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Zeitschriftenartikel zum Thema „Reaction rules“

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Veröffentlicht am 25. Mai 2024

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1

ZHDANOV, VLADIMIR P. „BORESKOV–HORIUTI–ENOMOTO RULES FOR REVERSIBLE HETEROGENEOUS CATALYTIC REACTIONS“. Surface Review and Letters 14, Nr. 03 (Juni 2007): 419–24. http://dx.doi.org/10.1142/s0218625x0700958x.

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In the middle of the previous century, G. K. Boreskov, and J. Horiuti and S. Enomoto independently showed that for reversible reactions, running via a one-route mechanism with a rate-limiting step, there exist general relationships between the reaction rates in the forward and backward directions and also between the corresponding apparent activation energies and reaction heat. Their treatments are formally applicable to gas- and liquid-phase reactions and also to heterogeneous catalytic reactions (HCR) occurring in an ideal overlayer adsorbed on a uniform surface. In reality, HCR often run on heterogeneous surfaces, and the HCR kinetics are complicated by adsorbate–adsorbate lateral interactions. I explicitly demonstrate that in such situations the Boreskov–Horiuti–Enomoto rules are applicable as well.

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2

Rodger, Alison, und Pieter E. Schipper. „Symmetry selection rules for reaction mechanisms“. Chemical Physics 107, Nr. 2-3 (September 1986): 329–42. http://dx.doi.org/10.1016/0301-0104(86)85011-x.

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3

Fuji, Taiki, Shiori Nakazawa und Kiyoto Ito. „Feasible-metabolic-pathway-exploration technique using chemical latent space“. Bioinformatics 36, Supplement_2 (Dezember 2020): i770—i778. http://dx.doi.org/10.1093/bioinformatics/btaa809.

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Abstract Motivation Exploring metabolic pathways is one of the key techniques for developing highly productive microbes for the bioproduction of chemical compounds. To explore feasible pathways, not only examining a combination of well-known enzymatic reactions but also finding potential enzymatic reactions that can catalyze the desired structural changes are necessary. To achieve this, most conventional techniques use manually predefined-reaction rules, however, they cannot sufficiently find potential reactions because the conventional rules cannot comprehensively express structural changes before and after enzymatic reactions. Evaluating the feasibility of the explored pathways is another challenge because there is no way to validate the reaction possibility of unknown enzymatic reactions by these rules. Therefore, a technique for comprehensively capturing the structural changes in enzymatic reactions and a technique for evaluating the pathway feasibility are still necessary to explore feasible metabolic pathways. Results We developed a feasible-pathway-exploration technique using chemical latent space obtained from a deep generative model for compound structures. With this technique, an enzymatic reaction is regarded as a difference vector between the main substrate and the main product in chemical latent space acquired from the generative model. Features of the enzymatic reaction are embedded into the fixed-dimensional vector, and it is possible to express structural changes of enzymatic reactions comprehensively. The technique also involves differential-evolution-based reaction selection to design feasible candidate pathways and pathway scoring using neural-network-based reaction-possibility prediction. The proposed technique was applied to the non-registered pathways relevant to the production of 2-butanone, and successfully explored feasible pathways that include such reactions.

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Liu, Shuqin, Xican Li, Ban Chen, Xiaojian Ouyang, Yulu Xie und Dongfeng Chen. „Phytophenol Dimerization Reaction: From Basic Rules to Diastereoselectivity and Beyond“. Molecules 27, Nr. 15 (28.07.2022): 4842. http://dx.doi.org/10.3390/molecules27154842.

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Phytophenol dimerization, which is a radical-mediated coupling reaction, plays a critical role in many fields, including lignin biosynthesis. To understand the reaction, 2,2-diphenyl-1-picrylhydrazyl radical was used to initiate a series of phytophenol dimerization reactions in methanol. The products were identified using ultra-performance liquid chromatography coupled with electrospray ionization quadrupole time-of-flight tandem mass spectrometry (UHPLC-ESI-Q-TOF-MS/MS) analysis in situ. The identified products mainly included biphenols, magnolol, honokiol, gingerol 6,6′-dimers, 3,6-dimethoxylcatechol β,β′ dimer, euphorbetin, bis-eugenol, dehydrodiisoeugenol, trans-ε-viniferin, (+) pinoresinol, and (−) pinoresinol. Structure–function relationship analysis allowed four basic rules to be defined: meta-excluded, C–C bonding domination, ortho-diOH co-activation, and exocyclic C=C involvement. The exocyclic C=C involvement, however, required conjugation with the phenolic core and the para-site of the -OH group, to yield a furan-fused dimer with two chiral centers. Computational chemistry indicated that the entire process was completed via a radical coupling reaction and an intramolecular conjugate addition reaction. Similar results were also found for the horseradish peroxidase (HRP)-catalyzed coniferyl alcohol dimerization, which produced (+) and (−) pinoresinols (but no (−) epipinoresinol), suggesting that the HRP-catalyzed process was essentially an exocyclic C=C-involved phytophenol dimerization reaction. The reaction was highly diastereoselective. This was attributed to the intramolecular reaction, which prohibited Re-attack. The four basic rules and diastereoselectivity can explain and even predict the main products in various chemical and biological events, especially oxidase-catalyzed lignin cyclization.

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Yang, Kun, Zemin Tian, Jinghua Li und Yingwen Yan. „Theoretical Investigation of Rate Rules for H-Intermigration Reactions for Cyclic Alkylperoxy Radicals“. Energies 16, Nr. 6 (21.03.2023): 2881. http://dx.doi.org/10.3390/en16062881.

