192 results on '"Mayer, I."'
Search Results
2. Shaul Magid, The Bible, the Talmud, and the New Testament.
- Author
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Gruber, Mayer I.
- Subjects
RELIGIOUS communities ,RESURRECTION ,GRATITUDE ,IMMORTALITY of the soul ,BIBLICAL translations ,HISTORY of Judaism ,CHRISTIANS ,REINCARNATION - Abstract
In general, Soloveitchik seeks to demonstrate the compatibility of the teachings of Jesus in the New Testament with the teachings of the Rabbinic sages.[24] Thus, in his commentary on the Sermon on the Mount (Magid, pp. 98-133) in Matt. 5:1-7:27, Soloveitchik presents and compares sayings of various Rabbinic sages quoted in the Babylonian Talmud. Shaul Magid, I The Bible, the Talmud, and the New Testament: i Elijah Zvi Soloveitchik's Commentary to the Gospels, edited, with an introduction and commentary by Shaul Magid, translation by Jordan Gayle Levy, foreword by Peter Salovey (Jewish Culture and Contents, published in association with the Herbert D. Katz Center for Advanced Judaic Studies of the University of Pennsylvania. 6:1 and recited by Jews all over the world to this day, "Blessed are you, O Lord, our God, King of the universe, who brings forth (Heb. I hammotzi i ) bread from the earth", which Soloveitchik, like most Jews, refers to as "the I Motzi i blessing."[17] Influenced by Todd Endelman's thesis that "for the most part, Jewish conversion to Christianity in the modern period was an act of convenience rather than conviction,"[18] Magid argues that "the role of conversion in Soloveitchik's project is conspicuous in its absence." By adopting this treatment of New Testament references to resurrection, Soloveitchik sought, according to Magid, to defuse the debate between Jews and Christians on whether Jesus had arisen from the dead. [Extracted from the article]
- Published
- 2022
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3. Non-invasive sampling of water-borne hormones demonstrates individual consistency of the cortisol response to stress in laboratory zebrafish (Danio rerio).
- Author
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Midttun, H. L. E., Øverli, Ø., Tudorache, C., Mayer, I, and Johansen, I. B.
- Subjects
LABORATORY zebrafish ,BLOOD volume ,HYDROCORTISONE ,BRACHYDANIO ,PHYSIOLOGICAL stress ,PSYCHOLOGICAL adaptation ,ZEBRA danio - Abstract
Glucocorticoid (GC) stress hormones are well-known for their impact on phenotypic traits ranging from immune function to behaviour and cognition. For that reason, consistent aspects of an individual's physiological stress response (i.e. GC responsiveness) can predict major elements of life-history trajectory. Zebrafish (Danio rerio) emerge as a promising model to study such consistent trait correlations, including the development of individual stress coping styles, i.e. consistent associations between physiological and behavioral traits. However, consistency in GC responsiveness of this popular animal model remains to be confirmed. Such a study has so far been hampered by the small-bodied nature and insufficient blood volume of this species to provide repeated measurements of circulating GCs. Here, we adopted a technique that allows for repeated, non-invasive sampling of individual zebrafish by quantifying GCs from holding water. Our findings indicate consistency of the magnitude of post-stress GC production over several consecutive stress events in zebrafish. Moreover, water-borne GCs reflect individual variation in GC responsiveness with the strongest consistency seen in males. [ABSTRACT FROM AUTHOR]
- Published
- 2022
- Full Text
- View/download PDF
4. The Annotated Passover Haggadah.
- Author
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Gruber, Mayer I.
- Subjects
PASSOVER ,SEDER ,JEWISH law ,FATHERS ,GENDER - Published
- 2023
- Full Text
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5. Rashi's Commentary on the Torah: Canonization and Resistance in the Reception of a Jewish Classic, written by Eric Lawee.
- Author
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Gruber, Mayer I.
- Subjects
CANONIZATION ,VIRGINITY ,HAPPINESS ,SCHOLARS ,JEWISH women ,SACRED books ,BIBLICAL commentaries - Abstract
In fact, just as Rashi in his Torah Commentary does not (as noted by Lawee) clearly explain why he quotes aphoristic rabbinic sayings, Lawee does not clearly explain why he empathizes with the ultimate triumph of Rashi's commentary after seemingly joining in the medieval and early modern disparagement of it. Precisely as Lawee did early on with respect to Miss Kila, so with respect to the various writers, some of them anonymous, who attacked Rashi's I Commentary i , Lawee literally walks the reader through the commentary or treatise much as the ArtScroll Talmud walks the reader through the Babylonian Talmud. Moreover, he explains in detail how, on the one hand, Rashi often transforms I midrashim i he quotes (Lawee, p. 26), while, on the other, Rashi rarely explains the aphoristic rabbinic sayings he cites (Lawee, p. 32). [Extracted from the article]
- Published
- 2022
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6. Topological defects and SUSY RG flow.
- Author
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Brunner, I., Mayer, I., and Schmidt-Colinet, C.
- Subjects
CONFORMAL field theory ,MATRIX decomposition ,RENORMALIZATION group ,TOPOLOGICAL fields - Abstract
We study the effect of bulk perturbations of N=(2) superconformal minimal models on topological defects. In particular, symmetries and more general topological defects which survive the flow to the IR are identified. Our method is to consider the topological subsector and make use of the Landau-Ginzburg formulation to describe RG flows and topological defects in terms of matrix factorizations. [ABSTRACT FROM AUTHOR]
- Published
- 2021
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7. Metathesis in the Hebrew Bible: Wordplay as a Literary and Exegetical Device.
- Author
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Gruber, Mayer I.
- Subjects
HEBREW literature ,AUTHORSHIP ,PLAYS on words ,FACE-to-face communication ,SEMITIC languages - Abstract
Isaac Kalimi is University Professor in the Department of Old Testament and Biblical Archaeology at the Theological Faculty at the Johannes Gutenberg University in Mainz. I Metathesis in the Hebrew Bible i is Kalimi's sixteenth published book. In Chapter 2, Kalimi explains that Linguistic-Phonological Metathesis refers to the appearance of synonymous words, within Biblical Hebrew and within Semitic languages in general, where one of the two words appears to have come into being because the other noun was mispronounced or incorrectly heard. [Extracted from the article]
- Published
- 2020
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8. Effective atomic orbitals for fuzzy atoms.
- Author
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Mayer, I. and Salvador, P.
