bluuebunny/crossref_metadata_2025_split huggingface dataset:
Upregulation of the Tissue Inhibitor of Metalloproteinase-1 Protein Is Associated With Progression of Human Non–Small-Cell Lung Cancer
Authors: Aljada Ibrahim S. , Ramnath Nithya , Donohue Kathleen , Harvey Shashi , Brooks John J. , Wiseman Sam M. , Khoury Thaer , Loewen Gregory , Slocum Harry K. , Anderson Timothy M. , Bepler Gerold , Tan Dongfeng 
Published: July 2004

Purpose Tissue inhibitors of metalloproteinases (TIMPs) are naturally occurring inhibitors of matrix metalloproteinases (MMPs). It has been shown that TIMP-1 may be a multifunctional protein. Little is known about the role of TIMP-1 in progression and metastasis of human lung cancer (tumor inhibiting or tumor promoting), although studies using a variety of techniques have analyzed the expression of TIMP-1 mRNA and/or protein in human cancers. Patients and Methods We examined the expression of TIMP-1 protein by immunohistochemistry in patients (n = 160) with primary respectable (stage I to IIIA) non–small-cell lung cancer (NSCLC). Results Twenty-seven percent of the tumors (43 of 160) demonstrated elevated expression of this protein. We demonstrate that overexpression of TIMP-1 protein is associated with an adverse outcome. In addition, disease stage, patient's age, and performance status were all significantly related to survival. In multivariate analyses, patients with high TIMP-1 expression had a 90% increased risk of death when compared with those with low expression (relative risk, 1.92; 95% CI, 1.19 to 3.09; P = .008). TIMP-1 expression did not correlate with expression of MMP-2 and MMP-9. Conclusion These results suggest that TIMP-1, independent of its inhibiting activity of MMPs, may have other function(s) critical for NSCLCs. The significance of our results is two-fold. The adverse outcome in patients with overexpression of TIMP-1 indicates its potential prognostic value in NSCLC. Thus, TIMP-1 overexpression may serve to help identify patients with particularly aggressive disease for adjuvant treatments. In addition, the TIMP-1 molecule may represent a novel therapeutic target for treatment of some NSCLCs.
Preparation and Properties of Tetra- and Octa-substituted Phthalocyanines with Cationic Trimethylaniliniumyl Groups
Authors: Sugimori Tamotsu , Nojima Jun , Ozawa Tomohiro , Handa Makoto , Kasuga Kuninobu 
Published: July 2004

Abstract
Substituted magnesium(II) phthalocyanines modified with dimethylaminophenyl and trimethylaniliniumyl groups were prepared and characterized. The tetra- and octa-substituted phthalocyanines with the cationic trimethylaniliniumyl groups were soluble in water, and the octa-substituted one existed as a photoactive monomer in water.
Mode‐selective stereomutation tunneling as compared to parity violation in hydrogen diselenide isotopomers 1,2,3H280Se2
Authors: Gottselig Michael , Quack Martin , Willeke Martin 
Published: July 2004

AbstractWe present quantitative calculations of the mode‐selective stereomutation tunneling in the chiral hydrogen diselenide isotopomers X2Se2 with X = H, D, and T. The torsional tunneling stereomutation dynamics were investigated with a quasi‐adiabatic channel quasi‐harmonic reaction path Hamiltonian approach, which treats the torsional motion anharmonically in detail and all remaining coordinates as harmonic (but anharmonically coupled to the reaction coordinate). We also investigated the influence of the excitation of fundamental modes on the stereomutation dynamics and predict which modes should be promoting or inhibiting. Our stereomutation dynamics results and the influence of parity violation on these are discussed in relation to our recent investigations for the analogous molecules H2O2, HSOH, H2S2, and Cl2S2. The electronic potential energy barrier heights for the torsional motion of hydrogen diselenide are similar to those of HSOH, whereas the torsional tunneling splittings are similar to the corresponding values of HSSH. The ground‐state torsional tunneling splittings calculated here for D2Se2 are of the same order as the parity‐violating energy difference reported by Laerdahl and Schwerdtfeger (Phys. Rev. A 1999, 60, 4439), whereas for T2Se2 the corresponding tunneling splitting is about three orders of magnitude smaller.
Relation between macroscopic and microscopic dielectric relaxation times in water dynamics
Authors: Arkhipov Vladimir I. , Agmon Noam , Arkhipov Vladimir I. 
Published: July 2004