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As a starting channel, the H-intermigration reaction of alkylperoxy radicals (ROO radicals) that yields hydroperoxyl alkyl radicals (QOOH radicals) determines the low-temperature chemistry of alkanes. In this work, this type of reaction was investigated for typical cyclic alkanes, which are important fuel components and soot precursors, using theoretical ab initio methods. First, all the molecular geometries and vibrational frequencies were computed using the density functional theory method and the single point energies were refined using the post-Hartree fork method (M062X/6-311G(d,p)//DLPNO-CCSD(T)/CBS). Then, high-pressure limit rate constants were evaluated with tight transition state theory, with which tunneling effects were considered using the Eckart model and low-frequency torsion modes were modeled as hindered rotors. Pressure-dependent rate constants were also calculated for typical reaction channels. Rate expressions in the Arrhenius form for 91 reactions are proposed. All reactions were categorized into seven reaction types and the rate rule for each reaction type was estimated with uncertainty factors of three to six. These rules can be potentially used in the development of low-temperature kinetic mechanisms for cycloalkanes. A comparison between different reaction types was also performed and the favorable channels are discussed.

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Wang, Lin, Chiam Yu Ng, Satyakam Dash und Costas D. Maranas. „Exploring the combinatorial space of complete pathways to chemicals“. Biochemical Society Transactions 46, Nr. 3 (06.04.2018): 513–22. http://dx.doi.org/10.1042/bst20170272.

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Computational pathway design tools often face the challenges of balancing the stoichiometry of co-metabolites and cofactors, and dealing with reaction rule utilization in a single workflow. To this end, we provide an overview of two complementary stoichiometry-based pathway design tools optStoic and novoStoic developed in our group to tackle these challenges. optStoic is designed to determine the stoichiometry of overall conversion first which optimizes a performance criterion (e.g. high carbon/energy efficiency) and ensures a comprehensive search of co-metabolites and cofactors. The procedure then identifies the minimum number of intervening reactions to connect the source and sink metabolites. We also further the pathway design procedure by expanding the search space to include both known and hypothetical reactions, represented by reaction rules, in a new tool termed novoStoic. Reaction rules are derived based on a mixed-integer linear programming (MILP) compatible reaction operator, which allow us to explore natural promiscuous enzymes, engineer candidate enzymes that are not already promiscuous as well as design de novo enzymes. The identified biochemical reaction rules then guide novoStoic to design routes that expand the currently known biotransformation space using a single MILP modeling procedure. We demonstrate the use of the two computational tools in pathway elucidation by designing novel synthetic routes for isobutanol.

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Hulick, Victoria P. „Proxy voting: the rules and industry reaction“. Journal of Investment Compliance 3, Nr. 4 (Oktober 2002): 31–35. http://dx.doi.org/10.1108/joic.2003.3.4.31.

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Hulick, Victoria P. „Proxy voting: the rules and industry reaction“. Journal of Investment Compliance 3, Nr. 4 (2003): 31–35. http://dx.doi.org/10.1108/15285810210812880.

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9

Manolopoulos, D. E. „REACTION DYNAMICS: Bending or Breaking the Rules?“ Science 296, Nr. 5568 (26.04.2002): 664. http://dx.doi.org/10.1126/science.1071814.

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10

Niégawa, A. „Calculational rules for finite temperature reaction rates“. Physics Letters B 247, Nr. 2-3 (September 1990): 351–56. http://dx.doi.org/10.1016/0370-2693(90)90908-o.

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11

Cao, Jun. „Nuclear reaction rules out sterile-neutrino hypothesis“. Nature 613, Nr. 7943 (11.01.2023): 248–49. http://dx.doi.org/10.1038/d41586-022-04581-9.

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12

Meuwly, Markus. „Reaction Dynamics: Rules Change with Molecular Size“. ChemPhysChem 13, Nr. 3 (17.01.2012): 684–85. http://dx.doi.org/10.1002/cphc.201100936.

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13

Cai, Liming, und Heinz Pitsch. „Mechanism optimization based on reaction rate rules“. Combustion and Flame 161, Nr. 2 (Februar 2014): 405–15. http://dx.doi.org/10.1016/j.combustflame.2013.08.024.

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14

Kellman, Benjamin P., Yujie Zhang, Emma Logomasini, Eric Meinhardt, Karla P. Godinez-Macias, Austin W. T. Chiang, James T. Sorrentino et al. „A consensus-based and readable extension of Linear Code for Reaction Rules (LiCoRR)“. Beilstein Journal of Organic Chemistry 16 (27.10.2020): 2645–62. http://dx.doi.org/10.3762/bjoc.16.215.

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Systems glycobiology aims to provide models and analysis tools that account for the biosynthesis, regulation, and interactions with glycoconjugates. To facilitate these methods, there is a need for a clear glycan representation accessible to both computers and humans. Linear Code, a linearized and readily parsable glycan structure representation, is such a language. For this reason, Linear Code was adapted to represent reaction rules, but the syntax has drifted from its original description to accommodate new and originally unforeseen challenges. Here, we delineate the consensuses and inconsistencies that have arisen through this adaptation. We recommend options for a consensus-based extension of Linear Code that can be used for reaction rule specification going forward. Through this extension and specification of Linear Code to reaction rules, we aim to minimize inconsistent symbology thereby making glycan database queries easier. With a clear guide for generating reaction rule descriptions, glycan synthesis models will be more interoperable and reproducible thereby moving glycoinformatics closer to compliance with FAIR standards. Here, we present Linear Code for Reaction Rules (LiCoRR), version 1.0, an unambiguous representation for describing glycosylation reactions in both literature and code.

