A new program, PHI, with the ability to calculate the magnetic properties of large spin systems and complex orbitally degenerate systems, such as clusters of d-block and f-block ions, is presented. The program can intuitively fit experimental data from multiple sources, such as magnetic and spectroscopic data, simultaneously. PHI is extensively parallelized and can operate under the symmetric multiprocessing, single process multiple data, or GPU paradigms using a threaded, MPI or GPU model, respectively. For a given problem PHI is been shown to be almost 12 times faster than the well-known program MAGPACK, limited only by available hardware.
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http://dx.doi.org/10.1002/jcc.23234 | DOI Listing |
Plants (Basel)
January 2025
Maize Research Institute Zemun Polje, Slobodana Bajića 1, 11185 Belgrade, Serbia.
Driven by the growing demands for plant-based protein in Europe and attempts of soybean breeding programs to improve the productivity of created varieties, this study aimed to enhance genetic resource utilization efficiency by providing information relevant to well-focused breeding targets. A set of 90 accessions was subjected to a comprehensive assessment of genetic diversity in a soybean working collection using three marker types: morphological descriptors, agronomic traits, and SSRs. Genotype grouping patterns varied among the markers, displaying the best congruence with pedigree data and maturity for SSRs and agronomic traits, respectively.
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January 2025
School of Chemistry and Chemical Engineering, Shandong University, Jinan 250100, China.
Developing a new type of circularly polarized luminescent active small organic molecule that combines high fluorescence quantum yield and luminescence dissymmetric factor in both solution and solid state is highly challenging but promising. In this context, we designed and synthesized a unique triarylborane-based [2.2]paracyclophane derivative, , in which an electron-accepting [(2-dimesitylboryl)phenyl]ethynyl group and an electron-donating -diphenylamino group are introduced into two different benzene rings of [2.
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January 2025
Leicester School of Pharmacy, De Montfort University, The Gateway, Leicester LE1 9BH, UK.
Photothermal reactions, involving both photochemical and thermal reaction steps, are the most abundant sequences in photochemistry. The derivation of their rate laws is standardized, but the integration of these rate laws has not yet been achieved. Indeed, the field still lacks integrated rate laws for the description of these reactions' behavior and/or identification of their reaction order.
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January 2025
Instituto de Síntesis Química y Catálisis Homogénea, ISQCH (CSIC-Universidad de Zaragoza), Pedro Cerbuna 12, 50009 Zaragoza, Spain.
Orthopalladated derivatives from substituted phenylglycines [Pd(μ-Cl)(CHRC(R)(R)N(R)] () react with halogenating reagents (PhICl, Br, I) () to give the corresponding o-halogenated amino acids CH(X)RC(R)(R)N(R) (). The reaction is general and tolerates a variety of functional groups (R to R) at the aryl ring, the Cα, and the N atom. On the other hand, the reaction of [Pd(μ-Cl)(CHRC(R)(R)N(R)] () with PhI(OAc) in the presence of a variety of alcohols ROH () gives the o-alkoxylated phenylglycines CH(OR)RC(R)(R)N(R) (), also as a general process.
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January 2025
Department of Civil Engineering, Laval University, Québec City, QC G1V 0A6, Canada.
Despite decades of extensive studies, the mechanism of concrete creep remains a subject of debate, mainly due to the complex nature of cement microstructure. This complexity is further amplified by the interplay between water and the cement microstructure. The present study aimed to better understand the creep mechanism through creep tests on microprisms of cement paste at hygral equilibrium.
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