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991.
Melvyn Rowen Churchill David George Churchill My Hang Vo Huynh Kenneth J. Takeuchi Alison J. Distefano Donald L. Jameson 《Journal of chemical crystallography》1999,29(6):659-665
The species 1,1-di(pyrazol-1-yl)cyclohexane, C12H16N4, crystallizes in the monoclinic space group P21/c with a = 8.340(2), b = 14.281(5), c = 10.153(3) Å, = 106.86(2)°, and Z = 4. The cyclohexane moiety has the chair conformation. The congener, 1,1-di(pyrazol-1-yl)cyclopentane, C11H14N4, while not isomorphous, also crystallizes in space group P21/c with a = 14.350(2), b = 6.776(1), c = 11.043(2) Å, = 100.68(1)°, and Z = 4. The cyclopentane ring has a conformation in which four carbon atoms are essentially coplanar, while the fifth (that with the two pyrazolyl substituents) lies 0.63 Å from this plane, resulting in a bend of 41.3° across the C(2)···C(5) vector. The hydrogen atoms in each structure were located directly and their coordinates refined. 相似文献
992.
Edward E. Flagg Donald L. Schmidt 《Journal of polymer science. Part A, Polymer chemistry》1972,10(11):3429-3446
A series of coordination polymers, poly[bis(phosphinatoalanyl)phosphonates], [X(Y)AlOP(R)(O)OAl(Y′)(X′)]n, were synthesized in which the terminal alanyl substituents (X,Y,X,′Y′) consisted of phosphinato (OPRR′O) or fluoro (F) moieties. The properties of the polymers were primarily dependent upon the type of terminal substituent and the hydrocarbon moieties (R,R′) on phosphorus. Polymers with four phosphinato moieties gave molecular weights M?n to 120000 with intrinsic viscosities [η] from 1.5 to 18; the corresponding solids were partially crystalline, melted before decomposition, and were film-forming when larger phosphorus substituents were incorporated. Sequential replacement of the phosphinato moieties with fluorine resulted in molecular weights below 10000 and low viscosities. The properties of the polymers are examined, and the roles of substituents on probable structures are discussed. 相似文献
993.
Robert E. Tuzun Donald W. Noid Bobby G. Sumpter Christopher E. Wozny 《Macromolecular theory and simulations》1997,6(5):855-880
Significant advances in molecular simulation methodology over the past decade have greatly reduced the traditional size-timescale bottleneck in molecular dynamics calculations. The development of the geometric statement function method allows for systems up to several hundred thousand atoms to be simulated for up to several nanoseconds in reasonable times on standard workstations. For constant energy simulations, the use of symplectic integrators ensures accurate dynamics, even at long simulation times, without velocity or other artificial rescaling schemes. Finally, new methods of frequency estimation allow for accurate vibrational mode frequency calculations even in the presence of chaotic motion on time scales twenty times shorter than the standard fast Fourier transform, with an additional improvement in the sensitivity of the results when initial dynamics conditions are carefully chosen. 相似文献
994.
Mohamed H Russo AP Szarowski DH McDonnell E Lepak LA Spencer MG Martin DL Caggana M Turner JN 《Journal of chromatography. A》2006,1111(2):214-219
In lab-on-a-chip applications, filtration is currently performed prior to sample loading or through pre-cast membranes adhered to the substrate. These membranes cannot be patterned to micrometer resolution, and their adhesion may be incompatible with the fabrication process or may introduce contaminants. We have developed an on-chip separation process using a biocompatible polymer that can be patterned and has controllable molecular rejection properties. We spun cast cellulose acetate (CA) membranes directly onto silicon wafers. Characterization of the molecular flux across the membrane showed that molecular weight and charge are major factors contributing to the membranes' rejection characteristics. Altering casting conditions such as polymer concentration in the casting solution and the quenching-bath composition and/or temperature allowed control of the molecular weight cut-off (MWCO). Three MWCOs; 300, 350, and 700 Da have been achieved for non-linear molecules. Molecular shape is also very important as much higher molecular weight single-stranded DNA was electrophoresed across the membranes while heme with a similar negative charge density was rejected. This was due to DNA's small molecular cross section. This is an important result because heme inhibits polymerase chain reactions (PCR) reducing the detection and characterization of DNA from blood samples. 相似文献
995.
