jablonkagroup/rise_ai_scientists huggingface dataset:
Authors: Anna Hartmann | Vanessa Winde | Z. Wu | Hyunok Choi | Zoë Hudson | T Gçrlich | Peter Coburger | Erica Yang | J. R. Goicoechea | Hansjörg Grützmacher | Caroline Müller | Mariya Ivanova | Roland Peters | Michael Müller | Stefan Haas | M. Seidler | Gerd Mutschke | Kerstin Eckert | P Rçse | Susan Calnan | Rory Bagacki | Rutger Schlatmann | Cedric Grosselindemann | L.-A Schäfer | Norbert H. Menzler | A. Weber | Roel van de Krol | Feng Liang | Fatwa F. Abdi | Stefan Brendelberger | Norbert Neumann | Johannes Grobbel | Martin Roeb | Christian Sattler | Ignacio Durán | Bernard Dietrich | M Hofberger | Leonid Stoppel | Neele Uhlenbruck | Thomas Wetzel | D. Rauner | Ante Hećimović | U. Fantz | Nadiia Kulyk | J. Harting | Olivier Guillon | Qiang Hu | S Chen | Thomas Wågberg | H. Zhou | Shuang Li | Y Li | Y. H. Tan | Weijuan Hu | Yi Ding | Xiaodong Han | M. M. Pett | V Schorlemer | Thomas Heine | L Fischçder | U Elling | S. N. Moorthy | H. Wayne Lambert | Nithya Mohan | Thomas Schwarzlose | Werner M. Nau | Jaesang Cha | Mun Sek Kim | Jihwan Park | Peng Hou | Yue Tian | Y. H. Xie | Fangchen Du | G Chen | Aleksandra Vojvodić | Wu Jian | Xiaoli Meng | Chunjie Liu | Bin Qian | T Xiao | Chen Lv | Jie Luo | Jinfeng Bao | Y Pan | Dawid Pakulski | A Gorczyn ́ski | D Brykczyn ́ska | Verónica Montes‐García | Włodzimierz Czepa | Iwona Janica | Michał Bielejewski | Maciej Kubicki | Violetta Patroniak | Paolo Samorı́ | Arkadiusz Ciesielski | Weiping Zhao | K Wang | Xuegong Fan | Renhai Feng | Xun Xu
Source: Angewandte Chemie International Edition (article, 2023-08-01)
Field: Materials Science — Materials Chemistry

Graphical Abstract: Angew. Chem. Int. Ed. 32/2023 In their Research Article (e202303290), Yong Ding, Xinbao Han et al. report the synthesis of aseries of cobalt(II)-containing polyoxometalate-based catalysts and their application to photocatalytic water oxidation. Polyoxometalate ; Cobalt ; INT ; Photocatalysis ; Catalysis ; Chemistry ; Nanotechnology ; Materials science ; Computer science ; Inorganic chemistry ; Biochemistry ; Operating system Polyoxometalates: Synthesis and Applications ; Metal-Organic Frameworks: Synthesis and Applications ; Radical Photochemical Reactions
Authors: Jawad Alzeer
Source: American Journal of Medicinal Chemistry (article, 2023-09-11)
Field: Chemistry — Organic Chemistry