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Schipper, Pieter E. „Generalized selection rules for reaction mechanisms: electronic control and the Woodward-Hoffmann rules“. Journal of Physical Chemistry 92, Nr. 1 (Januar 1988): 122–30. http://dx.doi.org/10.1021/j100312a027.

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Yao, Xiaoxia, Jilong Zhang und Yifei Zhu. „A Theoretical Kinetic Study on Concerted Elimination Reaction Class of Peroxyl-hydroperoxyl-alkyl Radicals (•OOQOOH) in Normal-alkyl Cyclohexanes“. Molecules 28, Nr. 18 (14.09.2023): 6612. http://dx.doi.org/10.3390/molecules28186612.

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The concerted elimination reaction class of peroxyl-hydroperoxyl alkyl radicals (•OOQOOH) plays a crucial role in the low-temperature combustion of normal-alkyl cyclohexanes. The generation of the relatively unreactive HO2 radicals in this reaction is one of the factors leading to the negative temperature coefficient (NTC) behavior, which hinders the low-temperature oxidation of normal-alkyl cyclohexanes. In this study, 44 reactions are selected and divided into 4 different subclasses according to the nature of the carbon atom where the H atom is eliminated and the reaction center position. Utilizing the CBS-QB3 method, we compute the energy barriers for the concerted elimination reactions of peroxyl-hydroperoxyl alkyl radicals. Following this, we assess both the high-pressure limit and pressure-dependent rate constants for all reactions by applying TST and RRKM/ME theory. These calculations allow for the development of rate rules, which come to fruition through an averaging process involving the rate constants of representative reactions within each subclass. Our work provides accurate rate constants and rate rules for this reaction class, which can aid in constructing more accurate combustion mechanisms for normal-alkyl cyclohexanes.

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Roversi, Corrado. „In defence of constitutive rules“. Synthese 199, Nr. 5-6 (20.10.2021): 14349–70. http://dx.doi.org/10.1007/s11229-021-03424-w.

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AbstractAlthough the notion of constitutive rule has played an important role in the metaphysical debate in social and legal philosophy, several authors perceive it as somewhat mysterious and ambiguous: the idea of a specific kind of rules that are supposed to be “magically” constitutive of reality seems suspicious, more a rationalistic fiction than a genuine explanation. For these reasons, reductionist approaches have been put forward to deflate the explanatory role of this notion. In this paper, I will instead try to defend constitutive rules. My thesis is that the notion of constitutive rule is explanatorily helpful because it gives a complete account of an important phenomenon in the social and legal domain, namely, that of artifactual entities endowed with statuses that can have emergent normative properties. Conceiving of these entities as rule-constituted artifacts is an important part of what H. L. A. Hart called “the internal point of view” toward law, and for this reason constitutive rules should be included in an explanation of that point of view as an integral part of the life of institutions. The structure of my argument will be as follows. First, I will provide an example of an important phenomenon in the internal point of view, namely, the fact that individuals can have normative reactions not about the specific regulation of an institution but about its underlying purpose and rationale—what in the legal domain is called the ratio of a norm. Then I will identify two reductionistic approaches on constitutive rules. The first approach is exemplified by Brian Epstein’s idea that the phenomena explained by constitutive rules are better explained in terms of metaphysical (grounding/anchoring) relations. The second kind of reductionism is instead exemplified by the idea (held by several authors, among whom Alf Ross, Riccardo Guastini, Frank Hindriks, and Francesco Guala) that the phenomena explained by constitutive rules can be accounted for in terms of regulative rules plus a certain terminology. I will try to show that neither of these approaches can explain normative reactions to the ratio of an institution from an internal point of view: While the first cannot explain the fact that the reaction is strongly normative, the second cannot explain the fact that the reaction is about the ratio of a normative entity. Constitutive rules can instead explain both things and should be preserved as an important notion for the analysis of institutional ontology. By way of constitutive rules we create something: immaterial, rule-based institutional artifacts that can have emergent normative properties.

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Di Filippo, Marzia, Chiara Damiani und Dario Pescini. „GPRuler: Metabolic gene-protein-reaction rules automatic reconstruction“. PLOS Computational Biology 17, Nr. 11 (08.11.2021): e1009550. http://dx.doi.org/10.1371/journal.pcbi.1009550.

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Metabolic network models are increasingly being used in health care and industry. As a consequence, many tools have been released to automate their reconstruction process de novo. In order to enable gene deletion simulations and integration of gene expression data, these networks must include gene-protein-reaction (GPR) rules, which describe with a Boolean logic relationships between the gene products (e.g., enzyme isoforms or subunits) associated with the catalysis of a given reaction. Nevertheless, the reconstruction of GPRs still remains a largely manual and time consuming process. Aiming at fully automating the reconstruction process of GPRs for any organism, we propose the open-source python-based framework GPRuler. By mining text and data from 9 different biological databases, GPRuler can reconstruct GPRs starting either from just the name of the target organism or from an existing metabolic model. The performance of the developed tool is evaluated at small-scale level for a manually curated metabolic model, and at genome-scale level for three metabolic models related to Homo sapiens and Saccharomyces cerevisiae organisms. By exploiting these models as benchmarks, the proposed tool shown its ability to reproduce the original GPR rules with a high level of accuracy. In all the tested scenarios, after a manual investigation of the mismatches between the rules proposed by GPRuler and the original ones, the proposed approach revealed to be in many cases more accurate than the original models. By complementing existing tools for metabolic network reconstruction with the possibility to reconstruct GPRs quickly and with a few resources, GPRuler paves the way to the study of context-specific metabolic networks, representing the active portion of the complete network in given conditions, for organisms of industrial or biomedical interest that have not been characterized metabolically yet.