AbstractA simplified derivation for the ratio of macroscopic to microscopic relaxation times of polar liquids is based on the Mori‐Zwanzig projection‐operator technique, with added statistical assumptions. We obtain several useful forms for the lifetime ratio, which we apply to the dynamics of liquid water. Our theoretical single‐molecule relaxation times agree with the second Debye relaxation times as measured by frequency‐domain dielectric spectroscopy of water and alcohols. From the theory, fast relaxation modes couple to the Debye relaxation time, τd, through very large water clusters, and their temperature dependence is similar to that of τd. Slower modes are localized to smaller water clusters and exhibit weaker temperature dependence. This is exemplified by the lifetime ratios measured by time‐domain dielectric spectroscopy and optical Kerr effect spectroscopy, respectively.
Separating the photofragments of randomly oriented symmetric reactants by IR + UV laser pulses: Quantum simulations for FHF− → F + FH + e
Authors: Elghobashi Nadia , Manz Jörn 
Published: July 2004

AbstractA linearly polarized intense few‐cycle infrared (IR) laser pulse causes dynamical symmetry‐breaking of symmetric ions or molecules, e.g., by stretching a selective bond, while compressing the equivalent other one. A well‐timed linearly polarized ultrashort ultraviolet (UV) pulse may then break the selected pre‐excited bond, e.g., the stretched one. The resulting product yield and directionality depend on the molecular orientation relative to the laser polarizations. As a consequence, the IR + UV laser pulses photodissociate preferentially the subset of well‐oriented reactants and drive their photofragments toward predetermined opposite directions, while leaving the other reactants unaffected. This approach to photodissociation and spatial separation of the fragments by IR + UV laser pulses is demonstrated by quantum simulations for the model system FHF‐ → F + FH + e.
Estimates of quantum chemical molecular characteristics for complete basis sets
Authors: Zahradník Rudolf , Šroubková Libuše 
Published: July 2004

AbstractThe large number of quantum chemical procedures and modifications thereof has for decades made difficult the comparison of results from various laboratories. In the realm of nonempirical calculations it has become possible to overcome the most serious source of errors (and simultaneously to contribute to unification of procedures), that is, the truncation of the one‐electron basis set, which concerns all levels ranging from the Hartree‐Fock (HF) to highly correlated levels. In this paper, extrapolations to a complete basis set (CBS) have been carried out by means of the simplest two‐parameter equation (Fi = F∞ + a/ni, where Fi is energy or another molecular characteristic resulting from a calculation with a basis set having ni one‐electron functions, F∞ is the sought‐after characteristic for CBS, and a is a constant). Besides total energies, also HF orbital energies (and related physical characteristics), features of molecular geometry, characteristics derived from the wave function (electric dipole and quadrupole moments), as well as vibrational characteristics acquired on the basis of the Wilson matrix analysis have been studied. Because of the main interest in properties of polyatomic systems, in addition to the coupled‐cluster method (CCSD(T)), systematic attention has been paid to less demanding techniques (HF, density functional theory (DFT), and Møsller‐Plesset second‐order correlation energy correction (MP2)) suitable not only for bigger systems but also for fitting constants of empirical potentials. Besides correlation‐consistent polarized‐valence basis sets (cc‐pVXZ, where X mostly assumes values from 2 through 5), augmented basis sets have been used also for selected systems. Altogether, 39 systems (molecules, ions, radicals, radical‐ions, van der Waals molecules, and an activated complex) have been investigated. In order to keep the length of this paper within reasonable bounds, only illustrative results are presented, with all other results available on request from the authors. As energy and energy changes have a special position among investigated quantities, it is appropriate to mention that linear plots of total energies carried out with simple and augmented basis sets have a common limit for 1/n = 0. The same is true for energy differences (δE) where, moreover, also δE with and without considering the basis set superposition error assumes the same or nearly the same common limit. The result is that a fair estimate of the CBS energy change can be based on mere simple basis set calculations for two sufficiently good basis sets, e.g., TZ and QZ. In the scope of this study, the experience with DZ basis set calculations is not satisfactory, and therefore these calculations should not be included in extrapolations.
One‐dimensional coordination polymers based on first‐row transition metals: A solid‐state study of weak backbone interactions
Authors: Russell Seidel S. , Tabellion Frank M. , Arif Atta M. , Stang Peter J. 
Published: July 2004