Exploring the Dynamics of Nucleophilic Substitution Reactions: Understanding the Role of Entropy and Potential Energy in SN1 and SN2 Pathways The fundamental interplay between potential energy and entropy is a key facet of chemical reactions. Potential energy signifies stored energy in a chemical system, while entropy quantifies disorder. Understanding this connection is pivotal for comprehending reaction dynamics. This manuscript delves into the intricate relationship between potential energy and entropy, investigating their influence on chemical reactions. Potential energy arises from atomic and molecular positions, while entropy reflects molecular arrangement randomness. The equilibrium of these factors impacts reaction feasibility and kinetics. Through analysis, we explore how nucleophilic substitution reactions, essential for organic synthesis, showcase the potential energy-entropy interplay. Excessive potential energy with low entropy and excessive entropy both impede reactions. Favorable alignment of potential energy and entropy promotes reactions, yielding diverse energy states. Understanding potential energy and entropy interaction provides insights into reaction feasibility, rate, and control. This enriches foundational chemistry comprehension, facilitating efficient, predictable reaction design. SN2 reaction ; Chemistry ; Entropy (arrow of time) ; Randomness ; Potential energy ; Chemical reaction ; Nucleophilic substitution ; Reaction dynamics ; Statistical physics ; Computational chemistry ; Thermodynamics ; Physics ; Molecule ; Stereochemistry ; Mathematics ; Classical mechanics ; Organic chemistry Chemical Reaction Mechanisms ; Computational Drug Discovery Methods ; Organic Chemistry Cycloaddition Reactions
Authors: Kandukuri Usha Rani Kandukuri | G. Sharma | Shalini Saxena | Lalitha Guruprasad | D. Annapurna Padmavathi
Source: Indian Journal of Biochemistry and Biophysics (article, 2023-01-01)
Field: Chemistry — Organic Chemistry

Synthesis, DFT and Molecular docking study of novel bis 1,2,3-triazole derivatives of 2-hydroxyquinoline-4-carboxylate as antimicrobial agents A series of novel bis 1,2,3-triazole derivatives of 2-Hydroxyquinoline-4-carboxylate, exhibiting diverse molecular structures were synthesized through a click reaction, incorporating a combination of 1,2,3-triazole moieties and quinoline nucleus. In vitro biological studies were conducted to evaluate their antitubercular, antibacterial and antifungal activities. To explore the behavioural and selective properties of the synthesized molecules, experimental analysis was complemented with computational methods. Density functional theory (DFT) calculations were performed to examine electronic and structural parameters, while molecular docking studies were conducted to gain insight into the structural basis of activity against MTB InhA inhibitors, DNA gyrase B protein of Staphylococcus aureus (a Gram positive bacterium) and DHFR of Candida albicans fungi. Theoretical calculations were consistent with the observed antibacterial and antifungal activity in the experimental data. Chemistry ; Docking (animal) ; Quinoline ; Combinatorial chemistry ; Carboxylate ; Candida albicans ; Antibacterial activity ; Antimicrobial ; Stereochemistry ; Triazole ; Click chemistry ; Molecule ; AutoDock ; Molecular model ; Density functional theory ; Computational chemistry ; Organic chemistry ; In silico ; Biochemistry ; Bacteria ; Biology ; Microbiology Click Chemistry and Applications ; Synthesis and biological activity ; Synthesis and Biological Evaluation
Authors: Ru Xiao | Hanrui Yao | Haorui Lu | Bowen Yuan | Zhifeng Li
Source: Research Square (preprint, 2023-05-15)
Field: Chemistry — Spectroscopy

A New Ab Initio Algorithm for Structure Prediction of Peptides, Theory, Software and Database Computer science ; Ab initio ; Software ; Algorithm ; Data mining ; Protein structure prediction ; Block (permutation group theory) ; Theoretical computer science ; Protein structure ; Mathematics ; Chemistry ; Physics ; Quantum mechanics ; Programming language Advanced Proteomics Techniques and Applications ; Machine Learning in Bioinformatics ; Chemical Synthesis and Analysis
Authors: Dipak S More | Pushpendra Kumar Sharma | Neelu Jain
Source: INTERANTIONAL JOURNAL OF SCIENTIFIC RESEARCH IN ENGINEERING AND MANAGEMENT (article, 2023-12-30)
Field: Chemistry — Organic Chemistry