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Burger, Philippe, und Marina Marinkov. „Fiscal rules and regime-dependent fiscal reaction functions“. OECD Journal on Budgeting 12, Nr. 1 (26.03.2012): 1–29. http://dx.doi.org/10.1787/budget-12-5k9czxjth7tg.

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20

ADAMATZKY, ANDREW, GENARO JUÁREZ MARTÍNEZ und JUAN CARLOS SECK TUOH MORA. „PHENOMENOLOGY OF REACTION–DIFFUSION BINARY-STATE CELLULAR AUTOMATA“. International Journal of Bifurcation and Chaos 16, Nr. 10 (Oktober 2006): 2985–3005. http://dx.doi.org/10.1142/s0218127406016598.

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We study a binary-cell-state eight-cell neighborhood two-dimensional cellular automaton model of a quasi-chemical system with a substrate and a reagent. Reactions are represented by semi-totalistic transitions rules: every cell switches from state 0 to state 1 depending on if the sum of neighbors in state 1 belongs to some specified interval, cell remains in state 1 if the sum of neighbors in state 1 belong to another specified interval. We investigate space-time dynamics of 1296 automata, establish morphology-bases classification of the rules, explore precipitating and excitatory cases and scrutinize collisions between mobile and stationary localizations (gliders, cycle life and still-life compact patterns). We explore reaction–diffusion like patterns produced as a result of collisions between localizations. Also, we propose a set of rules with complex behavior called Life 2c22.

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Ponec, Robert. „Topological aspects of chemical reactivity. Reorganisation of electron density in allowed and forbidden reactions“. Collection of Czechoslovak Chemical Communications 50, Nr. 5 (1985): 1121–32. http://dx.doi.org/10.1135/cccc19851121.

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The selection rules in chemical reactivity are discussed from the point of view of the differences in the character of the electron density reorganisation in allowed and forbidden reactions. It was shown that the allowed reactions are characterized by the maximum conservation of electron pairing along the whole reaction path. On the other hand for the forbidden reactions a critical point lies on the corresponding concerted reaction coordinate in which one electron pair is completely splitted.

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Liang, Jiankun, De Li, Xiao Zhong, Zhigang Wu, Ming Cao, Guifen Yang, Shuang Yin und Feiyan Gong. „Crosslinking Mechanism of Tannin-Based Adhesives Based on Model Compounds: Copolycondensation of Resorcinol with Dimethylol Urea“. Forests 15, Nr. 1 (04.01.2024): 98. http://dx.doi.org/10.3390/f15010098.

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This study focuses on the competition reaction rules of a system containing resorcinol (as a tannin model compound) and dimethylol urea (as a urea–formaldehyde resin model compound) under various alkaline and acidic environments. The aim is to investigate the crosslinked modification mechanism of urea–formaldehyde resin with tannin adhesive. The study delves into the competitive relationship between self-condensation polymerization reactions and co-condensation polymerization reactions. It specifically highlights the conditions for the copolycondensation reaction of dimethylolurea and resorcinol and validates its rationality through an examination of the resorcinol–urea–formaldehyde system’s reaction rules. The results show that (1) under strongly acidic conditions, the activity of carbocation intermediates produced by hydroxymethyl resorcinol for the resorcinol phenol ring is higher than the electrophilic reactivity of nitrogen atoms on hydroxymethyl urea, which is more beneficial for the resorcinol–formaldehyde self-polycondensation reaction, and the co-polycondensation structures do not play a dominant role. (2) Under weakly acidic conditions, the co-polycondensation structures are evidently advantageous over self-polycondensation structures, and the degree of the co-polycondensation reaction is positively correlated with pH below the neutral point of resorcinol. (3) Under alkaline conditions, the self-polycondensation between resorcinol and formaldehyde is dominant in the system. (4) The concentration of hydroxymethyl urea carbocation is the key factor to determine the degree of the co-polycondensation reaction.

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Röse, Peter, und Johann Gasteiger. „Automated derivation of reaction rules for the EROS 6.0 system for reaction prediction“. Analytica Chimica Acta 235 (1990): 163–68. http://dx.doi.org/10.1016/s0003-2670(00)82071-1.

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Lerma-Ortiz, Claudia, James G. Jeffryes, Arthur J. L. Cooper, Thomas D. Niehaus, Antje M. K. Thamm, Océane Frelin, Thomas Aunins et al. „‘Nothing of chemistry disappears in biology’: the Top 30 damage-prone endogenous metabolites“. Biochemical Society Transactions 44, Nr. 3 (09.06.2016): 961–71. http://dx.doi.org/10.1042/bst20160073.