- Subjects
ATOMIC orbitals ,MOLECULAR orbitals ,QUANTUM chemistry ,QUANTUM theory ,MOLECULES ,ATOMS ,WAVE functions ,PHYSICAL & theoretical chemistry - Abstract
The method of extracting effective atomic orbitals and effective minimal basis sets from molecular wave function characterizing the state of an atom in a molecule is developed in the framework of the “fuzzy” atoms. In all cases studied, there were as many effective orbitals that have considerable occupation numbers as orbitals in the classical minimal basis. That is considered to be of high conceptual importance. [ABSTRACT FROM AUTHOR]
- Published
- 2009
- Full Text
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9. One- and two-center physical space partitioning of the energy in the density functional theory.
- Author
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Salvador, P. and Mayer, I.
- Subjects
FORCE & energy ,DENSITY ,MOLECULES ,NUCLEAR energy ,DIATOMIC molecules ,ATOMS ,CHEMICAL decomposition ,DENSITY functionals - Abstract
A conceptually new approach is introduced for the decomposition of the molecular energy calculated at the density functional theory level of theory into sum of one- and two-atomic energy components, and is realized in the “fuzzy atoms” framework. (Fuzzy atoms mean that the three-dimensional physical space is divided into atomic regions having no sharp boundaries but exhibiting a continuous transition from one to another.) The new scheme uses the new concept of “bond order density” to calculate the diatomic exchange energy components and gives them unexpectedly close to the values calculated by the exact (Hartree-Fock) exchange for the same Kohn-Sham orbitals. [ABSTRACT FROM AUTHOR]
- Published
- 2007
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10. Second-order Møller–Plesset perturbation theory without basis set superposition error. II. Open-shell systems.
- Author
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Salvador, P. and Mayer, I.
- Subjects
PERTURBATION theory ,MOLECULES ,CHEMICALS ,SUPERPOSITION principle (Physics) ,COMPUTERS - Abstract
The basis set superposition error-free second-order Møller–Plesset perturbation theory of intermolecular interactions, based on the “chemical Hamiltonian approach,” which has been introduced in Part I, is applied here to open-shell systems by using a new, effective computer realization. The results of the numerical examples considered (CH[sub 4]...HO, NO...HF) showed again the perfect performance of the method. Striking agreement has again been found with the results of the a posteriori counterpoise correction (CP) scheme in the case of large, well-balanced basis sets, which is also in agreement with a most recent formal theoretical analysis. The difficulties of the CP correction in open-shell systems are also discussed. © 2004 American Institute of Physics. [ABSTRACT FROM AUTHOR]
- Published
- 2004
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11. Energy partitioning for “fuzzy” atoms.
- Author
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Salvador, P. and Mayer, I.
- Subjects
QUANTUM chemistry ,MOLECULAR dynamics ,NUCLEAR energy ,STEREOCHEMISTRY - Abstract
The total energy of a molecule is presented as a sum of one- and two-atomic energy components in terms of “fuzzy” atoms, i.e., such divisions of the three-dimensional physical space into atomic regions in which the regions assigned to the individual atoms have no sharp boundaries but exhibit a continuous transition from one to another. By proper definitions the energy components are on the chemical energy scale. The method is realized by using Becke’s integration scheme and weight function permitting very effective numerical integrations. © 2004 American Institute of Physics. [ABSTRACT FROM AUTHOR]
- Published
- 2004
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12. DEVELOPING A MONITORING WORKFLOW FOR THE TEMPLES OF JAVA.
- Author
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Herbig, U., Stampfer, L., Grandits, D., Mayer, I., Pöchtrager, M., Ikaputra, and Setyastuti, A.
- Subjects
TEMPLES ,CULTURAL pluralism ,STRUCTURAL stability ,WORKFLOW ,COLLEGE teachers - Abstract
Indonesia is rich in cultural diversity. Although Islam is the main religion, the most famous sites in Indonesia are the ancient temples (Candis) on Java and Bali. The Candis in Java represent a challenging ancient architectural heritage and are important features for the Javanese population to identify with their own culture, even today as the Buddhist and Hindu religions have almost disappeared from everyday life. The temples of Borobudur and Prambanan are on the UNESCO World Heritage List and are among Indonesia's most popular tourist destinations. In addition, there are numerous smaller temples and temple complexes for whose preservation is challenged by recurring earthquakes. Continuous monitoring of the monuments, especially with regard to structural stability, is therefore essential. In cooperation of the TU Wien with the Universitas Gadjah Mada, Yogyakarta and local authorities, a possible workflow for a future surveying and continuous monitoring of the monuments was tested. With the help of 3D laser scanning and photogrammetry the most reliable and economical method for the continuous observation of the temples shall be developed taking into account the local conditions. In a cooperation of lecturers of the participating universities and students, as well as experts of the responsible temple authority ten temples were measured in order to test the envisaged workflows and their reliability This paper shows the approach and exemplary results. [ABSTRACT FROM AUTHOR]
- Published
- 2019
- Full Text
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13. André LaCocque, Jesus the Central Jew.
- Author
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Gruber, Mayer I.
- Subjects
ADULTERY ,WIDOWHOOD ,RABBIS ,ETHNIC groups ,JEWS ,SOCIAL groups ,BIRTH order ,INTERPERSONAL relations - Abstract
However, LaCocque's noting that the Epistle to the Hebrews addresses Jesus as the High Priest is a veritable bombshell, which should prepare us for this reviewer's comments, below, on the contagiousness of holiness and also for LaCocque's final chapters (13-17), in which the struggle of the historical Jesus and the Christian Christ against the perpetrators of the tragedy that unfolds during the five fateful days from Palm Sunday to Good Friday is exegeted and expounded. Nevertheless, LaCocque follows his assertion that Jesus belonged to the synagogal rather than the priestly form of Judaism with a veritable bombshell when he adds in a footnote to his assigning Jesus to the synagogal form of Judaism, by which he means proto-Rabbinic Judaism,[11] "In a tour de force the author of Hebrews hails Jesus Christ as the high priest!" Chapter 3, "Son of Man/Son of God", argues that "by using indirectness as a rhetorical device, Jesus acknowledges the transcendence of notions like the kingdom of God and of titles like Son of Man and Son of God, notions and titles that he is in the I process i of fulfilling with his person. The untitled fifth division of Chapter 5 (pp. 95-100) reflects on several issues that impinge upon other subjects in the chapter: the centrality of love in Jesus's message; consequences of Jesus's expanding the boundaries of purity; Jesus's attitude to gentiles; and Jesus's attitude to the various Jewish sects in his time. On the other hand, LaCocque explains, "this [book]... can ignore neither the total Jewishness of the Nazarene nor his ultimate claim to be I verus Israel i ."[63] In the context of making the case that the title I Jesus the Central Jew i describes the historical Jesus and his timeless message, LaCocque's use of Hebrew and Greek philology to debunk the belief in the virgin birth is far more than a clever aside in deference to his own liberal Protestant demythologizing of that belief. [Extracted from the article]
- Published
- 2019
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14. Second order Moller-Plesset perturbation theory without basis set superposition error.
