全文获取类型
收费全文 | 21466篇 |
免费 | 2001篇 |
国内免费 | 1953篇 |
专业分类
化学 | 6221篇 |
晶体学 | 313篇 |
力学 | 1707篇 |
综合类 | 608篇 |
数学 | 10838篇 |
物理学 | 5733篇 |
出版年
2023年 | 195篇 |
2022年 | 313篇 |
2021年 | 406篇 |
2020年 | 415篇 |
2019年 | 441篇 |
2018年 | 446篇 |
2017年 | 523篇 |
2016年 | 597篇 |
2015年 | 495篇 |
2014年 | 1123篇 |
2013年 | 1650篇 |
2012年 | 1009篇 |
2011年 | 1399篇 |
2010年 | 1284篇 |
2009年 | 1578篇 |
2008年 | 1478篇 |
2007年 | 1415篇 |
2006年 | 1261篇 |
2005年 | 1047篇 |
2004年 | 978篇 |
2003年 | 903篇 |
2002年 | 979篇 |
2001年 | 683篇 |
2000年 | 621篇 |
1999年 | 592篇 |
1998年 | 496篇 |
1997年 | 394篇 |
1996年 | 375篇 |
1995年 | 288篇 |
1994年 | 257篇 |
1993年 | 190篇 |
1992年 | 202篇 |
1991年 | 137篇 |
1990年 | 115篇 |
1989年 | 102篇 |
1988年 | 80篇 |
1987年 | 72篇 |
1986年 | 43篇 |
1985年 | 102篇 |
1984年 | 77篇 |
1983年 | 50篇 |
1982年 | 85篇 |
1981年 | 83篇 |
1980年 | 63篇 |
1979年 | 68篇 |
1978年 | 58篇 |
1977年 | 60篇 |
1976年 | 41篇 |
1974年 | 41篇 |
1973年 | 37篇 |
排序方式: 共有10000条查询结果,搜索用时 281 毫秒
991.
Noriyuki Yoshii Yoshimichi Andoh Susumu Okazaki 《Journal of computational chemistry》2020,41(9):940-948
We derived a new expression for the electrostatic interaction of three-dimensional charge-neutral systems with two-dimensional periodic boundary conditions (slab geometry) using a fast multipole method (FMM). Contributions from all the image cells are expressed as a sum of real and reciprocal space terms, and a self-interaction term. The reciprocal space contribution consists of two parts: zero and nonzero terms of the absolute value of the reciprocal lattice vector. To test the new expressions, electrostatic interactions were calculated for a randomly placed charge distribution in a cubic box and liquid water produced by molecular dynamics calculation. The accuracy could be controlled by the degree of expansion of the FMM. In the present expression, the computational complexity of the electrostatic interaction of N-particle systems is order N, which is superior to that of the conventional two-dimensional periodic Ewald method for a slab geometry and the particle mesh Ewald method with a large empty space at an interface of the unit cell. © 2020 Wiley Periodicals, Inc. 相似文献
992.
本文综合评述了近年来2-[2-(二环己膦基)苯基]-1-甲基-1H-吲哚(CM-Phos)膦配体及其衍生物在钯催化的交叉偶联反应中的应用, 主要根据不同种类的交叉偶联反应进行系统性分述, 并对该领域的发展前景进行了展望. 相似文献
993.
在极化连续模型框架下比较了线性响应与两种不同态特定方法计算的溶液中Alexa Fluor 350(AF350)分子激发能和光谱移动值的差异. AF350的第一激发态S0→S1电子跃迁属于π→π*跃迁, 主要对应于最高占据分子轨道(HOMO)到最低空轨道(LUMO)的跃迁. 该分子激发态偶极矩大于基态偶极矩, 激发态时溶质溶剂相互作用比基态时更强, 随着溶剂极性增大, 会发生光谱红移的现象. 与实验值相比, 线性响应和两种态特定方法均高估了激发能, 其中以IBSF(Improta-Barone-Scalmani-Frisch)方法得到的激发能最小, 矫正的基态反应场方法(cGSRF)得到的激发能最大. 对于光谱移动值, 3种方法与实验值相比都偏小, 线性响应方法(LR)计算出的误差最大, 而IBSF方法得到的结果与实验值最吻合, 是预测溶液中AF350分子激发能和光谱移动值最准确的方法. 对比了Marcus传统理论和基于约束平衡的非平衡溶剂化理论的结果, 发现后者得到的激发能和光谱移动值更接近于实验值. 相似文献
994.
以氧化石墨烯(GO)作为增强光催化剂活性的调节剂, 采用一步水热法制备钼酸铋/氧化石墨烯(Bi2MoO6/GO)异质结光催化剂, 其可见光响应拓展至570 nm, 带隙能降至2.56 eV. 当mBi2MoO6/mGO=100∶1时, Bi2MoO6/GO(100∶1)光催化剂在可见光的辐射下, 对水溶液中四环素和喹诺酮类抗生素选择性的高效催化降解去除能力为Bi2MoO6的2.1倍. Bi2MoO6/GO(100∶1)光催化剂活性的提高依赖于范德华力作用下的二维Bi2MoO6纳米片-二维GO纳米片界面的紧密接触. 有效的界面接触改善了光生电子的转移和光生载流子的分离. 自由基清除实验结果表明, ?OH起主要作用. 结合高效液相色谱-质谱(HPLC-MS)法对降解产物的分析, 提出了不同光催化剂催化降解恩诺沙星具有相似的降解途径和降解产物. 相似文献
995.