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Many common metabolites are intrinsically unstable and reactive, and hence prone to chemical (i.e. non-enzymatic) damage in vivo. Although this fact is widely recognized, the purely chemical side-reactions of metabolic intermediates can be surprisingly hard to track down in the literature and are often treated in an unprioritized case-by-case way. Moreover, spontaneous chemical side-reactions tend to be overshadowed today by side-reactions mediated by promiscuous (‘sloppy’) enzymes even though chemical damage to metabolites may be even more prevalent than damage from enzyme sloppiness, has similar outcomes, and is held in check by similar biochemical repair or pre-emption mechanisms. To address these limitations and imbalances, here we draw together and systematically integrate information from the (bio)chemical literature, from cheminformatics, and from genome-scale metabolic models to objectively define a ‘Top 30’ list of damage-prone metabolites. A foundational part of this process was to derive general reaction rules for the damage chemistries involved. The criteria for a ‘Top 30’ metabolite included predicted chemical reactivity, essentiality, and occurrence in diverse organisms. We also explain how the damage chemistry reaction rules (‘operators’) are implemented in the Chemical-Damage-MINE (CD-MINE) database (minedatabase.mcs.anl.gov/#/top30) to provide a predictive tool for many additional potential metabolite damage products. Lastly, we illustrate how defining a ‘Top 30’ list can drive genomics-enabled discovery of the enzymes of previously unrecognized damage-control systems, and how applying chemical damage reaction rules can help identify previously unknown peaks in metabolomics profiles.

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Papacharalambous, Nick, Happi Patrick, Clyde Posey und T. Hillman Willis. „Industry Reaction To New Capitalization Rules: An Empirical Study“. Journal of Applied Business Research (JABR) 6, Nr. 4 (21.10.2011): 10. http://dx.doi.org/10.19030/jabr.v6i4.6271.

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According to the new Internal Revenue Code Section 263-A, businesses with sales of more than $10 million are now required to capitalize more cost into inventory than ever before. This paper analyzes the implementation of the new requirements and then presents the results of a survey of 100 of the largest industrial firms concerning the new procedures.

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Duigou, Thomas, Melchior du Lac, Pablo Carbonell und Jean-Loup Faulon. „RetroRules: a database of reaction rules for engineering biology“. Nucleic Acids Research 47, Nr. D1 (13.10.2018): D1229—D1235. http://dx.doi.org/10.1093/nar/gky940.

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Sharda, H., R. K. Bansal und Ashwani Kumar. „Application of dipole sum rules to transfer reaction strengths“. European Physical Journal A 10, Nr. 3 (Mai 2001): 295–302. http://dx.doi.org/10.1007/s100500170115.

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Jiang, Yinjie, Ying WEI, Fei Wu, Zhengxing Huang, Kun Kuang und Zhihua Wang. „Learning Chemical Rules of Retrosynthesis with Pre-training“. Proceedings of the AAAI Conference on Artificial Intelligence 37, Nr. 4 (26.06.2023): 5113–21. http://dx.doi.org/10.1609/aaai.v37i4.25640.

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Retrosynthesis aided by artificial intelligence has been a very active and bourgeoning area of research, for its critical role in drug discovery as well as material science. Three categories of solutions, i.e., template-based, template-free, and semi-template methods, constitute mainstream solutions to this problem. In this paper, we focus on template-free methods which are known to be less bothered by the template generalization issue and the atom mapping challenge. Among several remaining problems regarding template-free methods, failing to conform to chemical rules is pronounced. To address the issue, we seek for a pre-training solution to empower the pre-trained model with chemical rules encoded. Concretely, we enforce the atom conservation rule via a molecule reconstruction pre-training task, and the reaction rule that dictates reaction centers via a reaction type guided contrastive pre-training task. In our empirical evaluation, the proposed pre-training solution substantially improves the single-step retrosynthesis accuracies in three downstream datasets.

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Jaque, Pablo, José V. Correa, Frank De Proft, Alejandro Toro-Labbé und Paul Geerlings. „Regaining the Woodward–Hoffmann rules for chelotropic reactions via conceptual DFT“. Canadian Journal of Chemistry 88, Nr. 8 (August 2010): 858–65. http://dx.doi.org/10.1139/v10-049.

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In our continuous effort to retrieve the Woodward–Hoffmann rules from conceptual density functional theory (DFT), we have examined the last type of pericyclic reactions, i.e., chelotropic reactions. Both the initial hardness response and the dual descriptor have been investigated to predict the allowed and forbidden character for the addition of SO2 to butadiene (4n system) and 1,3,5-hexatriene (4n + 2 system). It is shown that with both electronic descriptors, the conrotatory/disrotatory mode for the linear and nonlinear mechanisms are retrieved based on a density-only approach, free from consideration of orbital and (or) wave function symmetry. The dual descriptor moreover reveals that stabilizing interactions are presented only for the linear path, which can be considered as an overall favourable mechanism for a chelotropic reaction.

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Yeung, Shie Yee Au, und Arthur W. Hofman. „Recent Developments in the Dutch Loss Carry Over Restrictions for Holding and Intercompany Financing Entities“. Intertax 44, Issue 6/7 (01.06.2016): 559–63. http://dx.doi.org/10.54648/taxi2016045.

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Based on Dutch tax law, losses resulting from holding and financing activities are ring-fenced in such a way that these losses can only be offset against profits derived from similar activities. Recently, two developments took place with regard to those rules. First, the Dutch tax law was changed in reaction on a verdict of the Dutch Supreme Court. Second, the European Court of Justice (ECJ) ruled a verdict that could have an impact on the rules. In this article, the authors describe those developments and they discuss the current scope of the relevant Dutch legislation.

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Song, Chun Lian, Shao Gang Pi, Chuan Song Wang und Mei Duo Liu. „Reactive Process Research of Cornstalk Hydrolysis to Sugar on Micro-Stream Discharge“. Advanced Materials Research 233-235 (Mai 2011): 785–88. http://dx.doi.org/10.4028/www.scientific.net/amr.233-235.785.

