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1.
V Correcher J Garcia-Guinea FJ Valle-Fuentes 《Journal of Thermal Analysis and Calorimetry》2006,83(2):439-444
In
this paper, novel results on the blue thermally stimulated luminescence (TSL)
emission of ulexite (NaCaB5O6(OH)6·5H2O)
have been studied. The four maxima appearing at 60, 110, 200 and 240°C
on the TSL glow curves of this borate could be respectively associated to:
(i) the first dehydration (NaCaB5O6(OH)6·5H2O→NaCaB5O6(OH)6·3H2O),
(ii) the creation-annihilation of the three-hydrated
phase, (iii) the Na-coordinated chains
dehydroxylation and the starting point of the alkali self-diffusion through
the lattice and (iv) the amorphisation
of the lattice. These results are fairly well correlated with the differential
thermal analyses (DTA), in situ thermal observations under environmental scanning
electron microscope (TESEM) and thermal X-ray diffraction (TXRD) techniques. 相似文献
2.
3.
Abachi S Akerlof C Baringer P Blockus D Brabson B Brom J Bylsma BG Chapman J Cork B DeBonte R Derrick M Errede D Gan KK Jung C Ken MT Koltick D Kooijman P Loeffler FJ Loos JS Low EH McIlwain RL Meyer DI Miller DH Musgrave B Neal H Ng CR Nitz D Ogren H Paik HW Price LE Rangan LK Repond J Rust DR Shibata EI Sugano K Thun R Tschirhart R 《Physical review letters》1987,59(22):2519-2522
4.
Abachi S Baringer P Bylsma BG DeBonte R Koltick D Loeffler FJ Low EH McIlwain RL Miller DH Ng CR Rangan LK Shibata EI Derrick M Gan KK Kooijman P Loos JS Musgrave B Price LE Repond J Sugano K Weiss JM Wood DE Blockus D Brabson B Brom J Jung C Ogren H Rust DR Akerlof C Chapman J Errede D Kesten P Meyer DI Nitz D Seidl AA Thun R Willutzky M Cork B 《Physical review letters》1986,57(16):1990-1993
5.
The implementation of a hybrid QM-MM approach combining ab initio and density functional methods of TURBOMOLE with the molecular mechanics program package CHARMM is described. An interface has been created to allow data exchange between the two applications. With this method the efficient multiprocessor capabilities of TURBOMOLE can be utilized with CHARMM running as a single processor application. Therefore, features of nonparallel running code in CHARMM like the TRAVEL module for locating saddle points or VIBRAN for the calculation of second derivatives can be exploited by running the CPU intensive QM calculations in parallel. To test the methodology, several small systems are studied with both Hartree-Fock and density functional methods and varying QM-MM boundaries. Also, the computationally efficient RI-J method has been examined for use in QM-MM applications. A B(12) cofactor containing cobalt has been studied, to examine systems with a large QM region and transition metals. All tested methods perform satisfactory in comparison with pure quantum calculations. Additionally, algorithms for the characterization of saddle points have been tested for their potential use in QM-MM problems. The TRAVEL module of CHARMM has been applied to the Menshutkin reaction in the condensed phase, and a saddle point was located. This saddle point was verified by calculation of a steepest descent path connecting educt, transition state, and product, and by calculation of vibrational modes. 相似文献
6.
7.
Beltrami I Bylsma BG DeBonte R Gan KK Koltick D Loeffler FJ Low EH McIlwain RL Miller DH Ng CR Ong PP Rangan LK Shibata EI Wilson RJ Derrick M Fernandez E Fries R Hyman L Kooijman P Loos JS Musgrave B Price LE Schlereth J Sugano K Weiss JM Wood DE Baranko G Baringer P Blockus D Brabson B Forden GE Gray SW Jung C Neal H Ogren H Rust DR Valdata-Nappi M Akerlof C Bonvicini G Chapman J Errede D Harnew N Kesten P Kooijman S Meyer DI Nitz D Rubin D Seidl AA Thun R Trinko T Willutzky W Cork B Keller L 《Physical review letters》1985,54(16):1775-1778
8.
9.
10.
M. Derrick K. K. Gan P. Kooijman J. S. Loos B. Musgrave L. E. Price J. Repond K. Sugano M. Valdata-Nappi D. Blockus B. Brabson J. -M. Brom C. Jung H. Ogren D. R. Rust C. Akerlof J. Chapman D. Errede M. T. Ken D. I. Meyer D. Nitz R. Thun R. Tschirhart S. Abachi P. Baringer B. G. Bylsma R. DeBonte D. Koltick F. J. Loeffler E. H. Low R. L. McIlwain D. H. Miller C. R. Ng L. K. Rangan E. I. Shibata B. Cork 《Zeitschrift fur Physik C Particles and Fields》1987,35(3):323-328
The charged particle multiplicity distributions for two-jet events ine + e ? annihilation at 29 GeV have been measured using the High Resolution Spectrometer at PEP. A Poisson distribution describes the data for both the complete event and for the single jets. In addition, no correlation is observed between the multiplicities in the two jets of an event. For fixed values of the prong number of the complete event, the multiplicity sharing between the two jets is in good agreement with a binomial distribution. The rapidity gap distribution is exponential with a slope equal to the mean rapidity density. These observations, which are consistent with a picture of independent emission of single particles, are contrasted to the results from soft hadronic collisions and conclusions are drawn about the nature of clusters. 相似文献