Green Innovative Synthesis of Chlorofluoroarenes from Nitrohaloarenes A new series of Haloarenes is synthesized by the de-nitrochlorination of difluoronitrobenze with dichlorobenzene as solvent without presence of catalyst. The synthesized compounds have been characterized by boiling point, elemental analysis, MS, one-dimensional NMR (1H &amp; 13C) spectroscopic data. -------------------------------------------------------------------------------------------------------------------------------------------------------- Keywords: Nitrofluoroarenes, De-nitrochloroination, NMR, Mass Spectroscopy etc. Elemental analysis ; Boiling point ; Catalysis ; Solvent ; Dichlorobenzene ; Mass spectrometry ; Chemistry ; Organic chemistry ; Nuclear chemistry ; Chromatography Nanomaterials for catalytic reactions ; Synthesis and Biological Evaluation ; Chemical Synthesis and Reactions
Authors: Nico Yannik Merkt
Source: arXiv (Cornell University) (preprint, 2023-12-09)
Field: Materials Science — Electronic, Optical and Magnetic Materials

Bachelorthesis: Calculation of the magnetic properties of quarternary ThMn$_{12}$-type compounds with Zr as a substitution for Nd This research aims to identify an alternative solution for the Nd$_2$Fe$_{14}$B magnet in light of the scarcity of rare earth (RE) resources. The investigation uses density functional theory (DFT) calculations to assess the effect of partial substitution of Nd with the transition metal (TM) Zr within the ThMn$_{12}$ structure, focusing specifically on the (Zr$_{0.5}$Nd$_{0.5}$)Fe$_{11}$Ti compound. In order to gain a comprehensive understanding, an investigation of intrinsic and magnetic properties, including saturation magnetisation ($M_S$), Curie temperature ($T_C$) and magnetic anisotropy energy (MAE), is carried out on binary to quinary compounds RFe$_{11-y}$Ti$_{y}$ (R: Nd, Zr and Zr$_{0.5}$Nd$_{0.5}$, y: $0 \leq y \leq 1$) and (Zr$_{0.5}$Nd$_{0.5}$)Fe$_{10}$CoTi. The substitution of Ti at different concentrations for thermodynamic stabilisation is studied in ternary and quaternary compounds RFe$_{12-y}$Ti$_y$ ($0 \leq y \leq 1$). In addition, the influence of Co on phase stability and intrinsic magnetic properties is studied in the quinary compound (Zr$_{0.5}$Nd$_{0.5}$)Fe$_{10}$CoTi. Special attention is given to the treatment of the 4$f$-electrons of Nd and their interaction with the 3$d$-electrons. Theoretical results are compared with available experimental data, although the limited availability of data, especially for Zr-containing compounds, limits the scope of such comparisons. Based on the literature and the calculations of binary and ternary compounds, the calculations of quaternary and quinary compounds are encouraged. Promising magnetic properties of an Nd-lean quaternary compound suitable for engineering applications have been identified. Quinary ; Ternary operation ; Materials science ; Curie temperature ; Density functional theory ; Crystallography ; Type (biology) ; Thermodynamics ; Condensed matter physics ; Metallurgy ; Chemistry ; Computational chemistry ; Ferromagnetism ; Physics Magnetic Properties of Alloys ; Rare-earth and actinide compounds ; Hydrogen Storage and Materials
Authors: Manal Abed Mohammed
Source: Baghdad Science Journal (article, 2023-01-01)
Field: Chemistry — Organic Chemistry

Quantum Theory of Atom in Molecules Investigation Trinuclear Ruthenium: DFT Approach “[µ3-2، 5-dioxyocyclohexylidene) -bis ((2-hydrido) -nonacarbonyl-triruthenium]” الدراسات الطوبولوجية لـمركب باستخدام نظرية QTAIM (نظرية الكم للذرات في الجزيئات) تم تشخيص المركب ضمن مستوى DFT حيث تتفق المتغيرات الطوبولوجية المقدرة مع الدراسات السابقة للمعقدات المعدنية الانتقالية المماثلة حيث أظهرت الدراسة لمكون الجسر الأساسي Ru3H2 وجود النقاط الحرجة للرابطة بين الذرات Ru(1), Ru(2),Ru(3) ونتيجة لتلك الدراسة تم حساب مؤشر عدم التمركز لها الترابط الكيميائي الخاص بمركز المعقد حيث وجد ان نوع الترابط هو 5C-5e . Ruthenium ; Atom (system on chip) ; Molecule ; Atoms in molecules ; Chemistry ; Quantum ; Density functional theory ; Crystallography ; Computational chemistry ; Quantum mechanics ; Physics ; Computer science ; Organic chemistry ; Catalysis Inorganic and Organometallic Chemistry ; Advanced Physical and Chemical Molecular Interactions ; Advanced Chemical Physics Studies
Authors: A.W. Carruthers | Hamed Shahmir | M. Rigby | Amy S. Gandy | E.J. Pickering
Source: Journal of Physics Energy (article, 2023-03-13)
Field: Materials Science — Materials Chemistry