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In order to further study the mechanism of hydrolysis reactions to sugars using cornstalk on plasma, preliminary study of reactive process are carried out. Model compounds of cornstalk components are chosen and hydrolyzed on plasma. Activation energy of elementary reactions, which are single-molecule reactions, free radical reactions and bimolecular reactions, are calculated by bond energy percentage rules. Elementary reactions and preliminary reaction mechanism model, which cornstalk hydrolyzes to sugars on plasma are identified.

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Ponec, Robert, und Martin Strnad. „The Least Motion Principle, Concertedness and the Mechanisms of Pericyclic Reactions. A Similarity Approach“. Collection of Czechoslovak Chemical Communications 59, Nr. 1 (1994): 75–88. http://dx.doi.org/10.1135/cccc19940075.

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The recently proposed topological criterion of concertedness was complemented by a procedure allowing the variational determination of reaction paths characterizing the detailed course of bonding reorganization in modified More O'Ferrall diagrams. The proposed approach, allowing the simple unequivocal classification of reaction mechanisms is demonstrated with examples of several selected pericyclic reactions, both forbidden and allowed. The mechanistic conclusions obtained are in qualitative agreement with the predictions based on expectations from Woodward-Hoffmann rules and independent theoretical calculations.

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Jencks, William P. „The mechanism of coupling chemical and physical reactions by the calcium ATPase of sarcoplasmic reticulum and other coupled vectorial systems“. Bioscience Reports 15, Nr. 5 (01.10.1995): 283–87. http://dx.doi.org/10.1007/bf01788360.

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The coupling of the chemical reaction of ATP hydrolysis to the transport of calcium from the cytoplasm into the lumen of sarcoplasmic reticulum vesicles can be defined by a set of rules that define alternating changes in the specificities of the enzyme for catalysis of chemical and physical reactions.

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Liu, Chuang, Linan Fan, Zhou Liu, Xiang Dai, Jiamei Xu und Baoren Chang. „Community detection in complex networks by using membrane algorithm“. International Journal of Modern Physics C 29, Nr. 01 (Januar 2018): 1850003. http://dx.doi.org/10.1142/s0129183118500031.

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Community detection in complex networks is a key problem of network analysis. In this paper, a new membrane algorithm is proposed to solve the community detection in complex networks. The proposed algorithm is based on membrane systems, which consists of objects, reaction rules, and a membrane structure. Each object represents a candidate partition of a complex network, and the quality of objects is evaluated according to network modularity. The reaction rules include evolutionary rules and communication rules. Evolutionary rules are responsible for improving the quality of objects, which employ the differential evolutionary algorithm to evolve objects. Communication rules implement the information exchanged among membranes. Finally, the proposed algorithm is evaluated on synthetic, real-world networks with real partitions known and the large-scaled networks with real partitions unknown. The experimental results indicate the superior performance of the proposed algorithm in comparison with other experimental algorithms.

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Niégawa, A., und K. Takashiba. „Transition rates of reactions in the microcanonical ensemble and the finite-size effect“. Canadian Journal of Physics 71, Nr. 5-6 (01.05.1993): 276–79. http://dx.doi.org/10.1139/p93-044.

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The calculational rules of a transition rate of a generic reaction taking place in a closed system are found. The rules are formulated in terms of the free energy of the system and the transition rate of the reaction in a finite temperature system. It is found that, in some kinematical regions, the finite-size effect is much larger than naively expected.

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Deng, Haibo, Hao Zhang, Zelong Wu, Xiuzhi Tian, Xue Jiang und Weimin Guo. „Rules and mechanism for the oxidation of lignin-based aromatic aldehyde under alkaline wet oxygen“. BioResources 15, Nr. 2 (30.03.2020): 3487–503. http://dx.doi.org/10.15376/biores.15.2.3487-3503.

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To explore the extensive oxidative mechanism of syringaldehyde, vanillin, and p-hydroxybenzaldehyde during the alkaline wet oxidation process (AWOP), the yield of these aromatic aldehydes from AWOP at various temperatures and reaction times was studied. The results showed that the aromatic aldehydes could not be converted into the corresponding aromatic acids during the AWOP, and that the aromatic aldehyde was stable when subjected to the oxygen-free AWOP. However, as the reaction temperature increased or the number of methoxyl groups on the aromatic ring increased, the yield of aromatic aldehyde sharply decreased during the AWOP. The reason for the decreased yield was that the aromatic aldehyde underwent ring-opening reactions. The possible mechanism of the degradation indicated that the number of methoxyl groups on the phenolic ring determined the stability of the key intermediate of this reaction. The conversion of isoeugenol to vanillin during the AWOP at 60 ºC was > 99%, and the vanillin yield and selectivity were both 69.8%, indicating that the decrease in yield of the product from this degradation of lignin substrate and the product can be reduced or avoided in the AWOP at suitable temperature.

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Babai, R., T. Levyadun, R. Stavy und D. Tirosh. „Intuitive rules in science and mathematics: a reaction time study“. International Journal of Mathematical Education in Science and Technology 37, Nr. 8 (15.12.2006): 913–24. http://dx.doi.org/10.1080/00207390600794958.

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Kosmas, T. S., und J. D. Vergados. „Sum rules for the inclusive μ−e conversion exotic reaction“. Physics Letters B 217, Nr. 1-2 (Januar 1989): 19–24. http://dx.doi.org/10.1016/0370-2693(89)91508-6.

