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11.
N. S. Malyshev V. V. Kuverova G. K. Ozerov G. V. Golubkov M. G. Golubkov S. O. Adamson 《Russian Journal of Physical Chemistry B, Focus on Physics》2017,11(1):77-82
A method taking into account valence (non-Rydberg) and dissociative configurations has been developed for calculation of potential energy surfaces of the NO molecule in an intense IR radiation field. The resonance rovibronic structure of the Rydberg molecule–laser field quantum system has been analyzed within the steady-state formalism of the radiation collision matrix using multi-channel quantum defect theory. Special conditions for field control of predissociation involving intermediate Rydberg and valence states have been formulated. 相似文献
12.
J. Adamson 《Applied Mathematical Modelling》1984,8(4):231-237
A general method is described for computing an orthogonal mesh fitted to a two-dimensional physical domain with arbitrary closed boundary. The method allows optimum control of mesh spacing through the introduction of arbitrary (with weak constraints) ‘packing’ functions into the elliptic governing equations. Two particular aspects are addressed: first, the condition on a scaling factor which normalizes the mesh aspect ratio; second, the condition for avoiding run-out of the mesh beyond the boundaries of the physical domain.Conversion of the equations to finite difference form and appropriate iterative techniques are discussed. Finally applications of the method in the context of flow across a bundle of rods are presented. 相似文献
13.
R. E. Goldsberry M. J. Adamson R. F. Reinisch 《Journal of polymer science. Part A, Polymer chemistry》1973,11(10):2401-2421
The synthesis of poly(diphenylsiloxy)arylazines and the preparation of the necessary aromatic aldehyde and azine precursors are described. This new family of polymers was prepared by a modified melt-condensation reaction of hydroxyl-substituted phenyl-and naphthylazines with bis(anilino)diphenylsilane. The resulting polymers have been characterized by elemental analysis, gel-permeation chromatography, vapor-phase osmometry, and absorption spectroscopy. Assignment of a polymer backbone composed of alternating diphenylsiloxane and arylazine moieties was made on the basis of the infrared absorption bands and by comparison of the fluorescence and absorption spectra of the polymers with those of model compounds. The molecular weight of the polymers was found to depend on temperature, reaction time, and the ratio of monomers. The formation of low molecular weight products was avoided by maintaining reaction temperatures below the decomposition point of the arylazine and by keeping the ratio of silylamine to arylazine at about 3:1. Molecular weights as high as 38,000 and extents of conversion of 85% were obtained by the described melt condensation procedure. The molecular weight of another member of the family was increased from 4600 to 8100 by a post-polymerization scheme, involving the reaction of aromatic hydroxyl and anilinosilane endgroups. Significant crosslinking via ortho hydroxyl groups during the polymerization of tetrahydroxyarylazines can be ruled out because of the solubility of the polymers in chloroform or tetrahydrofuran and on the basis of their fluorescence spectrum. 相似文献
14.
15.
Michael DG Adamson P Alexopoulos T Allison WW Alner GJ Anderson K Andreopoulos C Andrews M Andrews R Arms KE Armstrong R Arroyo C Auty DJ Avvakumov S Ayres DS Baller B Barish B Barker MA Barnes PD Barr G Barrett WL Beall E Becker BR Belias A Bergfeld T Bernstein RH Bhattacharya D Bishai M Blake A Bocean V Bock B Bock GJ Boehm J Boehnlein DJ Bogert D Border PM Bower C Boyd S Buckley-Geer E Bungau C Byon-Wagner A Cabrera A Chapman JD Chase TR Cherdack D Chernichenko SK Childress S Choudhary BC 《Physical review letters》2006,97(19):191801
This Letter reports results from the MINOS experiment based on its initial exposure to neutrinos from the Fermilab NuMI beam. The rates and energy spectra of charged current nu(mu) interactions are compared in two detectors located along the beam axis at distances of 1 and 735 km. With 1.27 x 10(20) 120 GeV protons incident on the NuMI target, 215 events with energies below 30 GeV are observed at the Far Detector, compared to an expectation of 336+/-14 events. The data are consistent with nu(mu) disappearance via oscillations with |Delta(m)2/32|=2.74 +0.44/-0.26 x10(-3)eV(2) and sin(2)(2theta(23))>0.87 (68% C.L.). 相似文献
16.
Shao Y Molnar LF Jung Y Kussmann J Ochsenfeld C Brown ST Gilbert AT Slipchenko LV Levchenko SV O'Neill DP DiStasio RA Lochan RC Wang T Beran GJ Besley NA Herbert JM Lin CY Van Voorhis T Chien SH Sodt A Steele RP Rassolov VA Maslen PE Korambath PP Adamson RD Austin B Baker J Byrd EF Dachsel H Doerksen RJ Dreuw A Dunietz BD Dutoi AD Furlani TR Gwaltney SR Heyden A Hirata S Hsu CP Kedziora G Khalliulin RZ Klunzinger P Lee AM Lee MS Liang W Lotan I Nair N Peters B Proynov EI Pieniazek PA Rhee YM 《Physical chemistry chemical physics : PCCP》2006,8(27):3172-3191
Advances in theory and algorithms for electronic structure calculations must be incorporated into program packages to enable them to become routinely used by the broader chemical community. This work reviews advances made over the past five years or so that constitute the major improvements contained in a new release of the Q-Chem quantum chemistry package, together with illustrative timings and applications. Specific developments discussed include fast methods for density functional theory calculations, linear scaling evaluation of energies, NMR chemical shifts and electric properties, fast auxiliary basis function methods for correlated energies and gradients, equation-of-motion coupled cluster methods for ground and excited states, geminal wavefunctions, embedding methods and techniques for exploring potential energy surfaces. 相似文献
17.
