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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]

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]

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]

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]

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]

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]

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]

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]

Alterations in the phosphoinositide 3-kinase (PI3K)/AKT pathway are frequently found in cancer and are especially common in breast cancer, where it is estimated that 70% of tumors have some type of genetic alteration that could lead to pathway hyperactivation. A variety of PI3K pathway inhibitors have been developed in an attempt to target this pathway and improve cancer control. One of the challenges in treating patients with PI3K/AKT pathway inhibitors is the associated toxicity from on-target and off-target effects. Such side-effects are common, but reversible, and include hyperglycemia, rash, stomatitis, diarrhea, nausea, and fatigue. As a result, dose reductions, treatment delays, and treatment discontinuation are frequently reported. This impairs not only patients' quality of life but also treatment efficacy. Most side-effects are reversible with drug interruption, since these drugs typically have a short half-life and are manageable with early intervention. An interdisciplinary approach with proactive management of patients receiving PI3K pathway inhibitors should include comprehensive education of patients about the range of toxicities, frequent monitoring, early toxicity recognition, active intervention, as well as prophylactic strategies. [ABSTRACT FROM AUTHOR]

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]

Abstract Bonding of hardwood for structural applications is a complex process. Various factors influence the bond performance and the interface area is considered the most crucial part. The chemical composition of the interface, e.g. wood extractives, is expected to influence the bonding of hardwoods. The subject of this study was to determine the influence of seven model substances that represent common wood extractives on different adhesive systems namely one-component polyurethane, two-component polyurethane, melamine urea formaldehyde and phenol resorcinol formaldehyde. The influence of the model substances on the cross-linking behavior of the adhesives was determined by attenuated total reflection Fourier transform infrared spectroscopy (ATR-FTIR) and on the rheological properties in terms of gel point and storage modulus. In addition, model substances characteristic for selected wood extractives were applied to the surface of European beech wood [ Fagus sylvatica L.] before bonding and consequently tested in tensile shear mode according to EN 302-1. The ATR-FTIR spectra showed an influence of some substances on the crosslinking for all adhesive systems. Further, the curing process was mostly accelerated for phenol resorcinol formaldehyde, while melamine urea formaldehyde and polyurethane showed a less negative change in rheological behavior. The mechanical strength of beech wood bonds at room climate indicated only minor influence of model substances, but samples tested in wet conditions demonstrated a significant effect on some adhesive systems. It was concluded , that polyurethane adhesives degrade by acid substances and melamine urea formaldehyde by starch and gallic acid. Phenol resorcinol formaldehyde system was influenced negatively by starch and acids. [ABSTRACT FROM AUTHOR]

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.

Background: Standard chemotherapy is associated with low response rates and short progression-free survival among patients with pretreated metastatic triple-negative breast cancer. Sacituzumab govitecan-hziy is an antibody-drug conjugate that combines a humanized monoclonal antibody, which targets the human trophoblast cell-surface antigen 2 (Trop-2), with SN-38, which is conjugated to the antibody by a cleavable linker. Sacituzumab govitecan-hziy enables delivery of high concentrations of SN-38 to tumors.Methods: We conducted a phase 1/2 single-group, multicenter trial involving patients with advanced epithelial cancers who received sacituzumab govitecan-hziy intravenously on days 1 and 8 of each 21-day cycle until disease progression or unacceptable toxic effects. A total of 108 patients received sacituzumab govitecan-hziy at a dose of 10 mg per kilogram of body weight after receiving at least two previous anticancer therapies for metastatic triple-negative breast cancer. The end points included safety; the objective response rate (according to Response Evaluation Criteria in Solid Tumors, version 1.1), which was assessed locally; the duration of response; the clinical benefit rate (defined as a complete or partial response or stable disease for at least 6 months); progression-free survival; and overall survival. Post hoc analyses determined the response rate and duration, which were assessed by blinded independent central review.Results: The 108 patients with triple-negative breast cancer had received a median of 3 previous therapies (range, 2 to 10). Four deaths occurred during treatment; 3 patients (2.8%) discontinued treatment because of adverse events. Grade 3 or 4 adverse events (in ≥10% of the patients) included anemia and neutropenia; 10 patients (9.3%) had febrile neutropenia. The response rate (3 complete and 33 partial responses) was 33.3% (95% confidence interval [CI], 24.6 to 43.1), and the median duration of response was 7.7 months (95% CI, 4.9 to 10.8); as assessed by independent central review, these values were 34.3% and 9.1 months, respectively. The clinical benefit rate was 45.4%. Median progression-free survival was 5.5 months (95% CI, 4.1 to 6.3), and overall survival was 13.0 months (95% CI, 11.2 to 13.7).Conclusions: Sacituzumab govitecan-hziy was associated with durable objective responses in patients with heavily pretreated metastatic triple-negative breast cancer. Myelotoxic effects were the main adverse reactions. (Funded by Immunomedics; IMMU-132-01 ClinicalTrials.gov number, NCT01631552.). [ABSTRACT FROM AUTHOR]

