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991.
Large-scale massively parallel molecular dynamics (MD) simulations of the human class I major histocompatibility complex (MHC) protein HLA-A*0201 bound to a decameric tumor-specific antigenic peptide GVYDGREHTV were performed using a scalable MD code on high-performance computing platforms. Such computational capabilities put us in reach of simulations of various scales and complexities. The supercomputing resources available for this study allow us to compare directly differences in the behavior of very large molecular models; in this case, the entire extracellular portion of the peptide-MHC complex vs. the isolated peptide binding domain. Comparison of the results from the partial and the whole system simulations indicates that the peptide is less tightly bound in the partial system than in the whole system. From a detailed study of conformations, solvent-accessible surface area, the nature of the water network structure, and the binding energies, we conclude that, when considering the conformation of the alpha1-alpha2 domain, the alpha3 and beta2m domains cannot be neglected. 相似文献
992.
Vassil I. Ognyanov Marietta A. Haimova Nikola M. Mollov 《Monatshefte für Chemie / Chemical Monthly》1982,113(8-9):993-998
The title compounds5 were synthetized in two steps from the corresponding isoindolo[2,1–b]isoquinoline-5(7H)-ones3, obtained in high yields from 3-ethoxy-1H-isoindoles2 and homopthalic anhydrides1. TheStevens rearrangement of5 gave 2-methyl-2,3-dihydro-1H-isoindole-1-spiro-2-indanes6.
Synthese von 5,7,11 b,12-Tetrahydro-isoindolo[2,1-b]isochinolinium Methiodiden und ihre Stevens-Umlagerung
Zusammenfassung Die Titelverbindungen5 wurden in zwei Stufen aus den entsprechenden Isoindolo[2,1–b]isochinolin-5(7H)-onen (3) dargestellt, die ihrerseits in hohen Ausbeuten aus 3-Ethoxy-1H-isoindolen (2) und Homophthalsäureanhydriden erhältlich sind. DieStevens-Umlagerung von5 führte zu 2-Methyl-2,3-dihydro-1H-isoindol-1-spiro-2-indanen (6).相似文献
993.
Adil A. Gobouri Naif A. Alshanbari Mosselhi A. M. Mohamed 《Phosphorus, sulfur, and silicon and the related elements》2020,195(3):211-217
AbstractEthylcarboxylate and acetyl selenoloquinoline derivatives were prepared in a one pot synthesis via reaction of sodium hydrogen selenide and 2-chloro-3-cyano-4-methylquinoline followed by reactions with ethyl chloroacetate and chloro acetone respectively which used as precursors to synthesize many of tetra and pentacyclic systems. A new series of pyrimido [4′,5′:4,5]selenolo[2,3-b]quinoline, thiazino[2’,3’:4,5]selenolo[2,3-b]quinoline, oxazino[2',3':4,5]selenolo[3,2-b]quinoline, pyrido[2′,3′:4,5]selenolo[2,3-b]quinoline, pyrido[2′,3′:4,5]selenolo[2,3-b]quinoline-2-substituted selenyl and selenolo[2′,3′:5,6]pyrido[2″,3″:4,5]selenolo[2,3-b]quinoline derivatives were prepared. Elemental analysis, IR, 1H NMR, 13C NMR and mass spectra confirmed the structures of the newly synthesized compounds. 相似文献
994.