Donald E. Catlin 《International Journal of Theoretical Physics》1968,1(3):285-297
If one supposes a quantum logicL to be a -orthocomplete, orthomodular partially ordered set admitting a set of -orthoadditive functions (called states) fromL to the unit intervals [0, 1] such that these states distinguish the ordering and orthocomplement onL, then the observables onL are identified withL-valued measures defined on the Borel subsets of the real line. In this structure (and without the aid of Hilbert space formalism) the author shows that (1) the spectrum of an observable can be completely characterised by studying the observable (A–)–1, and (2) corresponding to every observableA there is a spectral resolution uniquely determined byA and uniquely determiningA. 相似文献
996.
Variants of Karmarkar's algorithm are given for solving linear programs with unknown optimal objective valuez
*. These new methods combine the approach of Goldfarb and Mehrotra for relaxing the requirement that certain projections be computed exactly with the approach of Todd and Burrell for generating an improving sequence of lower bounds forz
* using dual feasible solutions. These methods retain the polynomial-time complexity of Karmarkar's algorithm.This research was supported in part by NSF Grants DMS-85-12277 and CDR-84-21402, and ONR Contract N0014-87-K0214. 相似文献
997.
Donald W. Barnes 《Mathematische Zeitschrift》1967,101(5):343-349
998.
A practical and efficient protocol for the three-step synthesis of (S)-N-ethoxycarbonyl-alpha-methylvaline 3 is described which utilizes readily available commercial starting materials. The key transformations involve resolution-crystallization of tartrate salt 6 followed by a one-pot procedure for the preparation of 3 which is isolated as the dicyclohexylamine salt in 45% overall yield and in 91-95% ee. 相似文献
999.
Donald L. Thompson 《Chemical physics letters》1981,84(2):397-400
State-to-state energy transfer cross sections for Ar + HF (v = 2, 4, and 6; J = 4, 6, 8, and 10) were computed using quasiclassical trajectories. Rotational energy transfer is invariant with increasing v, but vibrational energy transfer is significantly enhanced by increasing J. 相似文献
1000.
Kyoung Chul Park Prof. Dr. Preecha Kittikhunnatham Dr. Jaewoong Lim Grace C. Thaggard Yuan Liu Dr. Corey R. Martin Dr. Gabrielle A. Leith Donald J. Toler Dr. An T. Ta Dr. Nancy Birkner Dr. Ingrid Lehman-Andino Dr. Alejandra Hernandez-Jimenez Dr. Gregory Morrison Dr. Jake W. Amoroso Prof. Dr. Hans-Conrad zur Loye Dr. Dave P. DiPrete Dr. Mark D. Smith Prof. Dr. Kyle S. Brinkman Prof. Dr. Simon R. Phillpot Prof. Dr. Natalia B. Shustova 《Angewandte Chemie (International ed. in English)》2023,62(5):e202216349
A novel series of heterometallic f-block-frameworks including the first examples of transuranic heterometallic 238U/239Pu-metal–organic frameworks (MOFs) and a novel monometallic 239Pu-analog are reported. In combination with theoretical calculations, we probed the kinetics and thermodynamics of heterometallic actinide(An)-MOF formation and reported the first value of a U-to-Th transmetallation rate. We concluded that formation of uranyl species could be a driving force for solid-state metathesis. Density of states near the Fermi edge, enthalpy of formation, band gap, proton affinity, and thermal/chemical stability were probed as a function of metal ratios. Furthermore, we achieved 97 % of the theoretical maximum capacity for An-integration. These studies shed light on fundamental aspects of actinide chemistry and also foreshadow avenues for the development of emerging classes of An-containing materials, including radioisotope thermoelectric generators or metalloradiopharmaceuticals. 相似文献