- Author
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Mayer, I. and Valiron, P.
- Subjects
PERTURBATION theory ,SUPERPOSITION principle (Physics) ,BIORTHOGONAL systems ,HAMILTONIAN systems - Abstract
Examines a second order Moller-Plesset perturbation theory free of the basis set superposition errors. Use of biorthogonal perturbation theory to obtain the first order wave function; Calculation of matrix elements in generalized Hylleraas functionals; Indication of differences between the Chemical Hamiltonian Approach and the counterpoise schemes.
- Published
- 1998
- Full Text
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15. Influence of wood extractives on two-component polyurethane adhesive for structural hardwood bonding.
- Author
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Bockel, S, Mayer, I, Konnerth, J, Niemz, P, Swaboda, C, Beyer, M, Harling, S, Weiland, G, Bieri, N, and Pichelin, F
- Subjects
WOOD products ,ADHESIVES ,HARDWOODS ,FOURIER transform infrared spectroscopy ,ADHESION - Abstract
When bonding wood for structural applications, the wood-adhesive bond is influenced by a variety of factors. Besides the physical and mechanical properties of wood species, their chemical composition, e.g. wood extractives, can play a role in bonding wooden surfaces. A two-component polyurethane system (2C PUR) was chosen to better adapt to the current adhesion problem. The influence of extractives on crosslinking was determined by Attenuated Total Reflection-Fourier Transform Infrared Spectrometer (ATR-FTIR) and on the rheological behavior in terms of gel point and storage modulus. Therefore, 2C PUR was mixed with 10% of eight common wood extractives separately. Furthermore, the mechanical properties of beech wood (Fagus sylvatica L.) bonded with extractive enriched adhesive were tested by means of tensile shear strength tests and evaluation of wood failure. These results of ATR-FTIR clearly show that the majority of crosslinking was terminated after 12 hr. Acetic acid and linoleic acid expedited the isocyanate conversion during the first 2.5 hr. The curing in terms of gel point and storage modulus of 2C PUR was accelerated by starch, gallic acid, linoleic acid, and acetic acid. Heptanal, pentanal, 3-carene, and limonene decelerated the curing. All extractives lowered the storage modulus determined after 12 hr. The bonding of beech wood with extractive-adhesive blends showed a slight decrease of the mechanical properties, with the exception of a marginal increase in the case of linoleic acid and pentanal. In summary, it can be said that 2C PUR is sensitive to the influence of wood extractives and can therefore be partly held responsible for adhesion problems occurring when extractives in surface-wide and higher contents are available. [ABSTRACT FROM AUTHOR]
- Published
- 2018
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16. Voltados à Europa: Livro de Arautos, De ministerio armorum. Admirar e louvar terras e senhores, em 1416, ao tempo do Concílio de Constança.
- Author
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OLIVÉ, MARC MAYER I.
- Published
- 2018
17. Reproduction biotechnologies in germplasm banking of livestock species: a review.
- Author
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Morrell, J.M. and Mayer, I.
- Abstract
Many biotechnologies are currently used in livestock breeding with the aim of improving reproductive efficiency and increasing the rate of genetic progress in production animals. Semen cryopreservation is the most widely used cryobiotechnology, although vitrification techniques now allow embryos and oocytes to be banked in ever-increasing numbers. Cryopreservation of other types of germplasm (reproductive tissue in general) is also possible, although the techniques are still in the early stages of development for use in livestock species. Although still in their infancy, these techniques are increasingly being used in aquaculture. Germplasm conservation enables reproductive tissues from both animals and fish to be preserved to generate offspring in the future without having to maintain large numbers of living populations of these species. However, such measures need careful planning and coordination. This review explains why the preservation of genetic diversity is needed for livestock and fish, and describes some of the issues involved in germplasm banking. Furthermore, some recent developments in semen handling leading to improved semen cryopreservation and biosecurity measures are also discussed. [ABSTRACT FROM PUBLISHER]
- Published
- 2017
- Full Text
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18. DIGITAL WORKFLOWS FOR RESTORATION AND MANAGEMENT OF THE MUSEUM AFFANDI - A CASE STUDY IN CHALLENGING CIRCUMSTANCES.
- Author
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Herbiga, U., Styhler-Aydın, G., Grandits, D., Stampfer, L., Pontb, U., and Mayer, I.
- Subjects
MUSEUM building design & construction ,MUSEUM maintenance & repair ,CULTURAL property - Abstract
The appropriate restoration of architectural heritage needs a careful and comprehensive documentation of the existing structures, which even elaborates, if the function of the building needs special attention, like in museums. In a collaborative project between the Universitas Gadjah Mada, Yogyakarta, Indonesia and two universities in Austria (TU Wien and the Danube University Krems) a restoration and adaptation concept of the Affandi Museum in Yogyakarta is currently in progress. It provides a perfect case study for the development of a workflow to combine data from a building survey, architectural research, indoor climate measurements and the documentation of artwork in a challenging environment, from hot and humid tropical climate to continuous threads by natural hazards like earthquakes or volcanic eruptions. The Affandi Museum houses the collection of Affandi, who is considered to be Indonesia's foremost Expressionist painter and partly designed and constructed the museum by himself. With the spirit of the artist still perceptible in the complex the Affandi Museum is an important part of the Indonesian cultural heritage. Thus its preservation takes special attention and adds to the complexity of the development of a monitoring and maintenance concept. This paper describes the ongoing development of an approach to a workflow from the measurement and research of the objects, both architectural and artwork, to the semantically enriched BIM Model as the base for a sustainable monitoring tool for the Affandi Museum. [ABSTRACT FROM AUTHOR]
- Published
- 2017
- Full Text
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19. Surveying for architectural students: as simple as possible-as much as necessary.
- Author
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Mayer, I. and Mitterecker, T.