Using concentration gradients to examine the effects of Al, Ga and Sn additions on the low-activation VCrMnFe system Abstract A critical design criterion for future fusion reactor components is low activation. The equiatomic multi-principal element alloy VCrMnFe is comprised solely of low activation elements and forms a single-phase solid solution at temperatures over 1000 °C. However, at lower temperatures it forms detrimental sigma phase. In this work, compositional gradients of Ga, Sn or Al were induced in VCrMnFe using only a furnace to investigate their effect on intermetallic formation. By examining how the microstructure changed across a region with varying composition, phase stability limits could be assessed. For example, all three elements were found to prevent sigma phase from forming within the alloy when they were present at relatively low concentrations (2–5 at%). Al was found to be the most promising addition (in terms of not causing embrittlement), and the approach used enabled the characterisation of the VCrMnFe–Al pseudo binary phase diagram up to 50 at% Al after heat treatment of 800 °C/240 h followed by ageing at 600 °C/240 h, with numerous ordered phases found using electron diffraction. The level of Al addition required to suppress the sigma phase has been identified more precisely, which will be useful for future alloy development work. Intermetallic ; Alloy ; Embrittlement ; Materials science ; Microstructure ; Phase (matter) ; Phase diagram ; Work (physics) ; Fusion ; Titanium aluminide ; Metallurgy ; Solid solution ; Thermodynamics ; Chemistry ; Physics Nuclear Materials and Properties ; Fusion materials and technologies ; High Temperature Alloys and Creep
Authors: H. Srinivasan | V. K. Sharma | V. G. Sakai | S. Mitra
Source: arXiv (Cornell University) (preprint, 2023-03-14)
Field: Materials Science — Materials Chemistry

Nature of Sub-diffusion Crossover in Molecular and Polymeric Glass-Formers A crossover from a non-Gaussian to Gaussian sub-diffusion has been observed ubiquitously in various polymeric/molecular glass-formers. We have developed a framework which generalizes the fractional Brownian motion (fBm) model to incorporate non-Gaussian features by introducing a jump kernel. We illustrate that the non-Gaussian fBm (nGfBm) model accurately characterizes the sub-diffusion crossover. From the solutions of the nGfBm model, we gain insights into the nature of van-Hove self-correlation in non-Gaussian subdiffusive regime, which are found to exhibit exponential tails, providing first such experimental evidence in molecular and polymeric glass-formers. The results of the model are substantiated using incoherent quasielastic neutron scattering on glass-forming deep eutectic solvents. Crossover ; Gaussian ; Statistical physics ; Diffusion ; Neutron scattering ; Exponential function ; Jump diffusion ; Brownian motion ; Quasielastic neutron scattering ; Jump ; Gaussian network model ; Kernel (algebra) ; Gaussian process ; Glass transition ; Physics ; Chemical physics ; Materials science ; Thermodynamics ; Scattering ; Polymer ; Optics ; Mathematics ; Small-angle neutron scattering ; Quantum mechanics ; Nuclear magnetic resonance ; Computer science ; Mathematical analysis ; Combinatorics ; Machine learning Material Dynamics and Properties ; Theoretical and Computational Physics ; Spectroscopy and Quantum Chemical Studies
Authors: Himanshu Joshi | Mateusz Wlazło | Harshan Reddy Gopidi | Oleksandr I. Malyi
Source: arXiv (Cornell University) (preprint, 2023-11-08)
Field: Materials Science — Electronic, Optical and Magnetic Materials