AbstractWe present further data on the solid‐state structures of one‐dimensional coordination polymers based upon dipositive transition metal hexafluoro‐acetylacetonate (hfacac) complexes. A variety of linking subunits are employed in order to investigate and probe the relatively weak interactions that make up the backbones of these polymers. Reported in this study are metal complexes containing manganese, zinc, copper, and cobalt and a range of donor building blocks encompassing an array of bonding motifs, including pyridyl—metal, pyridyl(N‐oxide)—metal, and hydrogen bonding. The specific linkers utilized are 4,4′‐dipyridyl N,N′‐dioxide hydrate, 2,5‐bis(4‐ethynylpyridyl)furan, 4,4′‐trimethylenedipyridine, and trans‐1‐(2‐pyridyl)‐2‐(4‐pyridyl)‐ethylene. A detailed discussion of the products is presented, as is a comparison to known compounds of a similar nature. All compounds are characterized via single‐crystal X‐ray diffraction and elemental analysis for the bulk of the sample.
A catalytic route to acyclic chiral building blocks: Applications of the catalytic asymmetric conjugate addition of organozinc reagents to cyclic enones
Authors: Jagt Richard B. C. , Imbos Rosalinde , Naasz Robert , Minnaard Adriaan J. , Feringa Ben L. 
Published: July 2004

AbstractThrough the Cu‐phosphoramidite‐catalyzed asymmetric conjugate addition a number of chiral cyclic enones are available with high ee. Here we report the sequential conjugate addition to these enones as a route towards multisubstituted chiral cyclic ketones. A subsequent Baeyer—Villiger oxidation followed by ring‐opening results in various linear synthons containing multiple stereocenters. This procedure represents a short, catalytic, and highly enantioselective route to a variety of acyclic chiral building blocks.
Reactivity studies of 2,3,5,6‐Tetra(2‐pyridyl) pyrazine (tppz) with first‐row transition metal ions
Authors: Campos‐Fernández Cristian S. , Smucker Bradley W. , Clérac Rodolphe , Dunbar Kim R. 
Published: July 2004

AbstractReactions of 2,3,5,6‐tetra(2‐pyridyl) pyrazine (tppz) with [ML6][X]2 (L = CH3CN, H2O;X = [BF4]−, [ClO4]−, [NO3]− [BArF]−(BArF ‐ B[3,5‐C6H3(CF3)2]4) lead to the high‐yield formation of mononuclear [M(tppz)2]2+, (M = MnII, FeII, CoII, and NiII) and dinuclear [Ni2(tppz)(CH3CN)6]4+ species. The new compounds were fully characterized by X‐ray crystallographic, spectroscopic, and magnetic susceptibility measurements. Surprisingly, the 2:1 M:tppz reactions did not lead to isolation of the dinuclear species except in the case of Ni(II). It was further noted that even in the case of the Ni reactions, the nuclearity of the product depends on the choice of anions and the reaction conditions. Magnetic measurements of the mononuclear species [Co(tppz)2]2+ revealed thermally induced spin‐crossover behavior from a high‐spin S = 3/2 at higher temperatures to a low‐spin S = 1/2 complex at lower temperatures. The dinuclear compound [Ni2(tppz)(CH3CN)6]4+ exhibits a weak anti‐ferromagnetic interaction through the bridging tppz ligand.
‘Undesirable’ and ‘desirable’ shifts in children's responses to repeated questions: age differences in the effect of providing a rationale for repetition
Authors: Howie Pauline , Sheehan Melanie , Mojarrad Tayebeh , Wrzesinska Monika 
Published: July 2004

AbstractThis study examined factors influencing children's tendency to shift responses when questions are repeated within an interview. Forty nine 4–5‐year‐olds and 40 7–8‐year‐olds were questioned about a video they had seen, with questions repeated by the same or a different interviewer. Half the children were given a rationale for question repetition, and half were not. Overall, the older children shifted less than the younger children, and, unlike the younger children, more to misleading than unbiased questions. The rationale did not affect overall shifting, but reduced the probability of ‘undesirable’ shifts (towards inaccuracy) in the younger children, and increased ‘desirable’ shifts (towards accuracy) at both ages. In the younger children, the rationale reduced total number of shifts, but only with the same interviewer, while in the older children the reverse applied. The results suggest developmental progression in the relative contributions of memorial and social/motivational factors to shifting. Implications for investigative interviewing with children are discussed. Copyright © 2004 John Wiley & Sons, Ltd.
The stirred tank reactor polymer electrolyte membrane fuel cell
Authors: Benziger Jay , Chia E. , Karnas E. , Moxley J. , Teuscher C. , Kevrekidis I. G. 
Published: July 2004