- Subjects
ARCHITECTURAL design ,HISTORIC buildings ,ARCHITECTURE students ,CONSTRUCTION - Abstract
More and more, existing buildings-and particularly historic buildings-are becoming part of the daily business of every architect. Planning and designing in the field of architectural heritage requires not only knowledge of contemporary building techniques, design processes and national and international guidelines, but also a deep understanding of architectural heritage, its evolution and genesis, the building techniques that have been applied, materials used, traditions, etc. In many cases, it is indispensable to perform a detailed building survey and building research to achieve an adequate design concept. The Department of History of Architecture and Building Archaeology of TU Wien has an extensive tradition of building research and over the course of the past 10 years, has developed a teaching workflow to introduce architectural students to building archaeology und surveying methods for building research. A sophisticated, temporally interwoven combination of courses and lectures on different topics related to building archaeology and surveying rapidly gives the architectural students the right tools for this important but often neglected task. [ABSTRACT FROM AUTHOR]
- Published
- 2017
- Full Text
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20. Hermitian ˵chemical″ Hamiltonian: an alternative ab initio method.
- Author
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Mayer, I.
- Published
- 2016
- Full Text
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21. P1310: A ROBUST APPROACH FOR THE GENERATION OF FUNCTIONAL HEMATOPOIETIC PROGENITOR CELL LINES TO MODEL LEUKEMIC TRANSFORMATION.
- Author
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Doma, E., Mayer, I., Hoelbl‐Kovacic, A., Grausenburger, R., Kollmann, K., and Sexl, V.
- Published
- 2022
- Full Text
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22. P1407: CDK6 IN HEMATOPOIETIC STEM CELLS: MORE THAN A CELL CYCLE KINASE.
- Author
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Mayer, I., Doma, E., Prchal‐Murphy, M., Klampfl, T., Kollmann, K., and Sexl, V.
- Published
- 2022
- Full Text
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23. P453: CDK6 DEGRADATION IS IMPEDED BY P16INK4A AND P18INK4C IN AML.
- Author
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Schmalzbauer, B., Thondanpallil, T., Heller, G., Sperl, C.‐M., Mayer, I. M., Knab, V. M., Nebenfuehr, S., Zojer, M., Mueller, A. C., Fontaine, F., Klampfl, T., Sexl, V., and Kollmann, K.
- Published
- 2022
- Full Text
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24. Aproximación al estudio de la presencia del culto de Liber Pater en las provincias romanas danubianas a través de las inscripciones latinas.
- Author
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OLIVÉ, MARC MAYER I.
- Abstract
Liber Pater's worship is especially conspicuous in the Danubian provinces of the Roman Empire. This paper tries to specify the implantation and function of this cult in these provinces, emphasizing the importance of the military component in those. [ABSTRACT FROM AUTHOR]
- Published
- 2017
- Full Text
- View/download PDF
25. Development of medium- and low-density fibreboards made of coconut husk and bound with tannin-based adhesives.
- Author
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Fitzken Da Vinci M. Niro, John, Kyriazopoulos, M., Bianchi, S., Mayer, I., Eusebio, D. A., Arboleda, J. R., Lanuzo, M. M., and Pichelin, F.
- Subjects
FIBERBOARD ,COCONUT ,TANNINS ,ADHESIVES ,ADSORPTION (Chemistry) ,MIMOSA ,EMISSIONS (Air pollution) - Abstract
Fibreboards made of coconut husk and bonded with tannin-based adhesives could represent an affordable building material in the Philippine for the low-income population. Coconut husk is a large available and not full-exploited byproduct of the coconut industry, and suitable tannins could be extracted from the bark of local tree species. Medium-density boards (700–800 kg m−3) were produced at the lab-scale and the influence of pressing cycle parameters, material preconditioning, and tannin adhesive formulation investigated and correlated to the chemical characteristics of the husk. Mimosa tannin adhesives with and without hardener (hexamine) and at different pH were considered. The produced board satisfied the mechanical requirements for the Japanese standard JIS A 5905 (Type 15) and showed also remarkably low-volatile emissions. An initial moisture content of the husk between 9 and 15% was necessary for an efficient adsorption of the adhesive. The presence of silica on the fibre surface enhanced the auto-condensation of tannin molecule reducing the need of hardener in the adhesive formulation. Low-density boards (250–300 kg m−3) were also produced. Their thermal conductivity (0.071–0.082 W m−2K−1) satisfied the requirement for JIS A 5905 Class A insulation boards. [ABSTRACT FROM AUTHOR]
- Published
- 2016
- Full Text
- View/download PDF
26. Restoring rotational invariance of Löwdin populations.
- Author
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Mayer, I.
- Subjects
ATOMIC orbitals ,ROTATIONAL motion ,CARTESIAN coordinates ,ATOMS ,ORTHOGONALIZATION - Abstract
A decade ago it has been realized that Löwdin populations (atomic populations calculated in a Löwdin-orthogonalized basis) are not rotationally invariant if one uses Cartesian d- ( f-) basis orbitals, as is the case for the standard 6-31G* or 6-31G** basis sets. It was shown that the reason for this behavior is that invariance is conserved only if the rotation induces a unitary transformation of the basis orbitals on each atom. Davidson pre-orthogonalizes the basis on every atom separately; then the rotational invariance is restored, but the numbers change wildly. Here the 'best compromise' is proposed, in which one pre-orthogonalizes only those basis orbitals that transform between each other during the rotation. In this manner, the rotational invariance is restored and the numbers remain close to the range obtained by the conventional Löwdin-orthogonalization. It is also demonstrated that the situation with Wiberg indices (bond orders in the Löwdin-orthogonalized basis) is the same as for the populations: the condition of the invariance is the unitary character of the transformations induced by the rotations. In their case, the partial pre-orthogonalization proposed here is adequate, too. [ABSTRACT FROM AUTHOR]
- Published
- 2016
- Full Text
- View/download PDF
27. Size Dependent Male Reproductive Tactic in the Two-Spotted Goby (Gobiusculus flavescens).
- Author
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Utne-Palm, A. C., Eduard, K., Jensen, K. H., Mayer, I., and Jakobsen, P. J.
