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71.
Heiko Jacobsen 《Journal of computational chemistry》2009,30(7):1093-1102
Stalke's dilemma, stating that different chemical interpretations are obtained when one and the same density is interpreted either by means of natural bond orbital (NBO) and subsequent natural resonance theory (NRT) application or by the quantum theory of atoms in molecules (QTAIM), is reinvestigated. It is shown that within the framework of QTAIM, the question as to whether for a given molecule two atoms are bonded or not is only meaningful in the context of a well‐defined reference geometry. The localized‐orbital‐locator (LOL) is applied to map out patterns in covalent bonding interaction, and produces results that are consistent for a variety of reference geometries. Furthermore, LOL interpretations are in accord with NBO/NRT, and assist in an interpretation in terms of covalent bonding. © 2008 Wiley Periodicals, Inc.J Comput Chem, 2009. 相似文献
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73.
Conditions for isotachophoretic determination of anionic metabolites in blood from ethylene glycol in poisoned humans were established. Leading electrolytes with 5 mM chloride and and 2.5 gave good separation. Optimal separation was found with leading electrolytes at pH 2.5, and 10 mM acetic acid as terminating electrolyte. Separation and quantification of four out of six metabolites were possible. The four were glycolic acid, glyoxylic acid, oxalic acid and formic acid. Besides these compounds, citric acid, lactic acid, and alpha- and beta-hydroxybutyric acid were separated and quantified. The formation of mixed zones did not give any serious problems, although in samples with high amounts of glycolic acid we had to reduce the maximum injected amount from 3 to 1 microliter. This method might be valuable in further studies of the mechanism of ethylene glycol toxicity and as an important supplement in the diagnosis of late stages of ethylene glycol poisoning in which the glycol has been metabolized to glycolic acid. 相似文献
74.
Birgit Prüger Dr. Gretchen E. Hofmeister Prof. Dr. Christian Borch Jacobsen David G. Alberg Prof. Dr. Martin Nielsen Dr. Karl Anker Jørgensen Prof. Dr. 《Chemistry (Weinheim an der Bergstrasse, Germany)》2010,16(12):3783-3790
Transition‐metal‐free formal Sonogashira coupling and α‐carbonyl arylation reactions have been developed. These transformations are based on the nucleophilic aromatic substitution (SNAr) of β‐carbonyl sulfones to electron‐deficient aryl fluorides, producing a key intermediate that, depending on the reaction conditions, gives the aromatic alkynes or α‐aryl carbonyl compounds. The development of these reactions is presented and, based on investigations under basic and acidic conditions, mechanisms have been proposed. To develop the formal Sonogashira coupling further, a milder, two‐step protocol is also disclosed that expands the reaction concept. The scope of these reactions is demonstrated for the synthesis of Sonogashira and α‐carbonyl arylated products from a range of electron‐deficient aryl fluorides with a variety of functional groups and aryl‐, heteroaryl‐, alkyl‐, and alkoxy‐substituted sulfone nucleophiles. These transition‐metal‐free reactions complement the metal‐catalyzed versions in terms of substitution patterns, simplicity, and reaction conditions. 相似文献
75.
76.
Ma G Gran F Jacobsen F Agerkvist F 《The Journal of the Acoustical Society of America》2011,130(1):350-363
Feedback whistling is a severe problem with hearing aids. A typical acoustical feedback path represents a wave propagation path from the receiver to the microphone and includes many complicated effects among which some are invariant or nearly invariant for all users and in all acoustical environments given a specific type of hearing aids. Based on this observation, a feedback path model that consists of an invariant model and a variant model is proposed. A common-acoustical-pole and zero model-based approach and an iterative least-square search-based approach are used to extract the invariant model from a set of impulse responses of the feedback paths. A hybrid approach combining the two methods is also proposed. The general properties of the three methods are studied using artificial datasets, and the methods are cross-validated using the measured feedback paths. The results show that the proposed hybrid method gives the best overall performance, and the extracted invariant model is effective in modeling the feedback path. 相似文献
77.
We argue that the four-state Potts antiferromagnet has a finite-temperature phase transition on any Eulerian plane triangulation in which one sublattice consists of vertices of degree 4. We furthermore predict the universality class of this transition. We then present transfer-matrix and Monte?Carlo data confirming these predictions for the cases of the Union Jack and bisected hexagonal lattices. 相似文献
78.
Christoph Stampfer Stefan Fringes Johannes Gfittinger Francoise Molitor Christian Yolk Bernat Terrds Jan Dauber Stephan Engels Stefan Schnez Arnhild Jacobsen Susanne Droscher Thomas Ihn Klaus Ensslin 《Frontiers of Physics》2011,6(3):271-293
Graphene nanostructures are promising candidates for future nanoelectronics and solid-state quantum information technology. In this review we provide an overview of a number of electron transport experiments on etched graphene nanostructures. We briefly revisit the electronic properties and the transport characteristics of bulk, i.e., two-dimensional graphene. The fabrication techniques for making graphene nanostructures such as nanoribbons, single electron transistors and quantum dots, mainly based on a dry etching ??paper-cutting?? technique are discussed in detail. The limitations of the current fabrication technology are discussed when we outline the quantum transport properties of the nanostructured devices. In particular we focus here on transport through graphene nanoribbons and constrictions, single electron transistors as well as on graphene quantum dots including double quantum dots. These quasi-one-dimensional (nanoribbons) and quasi-zero-dimensional (quantum dots) graphene nanostructures show a clear route of how to overcome the gapless nature of graphene allowing the confinement of individual carriers and their control by lateral graphene gates and charge detectors. In particular, we emphasize that graphene quantum dots and double quantum dots are very promising systems for spin-based solid state quantum computation, since they are believed to have exceptionally long spin coherence times due to weak spin-orbit coupling and weak hyperfine interaction in graphene. 相似文献
79.
80.
Henrik Jacobsen Kim Lefmann Erik Brok Cathrine Frandsen Steen Mørup 《Journal of magnetism and magnetic materials》2012
Numerous studies of the low-temperature saturation magnetization of ferrimagnetic nanoparticles and diamagnetically substituted ferrites have shown an anomalous temperature dependence. It has been suggested that this is related to freezing of canted magnetic structures. We present models for the temperature dependence of the magnetization of a simple canted spin structure in which relaxation can take place at finite temperatures between spin configurations with different canting angles. We show that the saturation magnetization may either decrease or increase with decreasing temperature, depending on the ratio of the exchange coupling constants. This is in agreement with experimental observations. 相似文献