Cristina Müller Ute Hoffmann Roger Schibli 《Journal of organometallic chemistry》2004,689(25):4712-4721
The folate receptor (FR) is a high affinity membrane protein which is overexpressed on a wide variety of tumor cells, but highly restricted in normal tissues. Therefore folate derivatives labeled with short living isotopes such as 99mTc (γ, t1/2 = 6 h) or 188Re (β−, t1/2 = 17 h) could be used for tumor diagnosis and therapy. In this respect there is a great interest to develop organometallic technetium(I) and rhenium(I) modified folate radiopharmaceuticals. For this purpose folic acid was functionalized with a tridentate picolylamine monoacetic acid chelating system. The chelating system was selectively coupled via an aminohexane spacer to the γ- or α-carboxyl group of the glutamate moiety of folic acid to obtain the corresponding γ- or α-folate derivative or - if directly attached to pteroic acid - the pteroate derivative. The derivatives were reacted with the precursor [M(OH2)3(CO)3]+ (M = 99mTc, Re) to form uniform organometallic folate complexes under mild reaction conditions. All compounds were chemically characterized by means of NMR, MS, IR and HPLC. The determination of the IC50-values for the PAMA-γ-folate derivative (100 nM) and the corresponding organometallic rhenium complex (110 nM) proved retained receptor binding properties. The radiolabeling with [99mTc(OH2)3(CO)3]+ was achieved in excellent yield (>95%) at low ligand concentration (10−4 M). The cell binding (>45% of total activity) and internalization (>15% of total activity) of all 99mTc-complexes was very high and specificity for the FR was proved by their complete displacement with excess folic acid. The 99mTc-complexes were positively tested for their plasma stability and for the absence of binding to plasma proteins. 相似文献
995.
Daiping He 《European Polymer Journal》2007,43(9):3703-3709
One-dimensional (1D) nanobelts of several hundred micrometers in length, several hundred nanometers in width and several hundred nanometers in height are obtained by direct mixing of ortho-phenylenediamine (oPD) and FeCl3 aqueous solution at room temperature. The nanobelts were characterized by elemental analysis, liquid chromatography/mass spectrometry (LC/MS), NMR (1H and 13C), FT-IR, UV-vis, thermogravimetric (TG) and conductivity measurement. The nanobelts are identified as 2,3-diaminophenazine assemblies. The formation of the nanobelts involves two stages: (1) oxidation of oPD by FeCl3, yielding individual 2,3-diaminophenazine molecules; and (2) self-assembly of the 2,3-diaminophenazine, forming the 1D nanobelts. The nanobelts exhibit fairly high thermal stability and show conductivity at the level of semiconductors. 相似文献
996.
Lichitsky B. V. Kozhinov D. V. Vorontsova L. G. Starikova Z. A. Dudinov A. A. Krayushkin M. M. 《Russian Chemical Bulletin》2002,51(10):1869-1874
A general and convenient method for the synthesis of 12-aryl-1-oxo-1,2,3,4,5,12-hexahydroindolo[2,1-b]quinazoline-6-carbonitriles was proposed. The method is based on the recyclization of 11-aryl-1-oxo-2,3,4,5,10b,11-hexahydro-1H-indolo[2,3-b]quinoline-10b-carbonitriles. The structure of 12-(3-methoxyphenyl)-8-methyl-1-oxo-1,2,3,4,5,12-hexahydroindolo[2,1-b]quinazoline-6-carbonitrile was studied by X-ray diffraction analysis. 相似文献
997.
The effect of immobilization in an albumin-glutaraldehyde crosslinked matrix on the structure and activity of a photosystem
I submembrane fraction has been studied. The photosynthetic activity recovered after immobilization was between 35 and 45%
of the oxygen-uptake rates of the native material. Resulting oxygen uptake activities found in immobilized photosystem I preparations
with methylviologen as acceptor were as high as 270 μmol O2 (mg Chl h)-1, An enhancement of photosystem I electron transfer, which is produced by incubation of thylakoid membranes at temperatures
above 30 °C, was detected in native submembrane fractions, but not in the immobilized preparations. It is suggested that the
increased activity at high temperature results from conformational modifications not allowed in the immobilization matrix.
The insensitivity of immobilized photosystem I particles to prolonged storage at 4°C and to strong light exposure, as well
as their high electron-transfer rates, demonstrates that the immobilization procedure used can be successfully applied to
submembrane fractions. 相似文献
998.
