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排序方式: 共有474条查询结果,搜索用时 31 毫秒
111.
Adler J Becker JJ Blaylock GT Bolton T Brient JC Brown JS Bunnell KO Burchell M Burnett TH Cassell RE Coffman D Cook V Coward DH Dorfan DE Drinkard J Dubois GP Duncan AL Eigen G Einsweiler KF Eisenstein BI Freese T Gatto C Gladding G Grab C Hamilton RP Hauser J Heusch CA Hitlin DG Izen JM Köpke L Li A Lockman WS Mallik U Matthews CG Mincer A Mir R Mockett PM Mozley RF Nemati B Odian A Parrish L Partridge R Perrier J Pitman D Plaetzer SA Richman JD Sadrozinski HF Scarlatella M Schalk TL 《Physical review D: Particles and fields》1989,40(11):3788
112.
Adler J Becker JJ Blaylock GT Bolton T Brient JC Brown JS Bunnell KO Burchell M Burnett TH Cassell RE Coffman D Cook V Coward DH DeJongh F Dorfan DE Drinkard J Dubois GP Eigen G Einsweiler KF Eisenstein BI Freese T Gatto C Gladding G Grab C Hamilton RP Hauser J Heusch CA Hitlin DG Izen JM Kim PC Köpke L Li A Lockman WS Mallik U Matthews CG Mincer A Mir R Mockett PM Nemati B Odian A Parrish L Partridge R Pitman D Plaetzer SA Richman JD Sadrozinski HF Scarlatella M Schalk TL Schindler RH Seiden A 《Physical review D: Particles and fields》1989,40(3):906-908
113.
Prediction of n-octanol/water partition coefficients from PHYSPROP database using artificial neural networks and E-state indices 总被引:5,自引:0,他引:5
Tetko IV Tanchuk VY Villa AE 《Journal of chemical information and computer sciences》2001,41(5):1407-1421
A new method, ALOGPS v 2.0 (http://www.lnh.unil.ch/~itetko/logp/), for the assessment of n-octanol/water partition coefficient, log P, was developed on the basis of neural network ensemble analysis of 12 908 organic compounds available from PHYSPROP database of Syracuse Research Corporation. The atom and bond-type E-state indices as well as the number of hydrogen and non-hydrogen atoms were used to represent the molecular structures. A preliminary selection of indices was performed by multiple linear regression analysis, and 75 input parameters were chosen. Some of the parameters combined several atom-type or bond-type indices with similar physicochemical properties. The neural network ensemble training was performed by efficient partition algorithm developed by the authors. The ensemble contained 50 neural networks, and each neural network had 10 neurons in one hidden layer. The prediction ability of the developed approach was estimated using both leave-one-out (LOO) technique and training/test protocol. In case of interseries predictions, i.e., when molecules in the test and in the training subsets were selected by chance from the same set of compounds, both approaches provided similar results. ALOGPS performance was significantly better than the results obtained by other tested methods. For a subset of 12 777 molecules the LOO results, namely correlation coefficient r(2)= 0.95, root mean squared error, RMSE = 0.39, and an absolute mean error, MAE = 0.29, were calculated. For two cross-series predictions, i.e., when molecules in the training and in the test sets belong to different series of compounds, all analyzed methods performed less efficiently. The decrease in the performance could be explained by a different diversity of molecules in the training and in the test sets. However, even for such difficult cases the ALOGPS method provided better prediction ability than the other tested methods. We have shown that the diversity of the training sets rather than the design of the methods is the main factor determining their prediction ability for new data. A comparative performance of the methods as well as a dependence on the number of non-hydrogen atoms in a molecule is also presented. 相似文献
114.
Marini A. Berbenni V. Bruni G. Villa M. Orlandi A. 《Journal of Thermal Analysis and Calorimetry》2002,68(2):389-396
GV150526A is a novel 2-carboxyindole derivative, recently synthesized by GlaxoWellcome, which is used in treatment or prevention
of CNS disorders resulting from neurotoxic damage. It has been prepared in three forms, F1, F2 and F3, having significantly
different hydration/dehydration behavior and/or diffraction patterns. Here, we extend the thermal analysis of these polymorphs
above 200°C, where all forms are fully dehydrated and the main thermal phenomena are decomposition and melting. Simultaneous
TG/DSC measurements have been repeated in wet and dry nitrogen atmospheres over a wide range of heating rates. Form F3 displays
a qualitatively different behavior relative to F1 and F2. This fact is interpreted as an evidence of a mechanism of decomposition
which sets F3 apart from F1 andF2. The thermal data are summarized by simple heuristic equations and few ‘apparent’enthalpies.
This revised version was published online in August 2006 with corrections to the Cover Date. 相似文献
115.
R. Le Van Mao O. Pilati A. Marzi G. Leofanti A. Villa V. Ragaini 《Reaction Kinetics and Catalysis Letters》1980,15(2):293-302
Attempts have been made to correlate the Si/Al atom ratio, the degree of crystallinity, crystallite dimensions and the mean diameter of crystalline particles with the relative adsorption affinity index (RAI). Differences in molecular sieving effect and in some diffusional aspects between traditional zeolites and the new shape-selective ZSM are revealed by the adsorption characteristics of cyclohexane, benzene, toluene, neopentane and xylenes.
Si/Al , , , (RAI). - ZSM , , , .相似文献
116.
117.
Roberto Martínez Villa 《代数通讯》2013,41(12):3515-3540
118.
Roberto Martinez Villa 《代数通讯》2013,41(11):4519-4535
119.
120.