Temperature-induced suppression of structural disproportionation in paramagnetic quantum materials With the development of electronic structure theory, a new class of materials - quantum ones has been recognized by the community. Traditionally, it has been believed that the properties of such compounds cannot be described within the framework of modern density functional theory, and indeed, more advanced post-mean-field theory methods are needed. Motivated by this, herein, we develop a fundamental understanding of such complex materials using the example of paramagnetic YNiO3, which is experimentally known to exhibit metal-to-insulator phase transition. We show that this material has a temperature-dependent distribution of local structural and spin motifs. Thus, while at low temperatures, YNiO3 has distinct structural disproportionation with the formation of large and small octahedra, as the temperature increases, this disproportionation is suppressed. We also explain the paramagnetic monoclinic to paramagnetic orthorhombic phase transition within the double-well to single-well energy profile, predicting the variation of the corresponding energy profile as a function of octahedral size distribution. In this way, we demonstrate a fundamental understanding of structural phase transitions in quantum materials, giving insight into how it can be used for different applications and what minimum level of theory is needed to describe such types of complex materials correctly. Disproportionation ; Paramagnetism ; Condensed matter physics ; Orthorhombic crystal system ; Monoclinic crystal system ; Phase transition ; Materials science ; Quantum ; Density functional theory ; Chemical physics ; Crystallography ; Chemistry ; Physics ; Crystal structure ; Computational chemistry ; Quantum mechanics Magnetic and transport properties of perovskites and related materials ; Advanced Condensed Matter Physics ; Multiferroics and related materials
Authors: Zherui Han | Zixin Xiong | William T. Riffe | Hunter B. Schonfeld | Mauricio Segovia | Jiawei Song | Haiyan Wang | Xianfan Xu | Patrick E. Hopkins | Amy Marconnet | Xiulin Ruan
Source: arXiv (Cornell University) (preprint, 2023-05-18)
Field: Materials Science — Materials Chemistry

Predictions and Measurements of Thermal Conductivity of Ceramic Materials at High Temperature The lattice thermal conductivity ($κ$) of two ceramic materials, cerium dioxide (CeO$_2$) and magnesium oxide (MgO), is computed up to 1500 K using first principles and the phonon Boltzmann Transport Equation (PBTE) and compared to time-domain thermoreflectance (TDTR) measurements up to 800 K. Phonon renormalization and the four-phonon effect, along with high temperature thermal expansion, are integrated in our \textit{ab initio} molecular dynamics (AIMD) calculations. This is done by first relaxing structures and then fitting to a set of effective force constants employed in a temperature-dependent effective potential (TDEP) method. Both three-phonon and four-phonon scattering rates are computed based on these effective force constants. Our calculated thermal conductivities from the PBTE solver agree well with literature and our TDTR measurements. Other predicted thermal properties including thermal expansion, frequency shift, and phonon linewidth also compare well with available experimental data. Our results show that high temperature softens phonon frequency and reduces four-phonon scattering strength in both ceramics. Compared to MgO, we find that CeO$_2$ has weaker four-phonon effect and renormalization greatly reduces its four-phonon scattering rates. Phonon ; Thermal conductivity ; Condensed matter physics ; Phonon scattering ; Materials science ; Scattering ; Thermal expansion ; Ceramic ; Boltzmann equation ; Thermodynamics ; Physics ; Optics ; Composite material Thermal properties of materials ; High-pressure geophysics and materials ; Thermal Expansion and Ionic Conductivity
Authors: Silpa Mariya | Jeremy J. Barr | P. Sunthar | J. Ravi Prakash
Source: arXiv (Cornell University) (preprint, 2023-09-08)
Field: Materials Science — Polymers and Plastics