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]

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]

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]

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]

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]

It is stressed that the two-centerexchange energy components leadto a significant lowering of the total molecular energy because ofexclusion of self-repulsion, and this is inevitable for covalent bondformation. The success of the two-center bond order index relies onthe fact that it gives a qualitative estimate of this important phenomenon. [ABSTRACT FROM AUTHOR]

Abstract: The definition of bond orders for singlet correlated wave functions is improved by adding a term providing the correct dissociation behaviour if the system dissociates into open-shell fragments. [Copyright &y& Elsevier]

Effective atomic orbitals (AOs) have been calculated by the method of the "fuzzy atoms" analysis by using the numerical molecular orbitals (MOs) obtained from plane-wave DFT calculation, i.e., without introducing any atom-centered functions. The results show that in the case of nonhypervalent atoms there are as many effective AOs with non-negligible occupation numbers, as many orbitals are in the classical minimal basis set of the given atom. This means that, for nonhypervalent systems, it is possible to present the MOs as sums or effective atomic orbitals that resemble very much the atomic minimal basis orbitals of the individual atoms (or their hybrids). For hypervalent atoms some additional orbitals basically of d-type are also of some importance; they are necessary to describe the back-donation to these positive atoms. It appears that the d-type orbitals play a similar role also for strongly positive carbon atoms. The method employed here is also useful to decide whether the use of polarization functions of a given type is a matter of conceptual importance or has only a numerical effect. [ABSTRACT FROM AUTHOR]

Using the concepts of Löwdin pairing theorem, a method is developed to calculate extremely localized, but nonorthogonal, sets of molecular orbitals and their strictly localized counterparts. The method is very suitable to study to what extent a given model of bonding in a given molecule can be considered adequate from the point of view of the actual LCAO-MO (Hartree Fock or DFT) wave function and is expected to be useful for doing local approximations of electron correlation. © 2010 Wiley Periodicals, Inc. J Comput Chem, 2010. [ABSTRACT FROM AUTHOR]

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]

Abstract: Using the concept of the effective minimal basis set introduced some time ago, a proper definition is proposed for the atomic promotion energy in the molecule, which the atom can be assigned after the orbital deformations are introduced but before any bonding, delocalization and charge transfer effects are taken into account. The first pivoting calculations indicate that these promotion energies can be quite substantial and are characteristic for the chemical nature of the atom. [ABSTRACT FROM AUTHOR]

Abstract: Pulse laser deposition (PLD) was used to deposit Mn containing calcium hydroxyapatite (HAMn). The PLD process ensures that the composition of the target and the deposited layer is the same. In some cases additional effort should be made to preserve some volatile components, namely OH. This was ensured by water steam supply. Calcium hydroxyapatite deposited by this method has the same properties as the target in respect to lattice parameters and valence state of Mn, which ensures the fixation between hard tissue and metal implants. This fact makes PLD grown HAMn layer covering implants to be improved for practical use. [ABSTRACT FROM AUTHOR]

Abstract: The expectation value of the total spin operator for general (correlated) wave functions is transformed to a form in which it appears a physically reasonable sum of atomic and diatomic contributions. The general formula obtained reduces to that given previously in the single determinant case, thus is able to describe in a physically correct manner both limiting cases—the closed shell RHF one which is lacking any spins and the strongly correlated case in which the spins may be considered localized on individual atoms. [Copyright &y& Elsevier]

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.

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.

Abstract: Mn-doped β-tricalcium phosphate was prepared by solid state reaction at 1100°C. The crystal structure of Ca2.85Mn0.15(PO4)2, was determined by single crystal X-ray diffraction and found to be rhombohedral, R3c. Unit cell parameters are: a =10.3419(3); c =37.025(3)Å (hexagonal setting), Z =21. Structure refinement data show that from the five Ca positions the Ca(4) site is only half filled and that the Mn2+ ions occupy the hexacoordinated Ca(5) site solely. EPR spectroscopy reveals that manganese in solid solutions Ca3−x Mn x (PO4)2 (x =0.1; 0.28; 0.6) is divalent and supports the structure refinement results that Mn occupies the Ca(5) site with a geometry very near to a regular octahedron. [Copyright &y& Elsevier]