- Subjects
GENITALIA ,MALE reproductive organs ,SPERMATOZOA ,COMPETITION (Biology) ,HISTOLOGY ,ANATOMY - Abstract
Male investment in testes and sperm duct gland in the polygamous nest breeding two-spotted goby Gobiusculus flavescens (Fabricius) was investigated in relation to time in reproductive season and individual physical parameters. This small teleost fish is most likely the most abundant species found along the rocky shores of the North East Atlantic. The two-spotted goby has a single reproductive season, during which nest-caring males can raise several clutches of offspring. According to the literature the males are on average larger than the females. Here we report for the first time a population showing a reversal of this trend, with males on average being smaller than females, a difference likely caused by a large proportion of small males. Early in the breeding season these small males have typical sneaker characters, with relatively large testes and small seminal duct glands compared to the larger dominant territorial males. The presence of these two alternative male reproductive tactics is confirmed by histological studies, which shows the presence of sperm in the sperm duct glands (SDG) of smaller males, but not in the SDG of intermediate and larger males. To our knowledge, males with typical sneaker characters have not been reported in earlier studied populations of two-spotted goby. Interestingly we found that testes investment declined significantly over the course of the breeding season, and that this reduction was significantly more pronounced in small compared to the large males. Further, a significant increase in seminal duct gland (SDG) mass was observed for the smaller males over the breeding season. We propose that this indicates a possible shift in mating tactic by smaller males from a parasitic to a nest-holding tactic over the course of the breeding season. Thus, the observed size dependent plasticity in investment in SDG over time suggests that the reproductive tactic of G. flavescens is conditional, and possibly influenced by mate availability and male—male competition. [ABSTRACT FROM AUTHOR]
- Published
- 2015
- Full Text
- View/download PDF
28. Hermitian "chemical" Hamiltonian: an alternative ab initio method.
- Author
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Mayer, I.
- Subjects
CHEMICAL energy ,INTEGRALS - Abstract
Some previous results of the present author are combined in order to develop a Hermitian version of the "Chemical Hamiltonian Approach." In this framework the second quantized Born–Oppenheimer Hamiltonian is decomposed into one- and two-center components, if some finite basis corrections are omitted. (No changes are introduced into the one- and two-center integrals, while projective expansions are used for the three- and four-center ones, which become exact only in the limit of complete basis sets.) The total molecular energy calculated with this Hamiltonian can then presented as a sum of the intraatomic and diatomic energy terms which were introduced in our previous "chemical energy component analysis" scheme. The corresponding modified Hartree–Fock–Roothaan equations are also derived; they do not contain any three- and four-center integrals, while the non-empirical character of the theory is conserved. This scheme may be useful also as a "layer" in approaches like ONIOM. [ABSTRACT FROM AUTHOR]
- Published
- 2015
- Full Text
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29. Gaming the interrelation between rail infrastructure and station area development: Part 2 - insights from the serious game ‘SprintCity’.
- Author
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Mayer, I., Meijer, S., Nefs, M., Gerretsen, P., and Dooghe, D.
- Published
- 2010
- Full Text
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30. Shared Vision Planning as Policy Analysis: Opportunities for Shared Learning and Methodological Innovation.
- Author
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Walker, W. E., Mayer, I. S., and Hagen, E. R.
- Published
- 2010
31. Vaccination and triploidy increase relative heart weight in farmed Atlantic salmon, Salmo salar L.
- Author
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Fraser, T W K, Mayer, I, Hansen, T, Poppe, T T, Skjæraasen, J E, Koppang, E O, and Fjelldal, P G
- Subjects
ATLANTIC salmon ,HEART analysis ,CHROMOSOME abnormalities ,DIPLOIDY ,FISH morphology ,PHYSIOLOGY - Abstract
Heart morphology is particularly plastic in teleosts and differs between farmed and wild Atlantic salmon. However, little is known about how different culture practices and sex affect heart morphology. This study investigated how vaccination, triploidy and sex affected heart size and heart morphology (ventricle shape, angle of the bulbus arteriosus) in farmed Atlantic salmon for 18 months following vaccination (from c. 50-3000 g body weight). In addition, hearts were examined histologically after 7 months in sea water. All fish sampled were sexually immature. Vaccinated fish had significantly heavier hearts relative to body weight and a more triangular ventricle than unvaccinated fish, suggesting a greater cardiac workload. Irrespective of time, triploids had significantly heavier hearts relative to body weight, a more acute angle of the bulbus arteriosus and less fat deposition in the epicardium than diploids. The ventricle was also more triangular in triploids than diploids at seawater transfer. Sex had transient effects on the angle of the bulbus arteriosus, but no effect on relative heart weight or ventricle shape. From a morphological perspective, the results indicate that vaccination and triploidy increase cardiac workload in farmed Atlantic salmon. [ABSTRACT FROM AUTHOR]
- Published
- 2015
- Full Text
- View/download PDF
32. The effect of triploidy on the efficacy and physiological response to anesthesia with MS 222 and isoeugenol in Atlantic salmon post-smolts.
- Author
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Fraser, T., Mayer, I., Skjæraasen, J., Hansen, T., and Fjelldal, P.
- Subjects
FISH research ,ATLANTIC salmon ,ANESTHESIA research ,HYDROCORTISONE ,GLUCOSE - Abstract
Sterile triploid fish are increasingly being used in salmon aquaculture and fisheries. For production, welfare, and experimental reasons, it is important to understand the efficacy of anesthetics and the physiological response to anesthesia in triploid fish. The efficacy (time to anesthesia and recovery) of 30, 40, 50, and 80 mg Finquel (MS 222) L and 12.5, 20, and 30 mg (active ingredient) Aqui-S (isoeugenol) L and the acute hematocrit and plasma (cortisol, glucose, osmolality, lactate) response to 30, 50, and 80 mg Finquel L and 12.5 mg Aqui-S L was therefore measured in diploid and triploid post-smolt Atlantic salmon, Salmo salar. Ploidy had no effect on the efficacy of Finquel or Aqui-S. Although triploidy had significant transient effects on all physiological parameters measured following anesthesia, the differences were small and likely biologically negligible with respect to the ability of Atlantic salmon to recover from the range of anesthetics tested. [ABSTRACT FROM AUTHOR]
- Published
- 2014
- Full Text
- View/download PDF
33. INTEGRATION OF THREE DIMENSIONAL DATA FROM UNKOWN ORIGIN ON THE EXAMPLE OF A TRADITIONAL RESIDENTIAL BUILDING IN AL-BALAD, JEDDAH, SAUDI ARABIA.
- Author
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Herbig, U., Mayer, I., Mortada, H., and Rasztovits, S.
