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91.
Kimberly A. Kaplan Veronica M. Chiu Peter A. Lukus Xing Zhang William F. Siems James O. Schenk Herbert H. Hill Jr 《Analytical and bioanalytical chemistry》2013,405(6):1959-1968
We report results of studies of global and targeted neuronal metabolomes by ambient pressure ion mobility mass spectrometry. The rat frontal cortex, striatum, and thalamus were sampled from control nontreated rats and those treated with acute cocaine or pargyline. Quantitative evaluations were made by standard additions or isotopic dilution. The mass detection limit was ~100 pmol varying with the analyte. Targeted metabolites of dopamine, serotonin, and glucose followed the rank order of distribution expected between the anatomical areas. Data was evaluated by principal component analysis on 764 common metabolites (identified by m/z and reduced mobility). Differences between anatomical areas and treatment groups were observed for 53 % of these metabolites using principal component analysis. Global and targeted metabolic differences were observed between the three anatomical areas with contralateral differences between some areas. Following drug treatments, global and targeted metabolomes were found to shift relative to controls and still maintained anatomical differences. Pargyline reduced 3,4-dihydroxyphenylacetic acid below detection limits, and 5-HIAA varied between anatomical regions. Notable findings were: (1) global metabolomes were different between anatomical areas and were altered by acute cocaine providing a broad but targeted window of discovery for metabolic changes produced by drugs of abuse; (2) quantitative analysis was demonstrated using isotope dilution and standard addition; (3) cocaine changed glucose and biogenic amine metabolism in the anatomical areas tested; and (4) the largest effect of cocaine was on the glycolysis metabolome in the thalamus confirming inferences from previous positron emission tomography studies using 2-deoxyglucose. Figure
Instrumental schematic of an ion mobility mass spectrometer used for measuring changes in neuronal metabolomes of varying anatomical regions. Two-dimensional data is generated for each anatomical area of interest 相似文献
92.
J. Grant Hill 《International journal of quantum chemistry》2013,113(1):21-34
The choice of basis set in quantum chemical calculations can have a huge impact on the quality of the results, especially for correlated ab initio methods. This article provides an overview of the development of Gaussian basis sets for molecular calculations, with a focus on four popular families of modern atom‐centered, energy‐optimized bases: atomic natural orbital, correlation consistent, polarization consistent, and def2. The terminology used for describing basis sets is briefly covered, along with an overview of the auxiliary basis sets used in a number of integral approximation techniques and an outlook on possible future directions of basis set design. © 2012 Wiley Periodicals, Inc. 相似文献
93.
Hakim Al Garalleh Ngamta Thamwattana Barry J. Cox James M. Hill 《Journal of mathematical chemistry》2013,51(8):2020-2032
Aquaporin is a family of small membrane-proteins that are capable of transporting nano-sized materials. In the present paper, we investigate the structure of these channels and provide information about the mechanism of individual molecules being encapsulated into aquaglyceroporin (GlpF) and aquaporin-1 (AQP1) channels by calculating the potential energy. In particular, we presents a mathematical model to determine the total potential energy for the interaction of the ammonia and nitric oxide molecules and different aquaporin channels which we assume to have a symmetrical cylindrical structure. We propose to describe these interactions in two steps. Firstly, we model the nitrogen atom as a discrete point and secondly, we model the three hydrogen atoms on the surface of a sphere of a certain radius. Then, we find the total potential energy by summing these interactions. Next, by considering the nitric oxide molecule as two discrete atoms uniformly distributed interacting with GlpF and AQP1 channels then gathering all pairs of interaction to determine the potential energy. Our results show that the ammonia and nitric oxide molecules can be encapsulated into both GlpF and AQP1 channels. 相似文献
94.
Dr. Paul Smart Dr. Charles A. Mason Jason R. Loader Dr. Anthony J. H. M. Meijer Prof. Alastair J. Florence Dr. Kenneth Shankland Dr. Ashleigh J. Fletcher Dr. Stephen P. Thompson Dr. Michela Brunelli Dr. Adrian H. Hill Prof. Lee Brammer 《Chemistry (Weinheim an der Bergstrasse, Germany)》2013,19(11):3552-3557
95.