Natasha S. Adamson Ashton G. Theakstone Lachlan C. Soulsby Egan H. Doeven Emily Kerr Conor F. Hogan Paul S. Francis Lynn Dennany 《Chemical science》2021,12(28):9770
We present a new approach to explore the potential-dependent multi-colour co-reactant electrochemiluminescence (ECL) from multiple luminophores. The potentials at both the working and counter electrodes, the current between these electrodes, and the emission over cyclic voltammetric scans were simultaneously measured for the ECL reaction of Ir(ppy)3 and either [Ru(bpy)3]2+ or [Ir(df-ppy)2(ptb)]+, with tri-n-propylamine as the co-reactant. The counter electrode potential was monitored by adding a differential electrometer module to the potentiostat. Plotting the data against the applied working electrode potential and against time provided complementary depictions of their relationships. Photographs of the ECL at the surface of the two electrodes were taken to confirm the source of the emissions. This provided a new understanding of these multifaceted ECL systems, including the nature of the counter electrode potential and the possibility of eliciting ECL at this electrode, a mechanism-based rationalisation of the interactions of different metal-complex luminophores, and a previously unknown ECL pathway for the Ir(ppy)3 complex at negative potentials that was observed even in the absence of the co-reactant.Exploration of potential-dependent, multi-colour co-reactant electrochemiluminescence from multiple luminophores at the working and counter electrodes reveals new pathways to emission. 相似文献
18.
Adamson P Andreopoulos C Arms KE Armstrong R Auty DJ Ayres DS Baller B Barr G Barrett WL Becker BR Belias A Bernstein RH Bhattacharya D Bishai M Blake A Bock GJ Boehm J Boehnlein DJ Bogert D Bower C Buckley-Geer E Cavanaugh S Chapman JD Cherdack D Childress S Choudhary BC Coleman SJ Culling AJ de Jong JK Diwan MV Dorman M Dytman SA Escobar CO Evans JJ Falk Harris E Feldman GJ Frohne MV Gallagher HR Goodman MC Gouffon P Gran R Grashorn EW Grossman N Grzelak K Habig A Harris D Harris PG 《Physical review letters》2008,101(15):151601
A search for a sidereal modulation in the MINOS near detector neutrino data was performed. If present, this signature could be a consequence of Lorentz and CPT violation as predicted by the effective field theory called the standard-model extension. No evidence for a sidereal signal in the data set was found, implying that there is no significant change in neutrino propagation that depends on the direction of the neutrino beam in a sun-centered inertial frame. Upper limits on the magnitudes of the Lorentz and CPT violating terms in the standard-model extension lie between 10(-4) and 10(-2) of the maximum expected, assuming a suppression of these signatures by a factor of 10(-17). 相似文献
19.
We have developed an on-line computer-controlled sensor, based on ultrasound reflection measurements, to determine the product of the viscosity and density of a liquid or slurry for Newtonian fluids and the shear impedance of the liquid for non-Newtonian fluids. A 14 MHz shear wave transducer is bonded to one side of a 45-90 degrees fused silica wedge and the base is in contract with the liquid. Twenty-eight echoes were observed due to the multiple reflections of an ultrasonic shear horizontal (SH) wave within the wedge. The fast Fourier transform of each echo was obtained for a liquid and for water, which serves as the calibration fluid, and the reflection coefficient at the solid-liquid interface was obtained. Data were obtained for 11 sugar water solutions ranging in concentration from 10% to 66% by weight. The viscosity values are shown to be in good agreement with those obtained independently using a laboratory viscometer. The data acquisition time is 14s and this can be reduced by judicious selection of the echoes for determining the reflection coefficient. The measurement of the density results in a determination of the viscosity for Newtonian fluids or the shear wave velocity for non-Newtonian fluids. The sensor can be deployed for process control in a pipeline, with the base of the wedge as part of the pipeline wall, or immersed in a tank. 相似文献
20.
S. O. Adamson D. D. Kharlampidi A. A. Preobrazhenskaya A. I. Dement’ev 《Russian Journal of Physical Chemistry B, Focus on Physics》2017,11(6):894-902
The parameters of the lowest 2S resonance state of the He? system were calculated using the Coulomb potential stabilization method. It was found that the errors of the resonance energy and width have the same character as that in the earlier studied two-electron systems H?, He, and Li+. It was shown that the errors can be minimized using a single-electron basis sets, which provides the best reproduction of the low-lying states of the helium atom. 相似文献