- Subjects
DWELLINGS ,OPTICAL scanners ,DATA integration - Abstract
3D Laser scanning technology gained more and more importance for the recording and documentation of architectural heritage. Especially for the survey of heterogeneous surfaces and complex structures it is a fast and reliable option for survey and so appreciated sources for research in architecture. Therefore the integration of laser scanning as a part of the building survey became a kind of standard procedure for objects of different scale, shape, age and origin. In some cases more than one team records an object with different devices using altering approaches. For example a client provides existing data from a part of the object that can't be accessed anymore, but is important to be integrated into the overall survey. The merging of the datasets may become challenging, especially if one survey is not documented in detail, in particular when it comes to the quality of the result. For a research about the traditional architecture of Saudi Arabia a building in the historic part of Jeddah has been surveyed in detail by a team of researchers of the Vienna University of Technology. Within this frame a workshop for students of the King Abdul Aziz about building archaeological research has been conducted. As part of the results consists of two sets of laserscan data, recorded with different laser scanners. Using these data a possible approach for the registration of scan data from different and/or unknown provenance has been developed which will be outlined in this paper. [ABSTRACT FROM AUTHOR]
- Published
- 2014
- Full Text
- View/download PDF
34. An insight into the reproductive biology of the bearded goby Sufflogobius bibarbatus.
- Author
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Utne‐Palm, A. C., Locatello, L., Mayer, I., Gibbons, M. J., and Rasotto, M. B.
- Subjects
GOBIIDAE ,FISH reproduction ,MALE reproductive organs ,FISH nests ,FISH defenses ,SEXUAL behavior in fishes ,FISH habitats - Abstract
Preliminary results obtained from histological analyses of the male reproductive organs, supplemented with field and behavioural data, indicate that Sufflogobius bibarbatus, a small, slow growing gobiid exhibiting low fecundity, which plays an important role in the food web off Namibia, where large areas of the shelf are hypoxic, spawns demersally. Large males defend benthic nests, possibly at the edge of the hypoxic shelf. Male reproductive strategy appears to be flexible, and tentative evidence to suggest that polygyny and sneaking may also occur is presented. [ABSTRACT FROM AUTHOR]
- Published
- 2013
- Full Text
- View/download PDF
35. Triploidy alters brain morphology in pre-smolt Atlantic salmon Salmo salar: possible implications for behaviour.
- Author
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Fraser, T. W. K., Fjelldal, P. G., Skjæraasen, J. E., Hansen, T., and Mayer, I.
- Subjects
ATLANTIC salmon ,BRAIN imaging ,FISH behavior ,DIGITAL images ,AQUACULTURE ,CELL size - Abstract
Total brain mass and the volumes of five specific brain regions in diploid and triploid Atlantic salmon Salmo salar pre-smolts were measured using digital images. There were no significant differences ( P > 0·05) in total brain mass when corrected for fork length, or the volumes of the optic tecta or hypothalamus when corrected for brain mass, between diploids and triploids. There was a significant effect ( P < 0·01) of ploidy on the volume of the olfactory bulb, with it being 9·0% larger in diploids compared with triploids. The cerebellum and telencephalon, however, were significantly larger, 17 and 8% respectively, in triploids compared with diploids. Sex had no significant effect ( P > 0·05) on total brain mass or the volumes of any measured brain region. As the olfactory bulbs, cerebellum and telencephalon are implicated in a number of functions, including foraging ability, aggression and spatial cognition, these results may explain some of the behavioural differences previously reported between diploids and triploids. [ABSTRACT FROM AUTHOR]
- Published
- 2012
- Full Text
- View/download PDF
36. Sobre la posible secuencia uvas et ficus en un fragmento de cerámica de Gayo Valerio Verdulo hallado en el yacimiento de las Eras de San Martín de Alfaro.
- Author
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MAYER I OLIVÉ, Marc
- Subjects
CERAMICS ,LATIN authors ,INSCRIPTIONS ,HISPANIC Americans - Abstract
Copyright of Espacio, Tiempo y Forma: Serie II, Historia Antigua is the property of Editorial UNED and its content may not be copied or emailed to multiple sites or posted to a listserv without the copyright holder's express written permission. However, users may print, download, or email articles for individual use. This abstract may be abridged. No warranty is given about the accuracy of the copy. Users should refer to the original published version of the material for the full abstract. (Copyright applies to all Abstracts.)
- Published
- 2012
- Full Text
- View/download PDF
37. Co-oximetry in clinically healthy dogs and effects of time of post sampling on measurements.
- Author
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Kuleš, J., Mayer, I., Rafaj, R. Barić, Matijatko, V., Kiš, I., Kučer, N., Brkljačić, M., and Mrljak, V.
- Abstract
O bjectives: Co-oximetry is a complex and valuable laboratory method that measures haemoglobin species and oxygenation status by multi-wavelength spectrophotometry. The purpose of this study was to establish reference intervals for clinically healthy dogs and to determine the effect of time of analyses and sex of animals on the accuracy of results. M ethods: Blood was collected from 27 healthy adult dogs of various breeds and sex. Co-oximetry was performed on a CCX co-oximeter that measures eight haemoglobin and oxygen transport related parameters: carboxyhaemoglobin (COHb), deoxyhaemoglobin (HHb), oxyhaemoglobin (O
2 Hb), methaemoglobin (MetHb), total haemoglobin (tHb), oxygen saturation (SO2 %), oxygen content (O2 Ct) and oxygen capacity (O2 Cap). R esults: Results obtained after 2 and 4 hours were not significantly different from those obtained immediately after sampling. But after 48 hours, the results for total haemoglobin, oxygen saturation, oxyhaemoglobin, oxygen content and oxygen capacity were significantly lower, and carboxyhaemoglobin and deoxyhaemoglobin values were significantly higher than determination immediately after sampling. Gender had no significant impact on co-oximetry values. C linical S ignificance: Co-oximetry offers several advantages compared with other methods, including ease of use, increased accuracy and greater differentiation among haemoglobin species. [ABSTRACT FROM AUTHOR]- Published
- 2011
- Full Text
- View/download PDF
38. Extremely localized nonorthogonal orbitals by the pairing theorem.
- Author
-
Zoboki, T. and Mayer, I.
- Subjects
MOLECULAR orbitals ,MOLECULE-molecule collisions ,ELECTRON configuration ,HARTREE-Fock approximation ,DENSITY functionals ,WAVE functions ,APPROXIMATION theory - Abstract
Copyright of Journal of Computational Chemistry is the property of Wiley-Blackwell and its content may not be copied or emailed to multiple sites or posted to a listserv without the copyright holder's express written permission. However, users may print, download, or email articles for individual use. This abstract may be abridged. No warranty is given about the accuracy of the copy. Users should refer to the original published version of the material for the full abstract. (Copyright applies to all Abstracts.)
- Published
- 2011
- Full Text
- View/download PDF
39. Lowdin's pairing theorem and some of its applications.
- Author
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Mayer, I.