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Manolopoulos, David E. „ChemInform Abstract: Perspectives-Reaction Dynamics: Bending or Breaking the Rules?“ ChemInform 33, Nr. 25 (21.05.2010): no. http://dx.doi.org/10.1002/chin.200225272.

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40

Cai, Liming, Heinz Pitsch, Samah Y. Mohamed, Venkat Raman, John Bugler, Henry Curran und S. Mani Sarathy. „Optimized reaction mechanism rate rules for ignition of normal alkanes“. Combustion and Flame 173 (November 2016): 468–82. http://dx.doi.org/10.1016/j.combustflame.2016.04.022.

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ROESE, P., und J. GASTEIGER. „ChemInform Abstract: Automated Derivation of Reaction Rules for the EROS 6.0 System for Reaction Prediction“. ChemInform 22, Nr. 7 (23.08.2010): no. http://dx.doi.org/10.1002/chin.199107360.

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42

Pfajfar, Damjan, und Blaž Žakelj. „INFLATION EXPECTATIONS AND MONETARY POLICY DESIGN: EVIDENCE FROM THE LABORATORY“. Macroeconomic Dynamics 22, Nr. 4 (05.12.2016): 1035–75. http://dx.doi.org/10.1017/s1365100516000560.

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Using laboratory experiments within a New Keynesian framework, we explore the interaction between the formation of inflation expectations and monetary policy design. The central question in this paper is how to design monetary policy when expectations formation is not perfectly rational. Instrumental rules that use actual rather than forecasted inflation produce lower inflation variability and reduce expectational cycles. A forward-looking Taylor rule where a reaction coefficient equals 4 produces lower inflation variability than rules with reaction coefficients of 1.5 and 1.35. Inflation variability produced with the latter two rules is not significantly different. Moreover, the forecasting rules chosen by subjects appear to vary systematically with the policy regime, with destabilizing mechanisms chosen more often when inflation control is weaker.

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Arai, Naoki, Shunsuke Yoshikawa, Nobuaki Yasuo, Ryunosuke Yoshino und Masakazu Sekijima. „Compound property enhancement by virtual compound synthesis“. Journal of Bioinformatics and Computational Biology 16, Nr. 03 (Juni 2018): 1840016. http://dx.doi.org/10.1142/s0219720018400164.

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During drug discovery, drug candidates are narrowed down over several steps to develop pharmaceutical products. The theoretical chemical space in such steps is estimated to be [Formula: see text]. To cover that space, extensive virtual compound libraries have been developed; however, the compilation of extensive libraries comes at large computational cost. Thus, to reduce the computational cost, researchers have constructed custom-made virtual compound libraries that focus on target diseases. In this study, we develop a system that generates virtual compound libraries from input compounds. When a user inputs a compound, the system recursively applies virtual synthetic reaction rules to the compound to improve its properties. The synthetic pathway can also be traced by the user because the reaction rules in this system are based on real organic synthesis reactions. This system has useful functions for effective drug design, such as structural preservation, allowing the substructures necessary for potency to be maintained. In this paper, to confirm the effect of directional reaction sets, we applied the reaction sets to 100 compounds. Moreover, to confirm that the system can reproduce real synthetic pathways, the synthetic pathways of Ibuprofen and Ofloxacin were explored by inputting isobutyl benzene and 7,8-difluoro-2,3-dihydro-3-methyl-4H-benzoxazine. This application is available at the following URL: http://enh.sekijima-lab.org .

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Steinbrück, Dörte, Claudia Rasch und Michael U. Kumke. „Photophysics of Ochratoxin A in Aqueous Solution“. Zeitschrift für Naturforschung B 63, Nr. 11 (01.11.2008): 1321–26. http://dx.doi.org/10.1515/znb-2008-1111.

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Abstract The photophysics of Ochratoxin A (OTA) in aqueous solution strongly depends on the pH. Due to its molecular structure OTA is prone to an excited state proton transfer reaction, which rules the photophysical properties. Based on results of absorption and fluorescence measurements the rate constants of the proton transfer reactions (forward and back reaction) were determined and subsequently, the pK*a value was calculated. Based on the results, optimized experimental conditions for the analysis can be determined e. solvent conditions (HPLC chromatography) or excitation and emission wavelength (fluorescence spectroscopy).

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BIANCO, LUCA, FEDERICO FONTANA und VINCENZO MANCA. „P SYSTEMS WITH REACTION MAPS“. International Journal of Foundations of Computer Science 17, Nr. 01 (Februar 2006): 27–48. http://dx.doi.org/10.1142/s0129054106003681.

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Some recent types of membrane systems have shown their potential in the modelling of specific processes governing biological cell behavior. These models represent the cell as a huge and complex dynamical system in which quantitative aspects, such as biochemical concentrations, must be related to the discrete informational nature of the DNA and to the function of the organelles living in the cytosol. In an effort to compute dynamical (especially oscillatory) phenomena—so far mostly treated using differential mathematical tools—by means of rewriting rules, we have enriched a known family of membrane systems (P systems), with rules that are applied proportionally to the values expressed by real functions called reaction maps. Such maps are designed to model the dynamic behavior of a biochemical phenomenon and their formalization is best worked out inside a family of P systems called PB systems. The overall rule activity is controlled by an algorithm that guarantees the system to evolve consistently with the available resources (i.e., objects). Though radically different, PB systems with reaction maps exhibit very interesting, often similar dynamic behavior as compared to systems of differential equations. Successful simulations of the Lotka-Volterra population dynamics, the Brusselator, and the Protein Kinase C activation foster potential applications of these systems in computational systems biology.

