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61.
Ben Brüggemann Petter Persson Hans-Dieter Meyer Volkhard May 《Chemical physics》2008,347(1-3):152-165
A theoretical scheme is presented to calculate non-linear optical spectra of molecules in solution. Starting with electronic structure calculations of the ground and excited state, a subset of vibrational coordinates exhibiting the largest Huang–Rhys factors is assigned. It is used to set up a model Hamiltonian for density matrix multi configurational time-dependent Hartree (MCTDH) calculations. The expression derived for the dissipative part of the equation of motion goes beyond the earlier used Lindblad-form. In order to calculate the non-linear response the electric field strength is introduced into the density matrix equations used to directly determine the polarization. The whole scheme is applied to perylene as a reference case. 相似文献
62.
A systematic approach is presented to describe nonresonant multiphoton transitions, i.e., transitions between two electronic states without the presence of additional intermediate states resonant with the single-photon energy. The method is well suited to describe femtosecond spectroscopic experiments and, in particular, attempts to achieve laser pulse control of molecular dynamics. The obtained effective time-dependent Schrodinger equation includes effective couplings to the radiation field which combine powers of the field strength and effective transition dipole operators between the initial and final states. To arrive at time-local equations our derivation combines the well-known rotating wave approximation with the approximation of slowly varying amplitudes. Under these terms, the optimal control formalism can be readily extended to also account for nonresonant multiphoton events. Exemplary, nonresonant two- and three-photon processes, similar to those occurring in the recent femtosecond pulse-shaping experiments on CpMn(CO)(3), are treated using related ab initio potential energy surfaces. 相似文献
63.
Caldwell MA Albers AE Levy SC Pick TE Cohen BE Helms BA Milliron DJ 《Chemical communications (Cambridge, England)》2011,47(1):556-558
A general, efficient method is demonstrated for exchanging native oxyanionic ligands on inorganic nanocrystals with functional trimethylsilylated (TMS) chalcogenido ligands. In addition, newly synthesized TMS mixed chalcogenides leverage preferential reactivity of TMS-S bonds over TMS-O bonds, enabling efficient transfer of luminescent nanocrystals into aqueous media with retention of their optical properties. 相似文献
64.
Molecular dynamics simulations are performed to explore important conformations of cyclosporin A, an immunosuppressive cyclic undecapeptide drug, in different media including gas-phase, chloroform, and acetonitrile. Density functional theory calculations are used to refine the low-lying conformers and to predict their infrared and vibrational circular dichroism spectra. Vibrational spectral signatures in the important amide II, I, and A regions are identified for typical peptide secondary structures including β-turn (type II' or I), antiparallel β-sheet (flat or twisted), inverse γ-turn, N-methylated peptide bond, and side chain H-bond. New insights into the spectral signatures of secondary structures especially with N-methylation and side chain hydrogen bond are provided, which can be very useful for further peptide conformation analysis in general. 相似文献
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Elementary processes like energy transfer, charge transport, and exciton diffusion in thin films occur on time scales of femtoseconds. Time-resolved photo-electron spectroscopy, a technique limited to ultra-high vacuum environment and the proper choice of a substrate, has been used to study ultrafast processes in sub-nanometer thin films so far. Herein we show that a transient (population) grating created by the interference of laser pulses can be used to study ultrafast processes in such films under ambient conditions. Our investigations of exciton dynamics in 1.4±0.2 nm and 0.4±0.2 nm thin films, formed by nanocrystals of 3,4,9,10-Perylenetetracarboxylic dianhydride (PTCDA) on glass and mica, show that the dynamics differ with the crystal size, possibly due to the confinement induced changes in the electronic structure. The technique is sensitive enough to investigate the dynamics in systems, where only 20 % of the surface is covered by nano-crystals. We expect such an optical technique that is sensitive enough to study dynamics in few to sub-nanometer thin layers under ambient conditions to become important in investigating ultrafast dynamics on surfaces, interfaces, functionalized materials, organic semiconductors, and quantum phenomena in ordered structures of reduced dimensions, such as quantum dots and graphene sheets. 相似文献
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Incompressible multiphase flow and encapsulation simulations using the moment‐of‐fluid method 下载免费PDF全文
Guibo Li Yongsheng Lian Yisen Guo Matthew Jemison Mark Sussman Trevor Helms Marco Arienti 《国际流体数值方法杂志》2015,79(9):456-490
A moment‐of‐fluid method is presented for computing solutions to incompressible multiphase flows in which the number of materials can be greater than two. In this work, the multimaterial moment‐of‐fluid interface representation technique is applied to simulating surface tension effects at points where three materials meet. The advection terms are solved using a directionally split cell integrated semi‐Lagrangian algorithm, and the projection method is used to evaluate the pressure gradient force term. The underlying computational grid is a dynamic block‐structured adaptive grid. The new method is applied to multiphase problems illustrating contact‐line dynamics, triple junctions, and encapsulation in order to demonstrate its capabilities. Examples are given in two‐dimensional, three‐dimensional axisymmetric (R–Z), and three‐dimensional (X–Y–Z) coordinate systems. Copyright © 2015 John Wiley & Sons, Ltd. 相似文献
70.
W. Czysz B. Lange R. H. S. I. Helms C. K. Laird et al. 《Fresenius' Journal of Analytical Chemistry》1989,334(7):601-619
Plenary and keynote lectures 相似文献