AbstractThe design and operation of a differential polymer electrolyte membrane (PEM) fuel cell is described. The fuel cell design is based on coupled stirred tank reactors (STRs) coupled through a membrane; the gas phase in each reactor compartment is well mixed. The characteristic times for reactant flow, gas phase diffusion, and reaction were chosen so that the gas compositions at both the anode and cathode are uniform. The STR PEM fuel cell is one‐dimensional; the only spatial gradients are transverse to the membrane. The cell is used to examine start‐up, and dynamic responses to changes in load, temperature, and reactant flow rates. Multiple time scales in the system's response are found to correspond to water absorption by the membrane, water transport through the membrane, and stress‐related mechanical changes of the membrane. © 2004 American Institute of Chemical Engineers AIChE J, 50: 1889–1900, 2004
Prediction of the limit of the metastable zone in the “CaCO3CO2H2O” system
Authors: Elfil H. , Roques H. 
Published: July 2004

AbstractThe surpassing of the solubility product of the anhydrous forms of calcium carbonate—calcite, aragonite, and vaterite—is not sufficient to induce spontaneous precipitation. The existence of a metastable zone, in the nucleation of the calcium carbonate, is still an experimental phenomenon. A thermodynamic demarcation of the metastable zone in the “CaCO3CO2H2O” system, where only a secondary nucleation can occur, has been delimited for the first time. Through experimental exploration of a large supersaturation field, results obtained by the bubbling method are treated with the use of thermodynamic data of different varieties of CaCO3. At temperatures ranging between 25 and 60°C, a primary nucleation (spontaneous precipitation) occurs when the ionic activity product of the calco–carbonic solution surpasses the solubility product of CaCO3·H2O. No spontaneous nucleation occurs when the ionic activity product stabilizes between the solubility products of calcite and monohydrated calcium carbonate, which means that the solution remains in a metastable state. The metastability can be broken by seeding with calcium carbonate crystals (aragonite in this case) and then the germination is a secondary one. A model for the prediction of the limit of the metastable zone, presented in this report, is in agreement with experimental results. © 2004 American Institute of Chemical Engineers AIChE J, 50: 1908–1916, 2004
Role of fine clays in bitumen extraction from oil sands
Authors: Liu Jianjun , Xu Zhenghe , Masliyah Jacob 
Published: July 2004

AbstractClay minerals such as montmorillonite and kaolinite are considered as fine solids that could adversely affect bitumen extraction from oil sands. Colloidal forces between bitumen and fine clays and between bitumen and bitumen in the presence of montmorillonite clays were measured with an atomic force microscope. Although long‐range repulsive forces between bitumen and kaolinite or montmorillonite were similar, stronger adhesion forces were measured between bitumen and montmorillonite than between bitumen and kaolinite, in particular when calcium ions were present. The presence of montmorillonite clays with calcium addition diminished the adhesive forces between bitumen surfaces. Zeta potential distributions of bitumen droplets and clays, individually or in a mixture, were measured in the presence of 1 mM calcium ions. The results showed that kaolinite clays deposited weakly on the bitumen surface, whereas montmorillonite clays attached strongly to bitumen. Such strong montmorillonite clay attachment set a barrier for bitumen droplets to coagulate with each other and to attach to air bubbles. This behavior accounts for the observed detrimental synergetic effect of montmorillonite clays and calcium ions on bitumen recovery by flotation. © 2004 American Institute of Chemical Engineers AIChE J, 50: 1917–1927, 2004
Property integration: Componentless design techniques and visualization tools
Authors: El‐Halwagi Mahmoud M. , Glasgow Ian M. , Qin Xiaoyun , Eden Mario R. 
Published: July 2004