- Subjects
QUANTUM theory ,MOLECULE-molecule collisions ,ORTHOGONALIZATION ,MOLECULAR orbitals ,PHYSICS projects ,HARTREE-Fock approximation ,WAVE functions - Abstract
Lowdin's pairing theorem and its extension by Karadakov are briefly overviewed and some less usual applications (outside the original realm of the spin-projected theories) are discussed. These are pertinent to the theory of intermolecular interactions and to the construction of extremely localized, but non-orthogonal, molecular orbitals. [ABSTRACT FROM AUTHOR]
- Published
- 2010
- Full Text
- View/download PDF
40. Some characteristics of sperm motility in European hake ( Merluccius merluccius, L., 1758).
- Author
-
Groison, A.-L., Fauvel, C., Suquet, M., Kjesbu, O. S., Le Coz, J. R., Mayer, I., and Cosson, J.
- Subjects
HAKE ,FISH spermatozoa ,SPERM motility ,LIQUID chromatography ,SALINITY - Abstract
The objective of this paper is to characterize some of the sperm motility parameters in European hake ( Merluccius merluccius), which is considered to be a species with aquaculture potential. The total ATP, ADP and AMP concentrations were determined using high-performance liquid chromatography on hake sperm samples collected during the winter-early spring in the Bay of Biscay (France) (n = 22) and on hake sperm samples collected during the summer-early autumn in waters off Western Norway (n = 5). The Adenylate Energy Charge (AEC) was deduced from these data. Computer Assisted Sperm Analysis (CASA) was used to measure a series of parameters characterizing the motility and the sperm swimming performances. Changes in salinity of the swimming medium affected all the measured motility parameters. The sperm velocity and the straightness of the movement were at maximum when sperm was activated with 100% filtrated sea water (100 SW) but decreased sharply later. When sperm was activated in filtrated sea water (50% diluted with distilled water: 50 SW) the values of these parameters increased (with a lower percentage of active cells) during the first 2.5 min and thereafter decreased slowly. In 50 SW, the initial velocity was lowered but the swimming period lasting 4.5 times longer than in 100 SW (but with a lower percentage of actively swimming cells). Initial sperm motility (percentage of swimming cells) in 100 SW was affected by sperm storage duration. Undiluted sperm could be stored at 4°C for 5 days and still show 13 ± 7% motility; the velocity and straightness of the movement were at maximum at the earliest period of measurement (0.5–1 day of storage) and then decreased gradually to reach their minima after 4 days of storage. Further, both the AEC and ATP content decreased with storage time, with the AEC decreasing from 0.78 ± 0.07 (mean ± SD) at stripping time to 0.20 ± 0.09 after 2 days of storage. Over the same period ATP content decreased from 85 ± 80 to 5 ± 4 nanomoles 10
−9 spermatozoa, these data presenting a high variability. [ABSTRACT FROM AUTHOR]- Published
- 2010
- Full Text
- View/download PDF
41. Calculation of local spins for correlated wave functions.
- Author
-
Mayer, I. and Matito, E.
- Abstract
The recent formula for decomposing the expectation value 〈2〉 of the total spin operator for general (correlated) wave functions has been rewritten in terms of the cumulant and is realized numerically for the first time. The results confirm its conformity with the physical expectations. [ABSTRACT FROM AUTHOR]
- Published
- 2010
- Full Text
- View/download PDF
42. Once Again Masoret in Ezekiel and in Rabbinic Literature: A Rejoinder to Professor Basser.
- Author
-
Yona, Shamir and Gruber, Mayer I.
- Subjects
POST-Biblical Hebrew language ,RABBINICAL literature ,TRADITION (Judaism) in literature ,ETYMOLOGY - Abstract
The article presents a rejoinder by the authors to an article that criticized their article about the etymology and usage of the word masoret (tradition) in Rabbinic literature and the Old Testament Book of Ezekiel that was published in issue 10:2, 2007 of the journal. The authors argue in favor of their reading of the word by pointing out its interpretation in Rabbinic Hebrew.
- Published
- 2008
- Full Text
- View/download PDF
43. Discreet Theologies of Sacred Space: D, Dtr and Jeremiah: What the Mishnah Already Knew and No One Ever Told Us.
- Author
-
Gruber, Mayer I.
- Subjects
BIBLICAL theology ,BIBLICAL hermeneutics - Abstract
The article discusses the origins of biblical theology in the Old Testament Book of Deuteronomy and the Book of Jeremiah. Evolution, scientific history, and biblical criticism are mentioned. The author concludes that biblical theology has been silenced by pseudo-history, but that practitioners of biblical theology could make important contributions to biblical scholarship by showing that the origins of biblical theology can be found in the Mishnah, the Talmud, and other Rabbinic sources.
- Published
- 2008
- Full Text
- View/download PDF
44. Effectiveness of the prevention program for externalizing problem behaviour (PEP) in children with symptoms of attention-deficit/hyperactivity disorder and oppositional defiant disorder – generalization to the real world.
- Author
-
Hautmann, C., Hanisch, C., Mayer, I., Plück, J., and Döpfner, M.
- Subjects
CHILDREN with attention-deficit hyperactivity disorder ,ATTENTION-deficit hyperactivity disorder ,BEHAVIOR disorders in children ,CHILDREN'S health ,CHILD psychology - Abstract
The aim of the present study was to test the effectiveness of the Prevention Program for Externalizing Problem Behaviour (PEP). PEP has already been evaluated as an efficacy study, i.e., with high internal validity. The main concern of the current study was to test the effects of PEP under conditions of high external validity. 58 child therapists of 37 local institutions of the public health system held PEP trainings. The intervention was evaluated by a within-subject control group design with three assessment points, two before (pre1 and pre2) and one immediately after (post) the PEP training. Depending on the type of analysis, 198 up to 277 families with children aged 3–10 years were included. Data were collected by questionnaires and comprised symptomatology of the child and the mother as well as parenting. For parenting and child behaviour problems, changes after treatment were greater than changes during the waiting period. PEP produced effect sizes in the small to moderate range. The results suggest that PEP can be delivered under routine care settings without loss of positive treatment effects. As worse results are often obtained in effectiveness trials, these findings have to be regarded as particularly promising. [ABSTRACT FROM AUTHOR]
- Published
- 2008
- Full Text
- View/download PDF
45. LA VIDA DE PERTINAX Y EL MANUSCRITO PAL. LAT. 899.
- Author
-
OLIVÉ, MARC MAYER I.
- Published
- 2008
- Full Text
- View/download PDF
46. The Meaning of Masoret in Ezek. 20:37 and in Rabbinic Hebrew.
- Author
-
Yona, Shamir and Gruber, Mayer I.
