mathematica computer algebra software (Wolfram Research)
90
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Wolfram Research
mathematica computer algebra software
Mathematica Computer Algebra Software, supplied by Wolfram Research, used in various techniques. Bioz Stars score: 90/100, based on 1 PubMed citations. ZERO BIAS - scores, article reviews, protocol conditions and more
https://www.bioz.com/product/mathematica+computer+algebra+software/computer+software+mathematica/pm39937136-639-10-14
Average 90 stars, based on 1 article reviews
Mathematica Computer Algebra Software, supplied by Wolfram Research, used in various techniques. Bioz Stars score: 90/100, based on 1 PubMed citations. ZERO BIAS - scores, article reviews, protocol conditions and more
https://www.bioz.com/product/mathematica+computer+algebra+software/computer+software+mathematica/pm39937136-639-10-14
Average 90 stars, based on 1 article reviews
mathematica computer algebra software - by Bioz Stars,
2026-09
90/100 stars
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Software:Article Title: Synthesis and Characterization of Solvated and Base-Free Cerium(III) Mixed-Sandwich Complexes. Article Snippet: A series of solvated complexes: [(C8H8)Ln(C5Me4R)(DME)] Ln = La, R = −Me; (La-2) Ln = Ce, R = −Me, −SiMe3, −H; (Ce-2, Ce-3, Ce-4), [(dbCOT)Ln(C5Me5)(DME)] (Ln-6), (dbCOT2− = dibenzocyclooctadienide; Ln = Ce, La), [(dbCOT)Ce(C5Me4H)(DME)] (Ce-7) and [(hdcCOT)Ce(C5Me5)(DME)] (Ce-8) (hdcCOT2− = hexahydrodicyclopentacyclooctatetraenide) and base-free mixed-sandwich complexes [(C8H8)Ce(C5Me5)] (Ce9), [(C8H8)Ce(C5Me4H) (Ce-10) and [(hdcCOT)Ce(C5Me5)] (Ce-11) of the early lanthanide metals cerium and lanthanum comprising variable cyclopentadienide (Cp−) and cyclooctatetraenide (COT2−) ligands is described.. To evaluate the effect of cyclopentadienide and cyclooctatetraenide ligands on the characteristics of these complexes, their solid-state structural, electrochemical, and photophysical properties were studied and accompanied by theoretical calculations.. To further evaluate the effect of ligands on the topology of the complexes and the reducing properties of the complexes, syntheses of several base-free congeners were pursued, which led to isolation of the first base-free monomeric and polymeric Ce(III) mixed-sandwich compounds. Article Title: Strategies to Calculate Fukui Functions and Applications to Radicals with SOMO-HOMO Inversion. Article Snippet: This work explores an efficient and numerically accurate procedure to obtain the Fukui function from fractional orbital occupation calculations.. The energyand densitylinearity conditions are investigated in the context of using optimally tuned range-separated hybrid functionals for the calculation of the Fukui function.. The methodology is then used to study the reactivity of organic radicals exhibiting energetic inversion between the singly occupied molecular orbital (SOMO) and the highest occupied molecular orbital (HOMO), that is, SOMO−HOMO inversion (SHI). Article Title: Triplet-Singlet Emission of d-Block Metal Complexes Characterized by Spin-Orbit Natural Transition Orbitals. Article Snippet: .. [48] Article Title: Density Functional Response Calculations of Dispersion Coefficients C 6 and C 9 of Closed- and Open-Shell Systems. Article Snippet: Dipole polarizabilities and C6 and C9 dispersion coefficients are computed for closedand open-shell atoms and molecules, using dynamic (time-dependent) density functional (TD-DFT) linear response theory as implemented in the response module of the NWChem quantum chemistry package.. The response module is capable of accurate calculations of these properties, based on spin-restricted and spin-unrestricted formalisms.. The calculated static polarizabilities and dispersion coefficients are compared to available experimental and other theoretical data. |