Crystallography ; Organic chemistry Machine Learning in Materials Science ; Computational Drug Discovery Methods ; Various Chemistry Research Topics
Authors: V. I. Khvesyuk
Source:  (article, 2023-10-20)
Field: Materials Science — Materials Chemistry

NEW FIELD OF THERMOPHYSICS – THERMOPHYSICS OF NANOSYSTEMS The paper presents important features of new direction of thermophysics, studying heat transfer within distances from nanometers to micrometers. It is shown that this direction requires the development of princeipaly new methods of thermal processes analysis. Heat transfer ; Nanometre ; Field (mathematics) ; Nanotechnology ; Aerospace engineering ; Computer science ; Engineering ; Mechanical engineering ; Materials science ; Physics ; Mechanics Thermal properties of materials ; Carbon Nanotubes in Composites ; Optical properties and cooling technologies in crystalline materials
Authors: Liqiang Hao | Gaorong Wu | Yangyang Wang | Xiaobo Xu | Yafei Ji | Sally Howells | Mike Andrews | Michelle Canning | Emily Cuffin-Munday | Eva Balentova | Susannah Davies | Debora Giovanelli | Helen Lunn | Samuel Oldknow | Kate Tustain | Daphne Houston | Huw Hedges | Jeanne Andres | Jean-Franois Grard | Annie Castonguay | Alexander Cobb | Vera Constantino | Catharine Esterhuysen | Yannick Guari | Suman Jain | Peter Junk | Dai-Wen Pang | Karine Philippot | Akhila Sahoo | Jianji Wang | Gregory Welch | Kazunari Yoshizawa | Odile Eisenstein | Xuntao Zhang | Hualing Tian | Yanhui Zhang | Yanjun Cai | Xiang Yao | Zhi Su | Wan Rong | Rui Dang | Yunfei Chen | Kang Huang | Jiuyang Xia | Bowei Zhang | Jianfei Liu | Meixin Li | Qigao Cao | Junsheng Wu | Hong-Cheng Li | Peng-Cheng Ji | Yang Teng | Hai-Lang Jia | Ming-Yun Guan | Zheng-Yuan Hong | Hai-Ming Liu | Bo Tang | Min Wu
Source: New Journal of Chemistry (article, 2023-01-01)
Field: Chemistry — Inorganic Chemistry

Contents list Permissions Request permissions Contents list New J. Chem., 2023, 47, 9513 DOI: 10.1039/D3NJ90072J This article is licensed under a Creative Commons Attribution 3.0 Unported Licence. You can use material from this article in other publications without requesting further permissions from the RSC, provided that the correct acknowledgement is given. Read more about how to correctly acknowledge RSC content. Chemistry ; Acknowledgement ; Chromatin structure remodeling (RSC) complex ; Attribution ; Library science ; World Wide Web ; Computer security ; Computer science ; Psychology Radioactive element chemistry and processing
Authors: Zakaryaa Zarhri | Outmane Oubram | L. Cisneros Villalobos | V. A. Leon Hernández
Source: Revista Mexicana de Física (article, 2023-07-04)
Field: Materials Science — Electronic, Optical and Magnetic Materials

Spin moment cancelation of high Curie temperature Ir doped ZrO2 gradual atomic change This paper presents the structural, magnetic properties, and spin moment cancelation phenomenon of the zirconium oxide with a gradual change of zirconium for Iridium. The density functional theory (DFT) is shown to be a key feature of magnetic properties of solid materials treatment. It is shown that a small adjustment of the spin moment (less than 6%) is allowed. The Zr1-xIrxO2 crystal structure deformation leads to a magnetic compensation that occurs at x=0.06. Spin and orbital moments behaviors are discussed. The stability of the alloy compounds is confirmed by energy calculations. The material presents ferromagnetic stability and an indirect exchange coupling with a hybridization effect that permitted the evolution from a non-magnetic to a host material with magnetic properties. The Ir orbitals are set at the Fermi level and are spin polarized which indicates a half metallic behavior then makes the material a good candidate for spintronics’ applications. Condensed matter physics ; Spintronics ; Magnetic moment ; Materials science ; Curie temperature ; Density functional theory ; Ferromagnetism ; Spin polarization ; Spin magnetic moment ; Atomic orbital ; Fermi level ; Physics ; Electron ; Chemistry ; Computational chemistry Heusler alloys: electronic and magnetic properties ; Catalytic Processes in Materials Science ; Magnetic and transport properties of perovskites and related materials