Abstract: Mn-doped carbonated hydroxyapatites (HA) were prepared by precipitation method. Ca-deficient HA samples were obtained by this method with the characteristic hexagonal apatite structure. Scanning transmission electron microscopy (STEM) of two HA samples with two different Mn content has shown that their morphology depends on their Mn content. In case of relatively low (0.73%) Mn content (HAMn1), platelet crystals about micron size and needle-like crystals up to 100nm were observed, while with 1.23% Mn (HAMn2) crystals were smaller, needle-like and with sizes up to 400nm only. Mn-doped TCP samples were prepared by two methods. In one case it was obtained by direct solid-state reaction with the characteristic rhombohedral structure of β-TCP and with composition of Ca2.7Mn0.3(PO4)2. TEM pictures of crystals of this sample were tens of micron and submicron size with visible faces. Crystals of β-TCP obtained by high temperature partial transformation of sample HAMn2 to β-TCP were found by TEM to be smaller, micron sized, drop-like shaped, sensitive to beam radiation. These results indicate that the morphology of Mn doped β-tricalcium phosphate samples depends on the method of their preparation. Morphological properties of HA and TCP are discussed and it is suggested that the smaller and less perfect HA crystals with the higher Mn-content as well as the less perfect TCP crystals obtained by transformation of HA to TCP might be of more biocompatible character. [Copyright &y& Elsevier]

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.

Abstract: It is discussed how the presence of a pair of weakly interacting similar chromophores in a molecule manifests in the framework of the recent scheme in which the description of individual CIS solutions has been simplified by using the singular value decomposition (SVD) method. The criteria are described which permit one to identify a pair of coupled excitations. It is also discussed that one can recover the individual occupied and virtual orbitals of two similar chromophores contributing to a complex overall excitation. [Copyright &y& Elsevier]

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]

The concept of “atomic resolution of identity” has been introduced, leading to a very simple general formalism for generating different decomposition schemes of molecular quantities. Thus, different population analysis and energy partitioning schemes can be treated as special cases of a common framework. © 2005 Wiley Periodicals, Inc. Int J Quantum Chem, 2005 [ABSTRACT FROM AUTHOR]

Abstract: Kahalalide F (KF) is a small natural peptide that showed activity in vitro and in vivo. The dose-limiting toxicity in clinical trials was transaminitis. We investigated the cytotoxicity of KF in cell lines from breast, ovary, prostate and colon cancers, but focused on hepatoma cell lines, performing mechanistic studies in HepG2 (IC50=0.3μM) and PLC/PRF/5C (IC50=5μM). Following KF exposure, HepG2 cells demonstrated profound ATP depletion, associated with cell swelling and cell blebbing, and increased permeability to propidium iodide (PI), annexin V (AV) and release of lactate dehydrogenase (LDH). PLC/PRF/5C cells retained their cell structure, but were permeable to PI and, following exposure to high concentrations of KF, to AV. The pattern of cell permeability is similar to maitotoxin, another small cytotoxic peptide, but the differential effects on the cell membrane induced by KF in HepG2 and PLC/PRF/5C suggest specific interactions with membranes or proteins. This could lead to better drug design aimed at exploiting the potential for cell selectivity. [Copyright &y& Elsevier]

The a priori BSSE‐free chemical Hamiltonian approach (CHA) of computing intermolecular interaction energies usually gives results close to those obtained by the a posteriori counterpoise (CP) basis set superposition error (BSSE) correction scheme of Boys and Bernardi. As the basis set improves, the difference between the results of these BSSE‐corrected methods diminishes much faster than BSSE disappears from the uncorrected interaction energies. Here we try to give a possible explanation of this behavior, by considering two different aspects of interrelations between the two schemes. We present a formal perturbation‐theoretical analysis indicating that the behavior can be rationalized on the basis of observing that BSSE and true intermolecular interactions can be considered additive effects under certain conditions, providing formal justification for the tacit additivity assumption inherent in the CP formalism. We also present an analysis of the alternative interpretations of the CP scheme, which allows one to define the CP‐corrected density matrix, permitting calculation of CP‐corrected quantities for electron density and bond orders. Diagonalizing the CP‐corrected density matrix, one can arrive at one‐electron orbitals, the use of which gives energies close to the CHA‐SCF ones. The results indicate that the two conceptually different BSSE correction schemes corroborate each other not only in the sense of giving close numerical results but also at the level of the theoretical analysis. © 2004 Wiley Periodicals, Inc. Int J Quantum Chem, 2004 [ABSTRACT FROM AUTHOR]

It is discussed that the Löwdin atomic populations (atomic populations computed in a Löwdin-orthogonalized basis) are invariant only under unitary transformations of the basis orbitals centered on the same atom, but not under the general rotational-hybridizational transformations as are the Mulliken populations. As a consequence, if basis sets containing 6 d-orbitals (or 10 f-orbitals, etc.) are used, then the Löwdin populations do not possess correct rotational invariance and equivalent atoms may be assigned different populations. Therefore, usual Löwdin populations are not appropriate tools of analysis if such basis sets are used. No such difficulty arises in the version proposed by Davidson, in which the basis orbitals belonging to the individual atoms are pre-orthogonalized; it, however, gives quite different results than the conventional scheme. [Copyright &y& Elsevier]