AbstractStandard techniques for process design are based on tracking individual chemical species. Component material balances are at the heart of any design approach. Nonetheless, many design problems are not component dependent, but are driven by properties. Recently, the concept of clustering has been introduced to enable the conserved tracking of surrogate properties. Hence, the process design can be optimized, based on integrating properties instead of chemical species. Systematic techniques have been developed for this new paradigm of property integration to illustrate its applicability. Property integration is defined as a functionality‐based, holistic approach to the allocation and manipulation of streams and processing units, which is based on tracking, adjusting, assigning, and matching functionalities throughout the process. Revised lever arm rules are devised to allow optimal allocation while maintaining intra‐ and interstream conservation of the property‐based clusters. The property integration problem is mapped into the cluster domain. This dual problem is solved in terms of clusters and then mapped to the primal problem in the property domain. Several new rules are derived for graphical techniques. Particularly, systematic rules and visualization techniques for the identification of optimal mixing of streams and their allocation to units. Furthermore, a derivation of the correspondence between clustering arms and fractional contribution of streams is presented. This correspondence is employed to minimize the usage of fresh resources by minimizing cluster arms. The selection of optimal values of the augmented property index is also developed. Finally, graphical tools are devised for task identification of property adjustment. The new techniques are illustrated using a case study on fiber recovery in papermaking. © 2004 American Institute of Chemical Engineers AIChE J, 50: 1854–1869, 2004
Population and group structure of western lowland gorillas (Gorilla gorilla gorilla) at Lokoué, Republic of Congo
Authors: Gatti Sylvain , Levréro Florence , Ménard Nelly , Gautier‐Hion Annie 
Published: July 2004

AbstractDuring a 17‐month study at the Lokoué clearing in Odzala National Park, Republic of Congo, we identified 377 western lowland gorillas. This population included 31 solitary males, 37 breeding groups, and eight nonbreeding groups. Its age‐ and sex‐class structure was similar to those observed at two other clearings in the same forest block. However, the size of breeding groups varied with site (either clearing or forest sites). At Lokoué, breeding groups (mean size: 8.2 gorillas; range: 3–15) included a single silverback male and, on average, 3.2 adult females. Nonbreeding groups (mean size: 5.5; range: 2–15) were devoid of adult females. Five of the nonbreeding groups were composed predominantly of blackbacks, subadult males, and juveniles, and thus fit the definition of all‐male groups previously observed in mountain gorillas. Our study confirms that 1) one‐male breeding groups are the norm in western gorillas, and 2) all‐male groups occur in this species. Despite frequent changes in members due to migrations of the males, the persistence of these all‐male groups indicates that they may play an important role in the life of migrating males. Variations in population structure, and group composition and type among gorilla populations are discussed. However, a further understanding of the evolution of group‐living in gorillas requires detailed ecological studies conducted in parallel with studies of the population structure and dynamics of these groups. Am. J. Primatol. 63:111–123, 2004. © 2004 Wiley‐Liss, Inc.
Ecological correlates of abundance in the Tana mangabey (Cercocebus galeritus)
Authors: Wieczkowski Julie 
Published: July 2004

AbstractI investigated the ecological correlates of abundance in the Tana mangabey (Cercocebus galeritus), one of the world's most endangered primates, with the goal of recommending management strategies. I systematically selected 31 forest fragments throughout the mangabey's 60‐km distribution along the lower Tana River in southeastern Kenya. Within the 31 fragments, I measured vegetation structure, food abundance, and human forest product use in 107 belt transects, and conducted 370 mangabey surveys. I used a weighted multiple regression analysis to determine whether there was a dependence between the selected forest attributes and the mean number of mangabey groups per fragment. Fragment area and density of trees ≥10 cm diameter at breast height (DBH) were the only variables that significantly correlated with the variation in mangabey abundance. No additional variables were significant when the analysis was limited to forest fragments inside the Tana River Primate National Reserve (TRPNR) or to fragments outside the TRPNR. When I estimated the resources available before recent human forest product use by adding nonharvested and harvested variables, the total basal area of the top 15 food species became significant. This was only within the TRPNR, however. Management, therefore, should focus on increasing forest area, density of trees ≥10 cm DBH, and coverage of food trees throughout the mangabey's distribution. Solutions must be found for the problem of forest clearing, and forest product use must be better managed to protect the habitat of this critically endangered primate. The significance of food abundance only within the TRPNR suggests a need to collect dietary data from mangabey groups in fragments toward the southern limit of the mangabey's distribution, where plant species composition differs from that in fragments in which dietary data have been previously collected. Am. J. Primatol. 63:125–138, 2004. © 2004 Wiley‐Liss, Inc.