Srinivas Cheruku Chaithra Nagaraju Poornima Shetty Swarup Hassan A Sandhya Nagarakere C 《合成通讯》2020,50(10):1486-1494
AbstractWe have developed an economical and efficient method for the synthesis of medicinally and synthetically important indole-based triarylmethanes by using indoles and benzhydrols in the presence of propylphosphonic anhydride (T3P®). This methodology is an alternate approach for the C–C bond formation with good to excellent yields. In this T3P-mediated dehydration approach, the by-product is highly soluble in water, so that it can be done at larger scale also. In addition to that this efficient protocol has several advantages such as mild reaction conditions, short reaction time and operational simplicity. We have successfully synthesized pyrrole, imidazothiadiazole and imidazolo pyridine based triarylmethanes also. 相似文献
996.
Xianxiu Qiu Pengfei Qiu Tingting Deng Hui Huang Xiaolong Du Xun Shi Lidong Chen 《无机化学与普通化学杂志》2020,646(14):1116-1121
Cu-Fe-S-based compounds gain the interest from thermoelectric community because all the consisting elements, Cu, Fe, and S, are non-toxic and earth-abundant. Comparing with CuFeS2 and Cu5FeS4, the investigation on Cu9Fe9S16 is very rare. In this work, a series of Cu9–xFe9+xS16 samples were fabricated by means of melting-annealing process. Their phase composition, microstructure, electrical and thermal transport properties were systematically investigated. X-ray measurement confirms that all samples are phase pure. Transmission electron microscopy characterization indicates that the fabricated Cu9Fe9S16 has a natural nanostructure. Cu9Fe9S16 shows semiconducting-like electrical transport behavior and intrinsically low lattice thermal conductivity. Beyond the numerous boundaries between nanosized grains, the existence of low-frequency optical phonons is also responsible for the intrinsically low lattice thermal conductivity. Doping Fe at the Cu-sites in Cu9Fe9S16 significantly alters the electrical transport properties by introducing extra carriers. A peak dimensionless figure of merit zT value of 0.21 is obtained at 800 K for pure Cu9Fe9S16, which is comparable with that for CuFeS2. 相似文献
997.
Dr. Yongjin Fang Dr. Deyan Luan Dr. Ye Chen Prof. Shuyan Gao Prof. Xiong Wen Lou 《Angewandte Chemie (Weinheim an der Bergstrasse, Germany)》2020,132(18):7245-7250
Hybrid materials, integrating the merits of individual components, are ideal structures for efficient sodium storage. However, the construction of hybrid structures with decent physical/electrochemical properties is still challenging. Now, the elaborate design and synthesis of hierarchical nanoboxes composed of three-layered Cu2S@carbon@MoS2 as anode materials for sodium-ion batteries is reported. Through a facile multistep template-engaged strategy, ultrathin MoS2 nanosheets are grown on nitrogen-doped carbon-coated Cu2S nanoboxes to realize the Cu2S@carbon@MoS2 configuration. The design shortens the diffusion path of electrons/Na+ ions, accommodates the volume change of electrodes during cycling, enhances the electric conductivity of the hybrids, and offers abundant active sites for sodium uptake. By virtue of these advantages, these three-layered Cu2S@carbon@MoS2 hierarchical nanoboxes show excellent electrochemical properties in terms of decent rate capability and stable cycle life. 相似文献
998.
分别采用一步水热法和两步水热法在导电玻璃(FTO)上制备了二氧化钛(TiO2)纳米棒(NR)阵列和TiO2分枝纳米棒(B-NR)阵列。 利用低温化学浴沉积法(CBD)在TiO2纳米棒阵列(NRA)和TiO2分枝纳米棒阵列(B-NRA)基底上沉积Sb2S3纳米粒子(NPs)。 接着分别旋涂聚-3已基噻吩(P3HT)和2,2'7,7'-四-(二甲氧基二苯胺)螺芴(Spiro-OMeTAD)组装成TiO2(NRA)/Sb2S3/P3HT/Spiro-OMeTAD和TiO2(B-NRA)/Sb2S3/P3HT/ Spiro-OMeTAD为光活性层的杂化太阳电池。 结果表明,由TiO2(NRA)/Sb2S3/P3HT/Spiro-OMeTAD复合膜结构组装的杂化太阳电池的光电转换效率(PCE)是2.92%,而由TiO2(B-NRA)/Sb2S3/P3HT/Spiro-OMeTAD复合膜结构组装的杂化太阳电池的PCE提高到了4.67%。 相似文献
999.
以乙酰二茂铁和蒽醛为原料,合成了一种新的反应型荧光探针1-二茂铁基-3-(9-蒽基)丙烯酮,经1H NM R,13C NM R,IR,LC-M S等手段表征确证。基于Michael加成引起的电子转移机制,利用硫化氢的强亲核性,以荧光滴定法考察了该化合物在生理条件下对硫化氢的识别作用,得出其最佳识别时间为50 min,最佳识别浓度为50μmol/L,且多数离子不会对其识别作用产生干扰。这种能稳定检测的,具有高选择性、高灵敏度的反应型荧光探针化合物,可用于生物医药领域。 相似文献
1000.
Fengling Liu 《大学化学》2020,35(2):88-91
The shape of an atomic orbital not only depends on the azimuthal quantum number l, but also associates with the magnetic quantum number m. We discussed about how to derive the shape of an atomic orbital from the numbers and shapes of the angular nodal planes, and the symmetries of distribution of all angular nodal planes when l and|m|are known. According to the|m|, the compatibility of the symmetry of an atomic orbitals have also been also discussed. 相似文献