A procedure has been devised to calculate bond order (multiplicity) indices, actual valences as well as one- and two-center energy components from the results of ab initio LCAO-CO calculations of polymers. These quantities permit one a deeper physico-chemical insight into the electronic structure of systems studied. As an example, applications to the band gap opening in a polyacetylene chain are presented and discussed. [Copyright &y& Elsevier]

Proper definitions are proposed to calculate interatomic overlap populations, bond order (multiplicity) indices and actual atomic valences from the results of ab initio quantum chemical calculations, 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. The results of test calculations are in agreement with the classical chemical notions, exhibit unexpectedly small basis sensitivity and do not depend too much on the selection of the weight function defining the actual division of the space into ‘fuzzy’ atomic regions. The scheme is applicable on both SCF and correlated levels of theory. A free program is available. [Copyright &y& Elsevier]

A very simple scheme is proposed to present the SCF molecular energy exactly as a sum of one- and two-center (mono- and diatomic) energy components, accounting for the bond formation, non-bonded repulsion, promotion etc. effects on the chemical energy scale. Generalization to the correlated case is expected to be straightforward. [Copyright &y& Elsevier]

The diatomic energy components obtained in the framework of the recent chemical energy component analysis can be further decomposed into terms of different physical origins, reflecting electrostatic, exchange, overlap, etc., effects. The proper definition of the interatomic exchange energy component represented a nontrivial task, however. Here, we considered two possible definitions of that quantity. The first is introduced following the definition of the intermolecular exchange. This seemingly straightforward analogy has been found misleading—it leads to a quantity that vanishes in the limit of an NDO-type integral approximation. The correct definition has been found by analyzing the exchange energy components connected with the delocalized bonding orbitals in a diatomics and generalizing the interatomic exchange energy contribution obtained in this simplest case by the analogy to the respective Coulomb energy component. This definition is adequate for all types of theories, has the correct asymptotic behavior, and exhibits the expected connections with the bond order indices. © 2003 Wiley Periodicals, Inc. Int J Quantum Chem, 2003 [ABSTRACT FROM AUTHOR]

Examines the four passages in the Book of Job, in which reference is made to the defense of Job revealed in the dream vision. Passages in the Book of Job which indicate that the dreamer was Job rather than Eliphaz; Analysis of medieval Jewish liturgical poems/hymns/piyyutim that adumbrate Tur-Sinai's and Ginsberg's interpretation of the account of the dream vision as a defense of Job; Interpretation of "Unetanneh Tokef," one of the earliest four liturgical poems that invoke Job's dream vision in the defense of humankind.

A second-order BSSE-free intermolecular perturbation theory is developed starting from the orbitals and orbital energies obtained by solving the monomer SCF problems and treating electron correlation and intermolecular interaction simultaneously. The unperturbed Hamiltonian is defined as the sum of the monomer Fock operators by taking into account the intermolecular overlap. A second-quantized formalism is used in which the creation and annihilation operators pertaining to the non-orthogonal basis are expanded in terms of analogous ones in an auxiliary orthogonal basis. The first-order wavefunction is calculated by using the BSSE-free CHA Hamiltonian and the second-order energy contribution is determined by using the generalized Hylleraas functional recently proposed by one of us. The sample calculations on helium and water dimers show the applicability of the proposed scheme for most different types of intermolecular interaction. [ABSTRACT FROM AUTHOR]

The expression of the second-order Hylleraas functional is discussed for the case when the Hermitian Born-Oppenheimer Hamiltonian is decomposed into a non-Hermitian unperturbed part and a non-Hermitian perturbation. The result is of importance for developing BSSE-free perturbation theories of intermolecular interactions. [ABSTRACT FROM AUTHOR]

The article presents discussion regarding the literary device of parallelism in the Bible, commenting on the published work of James L. Kugel, as seen in his book "The Idea of Biblical Poetry." Topics discussed include the nature of the inference of a relationship between parallel clauses, analysis of six Biblical passages assembled by author Robert Gordis, and the meaning and distinction between plural and singular pronouns used in Biblical passages.

It is shown that Sadlej’s recent proposition1 for an ‘‘exact’’ exclusion of the basis set superposition (BSS) error is erroneous, because it leads to meaningless results for the interaction of a large and small molecule. After a very brief summary of our recent method for solving the BSS problem, a reply is also given to Sadlej’s criticism1 about it. [ABSTRACT FROM AUTHOR]