Dr. J. Grant Hill Xiaojun Hu 《Chemistry (Weinheim an der Bergstrasse, Germany)》2013,19(11):3620-3628
Benchmark quality geometries and interaction energies for the prereactive halogen‐bonded complexes of dihalogens and ammonia, including hypothetical astatine containing dihalogens, have been produced via explicitly correlated coupled cluster methods. The application of local electron correlation partitioning reveals dispersion, electrostatics and ionic substitutions all contribute significantly to the interaction energy, with a linear relationship between the ionic substitutions and the degree of charge transfer. Potential energy curves for H3N???ClF show that as the relative orientations of the two subunits are manipulated appreciable interactions can be found at considerably angular displaced geometries, signifying lower directionality in halogen bonding than previously supposed. 相似文献
96.
Hill CD 《Physical review letters》2007,98(18):180501
There are many cases where the interaction between two qubits is not precisely known, but single-qubit operations are available. In this Letter we show how, regardless of an incomplete knowledge of the strength or form of the interaction between two qubits, it is often possible to construct a controlled-NOT gate which has arbitrarily high fidelity. In particular, we show that oscillations in the strength of the exchange interaction in solid state Si and Ge structures are correctable. 相似文献
97.
98.
David J. Liptrot Prof. Michael S. Hill Dr. Mary F. Mahon 《Chemistry (Weinheim an der Bergstrasse, Germany)》2014,20(32):9871-9874
Reactions between PhSiH3 and alkali‐metal diamidoalkylmagnesiates ([M{N(SiMe3)2}2MgBu], M=Li, Na, K) provide either selective alkyl metathesis or the formation of polyhydride aggregates contingent upon the identity of the Group 1 metal. In the case of [M{N(SiMe3)2}2MgBu], this reactivity results in a structurally unprecedented dodecametallic decahydride cluster species. 相似文献
99.
Dr. Timothy A. Hill Dr. Nicholas E. Shepherd Dr. Frederik Diness Prof. Dr. David P. Fairlie 《Angewandte Chemie (International ed. in English)》2014,53(48):13020-13041
Many proteins exert their biological activities through small exposed surface regions called epitopes that are folded peptides of well‐defined three‐dimensional structures. Short synthetic peptide sequences corresponding to these bioactive protein surfaces do not form thermodynamically stable protein‐like structures in water. However, short peptides can be induced to fold into protein‐like bioactive conformations (strands, helices, turns) by cyclization, in conjunction with the use of other molecular constraints, that helps to fine‐tune three‐dimensional structure. Such constrained cyclic peptides can have protein‐like biological activities and potencies, enabling their uses as biological probes and leads to therapeutics, diagnostics and vaccines. This Review highlights examples of cyclic peptides that mimic three‐dimensional structures of strand, turn or helical segments of peptides and proteins, and identifies some additional restraints incorporated into natural product cyclic peptides and synthetic macrocyclic peptidomimetics that refine peptide structure and confer biological properties. 相似文献
100.
Surendra V. Singh Jayaram Vishakantaiah Jaya K. Meka Vijayan Sivaprahasam Vijayanand Chandrasekaran Rebecca Thombre Vijay Thiruvenkatam Ambresh Mallya Balabhadrapatruni N. Rajasekhar Mariyappan Muruganantham Akshay Datey Hugh Hill Anil Bhardwaj Gopalan Jagadeesh Kalidevapura P. J. Reddy Nigel J. Mason Bhalamurugan Sivaraman 《Molecules (Basel, Switzerland)》2020,25(23)
The building blocks of life, amino acids, are believed to have been synthesized in the extreme conditions that prevail in space, starting from simple molecules containing hydrogen, carbon, oxygen and nitrogen. However, the fate and role of amino acids when they are subjected to similar processes largely remain unexplored. Here we report, for the first time, that shock processed amino acids tend to form complex agglomerate structures. Such structures are formed on timescales of about 2 ms due to impact induced shock heating and subsequent cooling. This discovery suggests that the building blocks of life could have self-assembled not just on Earth but on other planetary bodies as a result of impact events. Our study also provides further experimental evidence for the ‘threads’ observed in meteorites being due to assemblages of (bio)molecules arising from impact-induced shocks. 相似文献