- Subjects
HERMENEUTICS ,RABBINICAL literature ,BIBLE translating - Abstract
The article discusses the meaning of masoret in Ezekiel 20:37 and in Rabbinic Hebrew. It has been stated that the meaning of the term is derived from the verbal root 'sr which means to bind. On the other hand, masoret is interpreted in Rabbinic literature as the customary oral reading of the Scriptural text in the synagogue.
- Published
- 2007
- Full Text
- View/download PDF
47. Towards a possible ab initio molecular mechanics. Transferability of density matrix elements.
- Author
-
Tchougréeff, A. L., Tokmachev, A. M., and Mayer, I.
- Subjects
MOLECULAR structure ,QUANTUM theory ,MATRIX effect ,MOLECULES ,HAMILTONIAN systems ,QUANTUM chemistry - Abstract
Molecular structures are characterized by a large degree of additivity and transferability of various intramolecular interactions determining the shape and energetics of molecules. This property is constantly utilized by the different “molecular mechanics” (MM) schemes which allow one to obtain quite reliable molecular geometries and relative energy values for a wide range of molecular systems, which is especially remarkabke in the light of the simplicity of the assumptions made. Numerous MM schemes presented in the literature use different sets of parameters (force fields, etc.), which are adjusted empirically. The known success of MM models poses two important questions: first, one wishes to understand why do they work at all, and, second, one would like to develop schemes, in which the parameters of MM can be determined theoretically. Such an analysis could also give some deeper insight permitting to predict whether the given MM scheme is expected to be successful if applied to the class of problems actually at hand. From a more pragmatic point of view, having a bridge connecting a quantum mechanical (QM) description of molecular structure with a classical moldel (MM) can help to improve hybrid QM/MM methods by providing a systematic derivation of the form of the junction between the subsystems treated by MM and QM, respectively and by giving a priori estimates of the junction parameters. Our previous studies based on the semiempirical quantum chemical Hamiltonians of MINDO and MNDO types permitted us to draw the conclusion that the success of MM can indeed be understood on the basis of quantum mechanics. The analysis of the geminal-type wave functions constructed by making use of oriented hybrid orbitals showed that the parameters of the wave function and the energy contributions of the individual bonds are indeed well transferable, in good agreement with the simple chemical picture of the systems studied. It seems to be desirable to develop a similar analysis also at the ab initio level of the theory, because that would connect together the chemical and physical description of molecules and explain the observed transferability of molecular interactions more rigorously than semiempirical theories can do it. On the other hand this treatment might be also useful for developing QM/MM junctions in the cases when the QM part of the systems are described at the ab initio level. We report here results of the first step of this analysis: the geminal parameters expressed in a symmetrically orthogonalized optimized minimal basis set exhibit a degree of stability similar to that observed in the semiempirical case. © 2007 Wiley Periodicals, Inc. Int J Quantum Chem, 2007 [ABSTRACT FROM AUTHOR]
- Published
- 2007
- Full Text
- View/download PDF
48. Bond order and valence indices: A personal account.
- Author
-
Mayer, I.
- Subjects
CHEMICAL bonds ,VALENCE (Chemistry) ,QUANTUM theory ,ATOMIC orbitals ,QUANTUM chemistry - Abstract
The paper accounts for the author's activity in developing bond order and valence indices since the early 80s. These indices represent an important conceptual link between the physical description of molecules as systems of electrons and nuclei and the chemical picture of molecules consisting of atoms kept together by bonds. They are also useful for a systematization and interpretation of the results obtained in the quantum chemical calculations, by permitting to extract from the wave function different pieces of information that may be assigned chemical significance. In some cases they can have some predictive power, too. Historically, the prototypes of such indices were introduced in the semiempirical quantum chemistry; the most important developments were Coulson's charge–bond order matrix in the simple Hückel theory and the Wiberg index in the CNDO framework. (Valence indices were also introduced in the semiempirical theory.) The definition of the ab initio bond order index emerged from the asymptotic term of the exchange energy component of the partitioning performed in the framework of the author's so-called “chemical Hamiltonian approach” using a “mixed” second quantization formalism for overlapping basis sets. They can also be introduced by studying the exchange part of the two-particle density (or of the second-order density matrix). Some properties of the bond order indices are discussed and the author's (until now unpublished) proof is also presented, showing the sufficient conditions under which the bond order index of a homonuclear diatomics is equal to the “chemist's bond order,” i.e., the half of the difference between the number of electrons occupying bonding and antibonding orbitals. The ab initio valence indices are also introduced and discussed, and it is stressed that for correlated wave function the same “exchange only” definition of the bond order and valence indices should be used, which was introduced for the SCF case. The recent concept of the “atomic decomposition of identity” is also discussed and it is utilized for introducing bond orders and valences in the framework of the “3D analysis,” when atoms are defined not by their basis orbitals but as regions of the three-dimensional (3D) physical space. Two versions of the 3D analysis are considered—the AIM (atoms in molecules)-type decomposing the space into disjunct atomic domains and the “fuzzy atoms” scheme in which there are no sharp boundaries between the atoms but they exhibit a continuous transition from one to another. © 2006 Wiley Periodicals, Inc. J Comput Chem, 2007 [ABSTRACT FROM AUTHOR]
- Published
- 2007
- Full Text
- View/download PDF
49. Energy partitioning schemes.
- Author
-
Mayer, I.
- Published
- 2006
- Full Text
- View/download PDF
50. A general efficient implementation of the BSSE-free SCF and MP2 methods based on the chemical Hamiltonian approach.
- Author
-
Salvador, P., Asturiol, D., and Mayer, I.
- Subjects
PERTURBATION theory ,MOLECULES ,CHEMICAL templates ,BIOMOLECULES ,CHEMISTRY - Abstract
We describe some details related to a new, general, and efficient implementation of the BSSE-free SCF and second-order Møller–Plesset perturbation theories of intermolecular interactions, based on the “Chemical Hamiltonian Approach” (CHA). The program is applicable for both open-shell and closed-shell systems and for an arbitrary number of interacting subsystems. With the new program the CHA method is faster than the usual “counterpoise correction” scheme for single point calculations, especially for clusters consisting of several molecules. The numerical results provided by these conceptually different schemes, however, have again found to be very close to each other. The CHA scheme is particularly good for providing truly BSSE-free MP2 data for intermolecular potentials. © 2006 Wiley Periodicals, Inc. J Comput Chem 27: 1505–1516, 2006 [ABSTRACT FROM AUTHOR]
- Published
- 2006
- Full Text
- View/download PDF
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