Jan Epsztajn Adam Bieniek Justyna A. Kowalska Jacek Ścianowski 《Monatshefte für Chemie / Chemical Monthly》1992,123(12):1125-1134
Summary The lithiation (Bu
nLi/THF) of 2-chloro- (1), 3-chloro- (2) and 4-chlorobenzanilides (3) and the subsequent reactions of the corresponding bis-lithiated anilides4–6 with electrophiles (MeI, CH2=CH-CH2Br,Me
3SiCl,MeCHO,o-MeOC6H4CHO,p-MeOC6H4CHO,Me
2NCHO andp-MeOC6H4CONMe
2) towards the synthesis of theortho substituted chlorobenzoesic acids derivatives12–14 have been described. The effect of the chlorine substituent upon the generation and stability of the bis-lithiated chloro-anilides4–6 has been studied. It has been found that the bis-lithiated chloro-anilide5 derived fromm-chloro-benzanilide (2) at a temperature above –30°C converts into the corresponding benzyne9. The anilide moiety (masking group) of the formedortho-substituted chlorobenzanilides appeared to be effectively removable on acid-driven hydrolysis.
Anwendungen von Organolithium und verwandten Reagenzien in organischen Synthesen, 10. Mitt. Metallierung und nachfolgende elektrophile Substitution sekundärer Chlorbenzamide
Zusammenfassung Die Lithiierung (Bu nLi/THF) der 2-Chlor-(1), 3-Chlor- (2) and 4-Chlorbenzanilide (3) und nachfolgende Reaktion der entsprechenden doppellithiierten Anilide4–6 mit elektrophilen Reagenzien (MeI, CH2=CH-CH2Br,Me 3SiCl,MeCHO,o-MeOC6H4CHO,p-MeOC6H4CHO,Me 2NCHO undp-MeOC6H4CONMe 2) zur Synthese vonortho-substituierten Benzoesäurederivaten12–14 wird beschrieben. Der Einfluß des Chlorsubstituierten auf die Bildung und Stabilität der doppellithiierten Chloranilide4–6 wurde untersucht. Es wurde festgestellt, daß das doppellithiierte, vomm-Chlorbenzanilid erhaltene Chloranilid5 bei Temperaturen über –30°C das entsprechende Arin9 bildet. Der Anilidrest (eine maskierende Gruppe) der gebildetenortho-substituierten Chloranilide kann durch saure Hydrolyse abgespalten werden.相似文献
999.
Chong Liu Xuefei Hu Qi Xu Simin Zhang Pengyan Zhang Huanliang Guo Yongjun You Zhengjie Liu 《Arabian Journal of Chemistry》2021,14(3):102971
This study investigates the recovery of oily sludge using ultrasound-assisted rhamnolipids and uses oil recovery yield as an evaluation index. The Box–Behnken response surface method was employed to investigate the individual and interactive effects of four different operating factors: frequency, dosage, liquid–solid ratio, and stirring speed. The model optimization results showed that the order of degree of influence of these four factors is frequency > liquid–solid ratio > dosage > stirring speed. The mathematical model predicted the highest oil recovery yield as 92.27%, which was highly accurate (in the 95% confidence interval) as from the experimental results, the highest oil recovery yield was 89.95% under optimal reaction conditions (frequency = 25.58 kHz, dosage = 150.45 mg/L, liquid–solid ratio = 4.1:1 mL/g, and stirring speed = 407 rpm). Thus, the deviation from the prediction model was only 2.32%, indicating that this method provides a theoretical basis for the treatment of oily sludge and can be implemented for practical application in Huaidong in the Xinjiang Province. 相似文献
1000.
利用电喷雾质谱(ESI-MS)对2,2'-联吡啶-4,4'-二羧酸乙酯与过渡金属铼的 系列配合物[(4,4'-(OOEt)_2-bpy)Re(CO)_3RPF_6] [其中bpy = 2,2'-联吡啶,R = 吡啶、4-甲基吡啶、4-羟基吡啶、4-氨基吡啶、10-(4-甲基吡啶基)吩噻嗪( py-PTZ)进行分析,研究了配合物及其配体在不同源内CID(in-source collision induced dissociation, in-source CID)的相对稳定性。结果表明,随着源内 CID电压的升高,配合物中的配体R容易脱落并形成稳定的联吡啶三羰配位离子[(4, 4'(COOEt)_2-bpy)Re(CO)_3]~+。配体脱落从易到难的顺序为:吡啶 > 4-甲基吡啶 >-甲基吡啶>4-羟基吡啶>4-氨基吡啶>py-PTZ。 相似文献