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Vinatoru, Mircea, und Timothy J. Mason. „Jean-Louis Luche and the Interpretation of Sonochemical Reaction Mechanisms“. Molecules 26, Nr. 3 (01.02.2021): 755. http://dx.doi.org/10.3390/molecules26030755.

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Sonochemistry can be broadly defined as the science of chemical and physical transformations produced under the influence of sound. The use of sound energy is rather a young branch of chemistry and does not have the clear definitive rules of other, more established, divisions such as those in cycloaddition reactions or photochemistry. Nevertheless, there are a few guidelines which can help to predict what is going to happen when a reaction mixture is submitted to ultrasonic irradiation. Jean-Louis Luche, formulated some ideas of the mechanistic pathways involved in sonochemistry more than 30 years ago. He introduced the idea of “true” and “false” sonochemical reactions both of which are the result of acoustic cavitation. The difference was that the former involved a free radical component whereas only mechanical effects played a role the latter. The authors of this paper were scientific collaborators and friends of Jean-Louis Luche during those early years and had the chance to discuss and work with him on the mechanisms of sonochemistry. In this paper we will review the original rules (laws) as predicted by Jean-Louis Luche and how they have been further developed and extended in recent years.

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Schwaller, Philippe, Benjamin Hoover, Jean-Louis Reymond, Hendrik Strobelt und Teodoro Laino. „Extraction of organic chemistry grammar from unsupervised learning of chemical reactions“. Science Advances 7, Nr. 15 (April 2021): eabe4166. http://dx.doi.org/10.1126/sciadv.abe4166.

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Humans use different domain languages to represent, explore, and communicate scientific concepts. During the last few hundred years, chemists compiled the language of chemical synthesis inferring a series of “reaction rules” from knowing how atoms rearrange during a chemical transformation, a process called atom-mapping. Atom-mapping is a laborious experimental task and, when tackled with computational methods, requires continuous annotation of chemical reactions and the extension of logically consistent directives. Here, we demonstrate that Transformer Neural Networks learn atom-mapping information between products and reactants without supervision or human labeling. Using the Transformer attention weights, we build a chemically agnostic, attention-guided reaction mapper and extract coherent chemical grammar from unannotated sets of reactions. Our method shows remarkable performance in terms of accuracy and speed, even for strongly imbalanced and chemically complex reactions with nontrivial atom-mapping. It provides the missing link between data-driven and rule-based approaches for numerous chemical reaction tasks.

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Stengler, Jana, Julius Weiss und Marc Linder. „Analysis of a Lab-Scale Heat Transformation Demonstrator Based on a Gas–Solid Reaction“. Energies 12, Nr. 12 (12.06.2019): 2234. http://dx.doi.org/10.3390/en12122234.

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Heat transformation based on reversible chemical reactions has gained significant interest due to the high achievable output temperatures. This specific type of chemical heat pump uses a reversible gas–solid reaction, with the back and forward reactions taking place at different temperatures: by running the exothermic discharge reaction at a higher temperature than the endothermic charge reaction, the released heat is thermally upgraded. In this work, we report on the experimental investigation of the hydration reaction of strontium bromide (SrBr2) with regard to its use for heat transformation in the temperature range from 180 °C to 250 °C on a 1 kg scale. The reaction temperature is set by adjusting the pressure of the gaseous reactant. In previous experimental studies, we found the macroscopic and microscopic properties of the solid bulk phase to be subject to considerable changes due to the chemical reaction-. In order to better understand how this affects the thermal discharge performance of a thermochemical reactor, we combine our experimental work with a modelling approach. From the results of the presented studies, we derive design rules and operating parameters for a thermochemical storage module based on SrBr2.

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Mitašík, Peter, Ladislava Doležajová und Anton Lednický. „Intraindividual Evaluation of Reaction Time at the Women’s World Athletics Championships 1999 – 2019“. Acta Facultatis Educationis Physicae Universitatis Comenianae 61, Nr. 2 (30.10.2021): 203–13. http://dx.doi.org/10.2478/afepuc-2021-0017.

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Summary The aim of the article was the intraindividual evaluation of reaction time at the Women’s World Athletics Championships from 1999 to 2019.We generated the rating of sprinters from the age point of view with comparison of two periods with different false start rules. In the result section, we analysed the sprinters that took part at World Championships (WCH) at least 3 times and appeared in the final. We assessed the reaction speed from the ageing point of view, or more precisely with the changing conditions when judging the false start. The results confirm that the stricter start judging rules in sprint disciplines did not have a significant influence on the reaction speed. We also confirmed a research that the sprinters older than 30 years can achieve very low reaction time at the start.

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Springett, C. N., und M. W. Praught. „Semisubmersible Design Considerations—Some New Developments“. Marine Technology and SNAME News 23, Nr. 01 (01.01.1986): 12–22. http://dx.doi.org/10.5957/mt1.1986.23.1.12.

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This paper reviews the basic stability considerations applied in the design of semisubmersible drilling units. Rules and regulations governing the stability of mobile offshore drilling units (MODU's) were first introduced in the late 1960's. There has been considerable debate over the level of safety achieved in the present generation of MODU's based on existing rules. The assumptions implied in the early rules are discussed and the merits of a "yardstick" approach to the rules are presented. The paper summarizes the evolution of stability rules for mobile offshore drilling units and describes how the rules have changed due to public reaction to several major disasters.

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