Universal scaling of the diffusivity of dendrimers in a semidilute solution of linear polymers The static and dynamic properties of dendrimers in semidilute solutions of linear chains of comparable size are investigated using Brownian dynamics simulations. The radius of gyration and diffusivity of a wide variety of low generation dendrimers and linear chains in solution follow universal scaling laws independent of their topology. Analysis of the shape functions and internal density of dendrimers shows that they are more spherical than linear chains and have a dense core. At intermediate times, dendrimers become subdiffusive, with an exponent higher than that previously reported for nanoparticles in semidilute polymer solutions. The long-time diffusivity of dendrimers does not follow theoretical predictions for nanoparticles. We propose a new scaling law for the long-time diffusion coefficients of dendrimers which accounts for the fact that, unlike nanoparticles, dendrimers shrink with an increase in background solution concentration. Analysis of the properties of a special case of a higher functionality dendrimer shows a transition from polymer-like to nanoparticle-like behaviour. Dendrimer ; Radius of gyration ; Thermal diffusivity ; Scaling ; Hydrodynamic radius ; Polymer ; Chemical physics ; Nanoparticle ; Diffusion ; Linear polymer ; Exponent ; Materials science ; Brownian motion ; Statistical physics ; Brownian dynamics ; Thermodynamics ; Chemistry ; Nanotechnology ; Polymer chemistry ; Physics ; Dynamic light scattering ; Mathematics ; Composite material Dendrimers and Hyperbranched Polymers ; Microplastics and Plastic Pollution ; Advanced Polymer Synthesis and Characterization
Authors: Kelechi O. Uleanya | Sam Furfari | Leonie C. Jones | Kgato P. Selwe | Amelia B. Milner | Caroline E. H. Dessent
Source: ChemRxiv (preprint, 2023-03-22)
Field: Chemistry — Physical and Theoretical Chemistry

A Resource to Support Decolonization of the Undergraduate Chemistry Curriculum In our taught chemistry curricula, the majority of individuals who are used to illustrate historical aspects of chemistry topics are white western chemists. Decolonizing the undergraduate chemistry curricula is increasingly recognized as an important step towards developing a more inclusive higher-education environment for students from minoritized ethnic backgrounds. Here, we provide the first openly accessible resource that can be used to decolonize an undergraduate chemistry course. In particular, the resource provides examples of both individual scientists and groups that can be used to illustrate chemistry teaching, and hence provide role model examples of scientists from different cultures. The resource presented provides a significant body of examples for chemistry lecturers to use as they begin working towards decolonizing their curricula. Curriculum ; Resource (disambiguation) ; Chemistry ; Chemistry education ; Ethnic group ; Engineering ethics ; Decolonization ; Mathematics education ; Pedagogy ; Sociology ; Computer science ; Engineering ; Political science ; Psychology ; Anthropology Various Chemistry Research Topics ; Innovative Teaching Methods
Authors: Youping Chen
Source: arXiv (Cornell University) (preprint, 2023-08-20)
Field: Materials Science — Materials Chemistry

Unifying temperature definition in atomistic and field representations of conservation laws This work presents a formalism to derive field quantities and conservation laws from the atomistic using the theory of distributions as the mathematical tool. By defining temperature as a derived quantity as that in molecular kinetic theory and atomistic simulations, a field representation of the conservation law of linear momentum is derived and expressed in terms of temperature field, leading to a unified atomistic and continuum description of temperature and a new conservation equation of linear momentum that, supplemented by an interatomic potential, completely governs thermal and mechanical processes across scales from the atomic to the continuum. The conservation equation can be used to solve atomistic trajectories for systems at finite temperatures, as well as the evolution of field quantities in space and time, with atomic or multiscale resolution. Four sets of numerical examples are presented to demonstrate the efficacy of the formulation in capturing the effect of temperature or thermal fluctuations, including phonon density of states, thermally activated dislocation motion, dislocation formation during epitaxial processes, and attenuation of longitudinal acoustic waves as a result of their interaction with thermal phonons. Conservation law ; Phonon ; Physics ; Statistical physics ; Classical mechanics ; Thermal ; Field (mathematics) ; Formalism (music) ; Momentum (technical analysis) ; Quantum mechanics ; Mathematics ; Thermodynamics Thermal properties of materials ; Advanced ceramic materials synthesis ; Boron and Carbon Nanomaterials Research