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排序方式: 共有87条查询结果,搜索用时 15 毫秒
1.
构造一个求解椭圆型边值问题的多子域D—N交替算法,导出对应的容度方程和等价的迭代法,证明算法的收敛性。 相似文献
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Push-pull dithiafulvenes with reduced bond length alternation (BLA) and high optical nonlinearities have been prepared. The interplay between the proaromaticity of the donor and the structural and optical properties of these merocyanines is discussed. The donor ability of dithiafulvenes can reach that of ferrocene or dialkylaminophenyl groups. 相似文献
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Two States Are Not Enough: Quantitative Evaluation of the Valence‐Bond Intramolecular Charge‐Transfer Model and Its Use in Predicting Bond Length Alternation Effects
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Dr. Peter D. Jarowski Prof. Yirong Mo 《Chemistry (Weinheim an der Bergstrasse, Germany)》2014,20(51):17214-17221
The structural weights of the canonical resonance contributors used in the Two‐state valence‐bond charge‐transfer model, neutral (N, R1) and ionic (VB‐CT, R2), to the ground states and excited states of a series of linear dipolar intramolecular charge‐transfer chromophores containing a buta‐1,3‐dien‐1,4‐diyl bridge have been computed by using the block‐localized wavefunction (BLW) method at the B3LYP/6‐311+G(d) level to provide the first quantitative assessment of this simple model. Ground‐ and excited‐state analysis reveals surprisingly low ground‐state structural weights for the VB‐CT resonance form using either this Two‐state model or an expanded Ten‐state model. The VB‐CT state is found to be more prominent in the excited state. Individual resonance forms were structurally optimized to understand the origins of the bond length alternation (BLA) of the bridging unit. Using a Wheland energy‐based weighting scheme, the weighted average of the optimized bond lengths with the Two‐state model was unable to reproduce the BLA features with values 0.04 to 0.02 Å too large compared to the fully delocalized (FD) structure (BLW: ca. ?0.13 to ?0.07 Å, FD: ca. ?0.09 to ?0.05 Å). Instead, an expanded Ten‐state model fit the BLA values of the FD structure to within only 0.001 Å of FD. 相似文献
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基于极性叠加原理,在成功设计烷烃异构体和多氯代烷烃生成焓计算新方法的基础上,设计了一种计算多元醇异构体生成焓的新方法,并合理地假定任一异构体的原子化焓等于三种键(C-C、C-H和C-O-H键)的键能、极性叠加能项以及氢键能项的加和.用这一模型拟合24种原子化焓数据,得到了标准生成焓的估算公式.为了检验预测的精确性,又设计了一种预测方法,使用在排除被预测的化合物条件下回归得到的参数,预测该化合物的生成焓.按这种方法,预测了24种异构体的生成焓.通过该5参数预测的相对于实验值的各种误差(平均绝对误差、均方根误差和最大绝对误差)不仅比7参数的基团法预测的对应误差小得多,而且比相应实验数据的误差还要小.与键加和法比较,该方法的模型包含了极性叠加能和氢键能量,该两项代表了主要的非键相互作用能,表征了不同异构体的结构差异,并大大减少了参数. 相似文献
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Mohammad Alaghemandi Joachim Schulte Frédéric Leroy Florian Müller‐plathe Michael C. Böhm 《Journal of computational chemistry》2011,32(1):121-133
The thermal conductivity (λ) of carbon nanotubes (CNTs) with chirality indices (5,0), (10,0), (5,5), and (10,10) has been studied by reverse nonequilibrium molecular dynamics (RNEMD) simulations as a function of different bond length alternation patterns (Δri). The Δri dependence of the bond force constant (krx) in the molecular dynamics force field has been modeled with the help of an electronic band structure approach. These calculations show that the Δri dependence of krx in tubes with not too small a diameter can be mapped by a simple linear bond length–bond order correlation. A bond length alternation with an overall reduction in the length of the nanotube causes an enhancement of λ, whereas an alternation scheme leading to an elongation of the tube is coupled to a decrease of the thermal conductivity. This effect is more pronounced in carbon nanotubes with larger diameters. The formation of a polyene‐like structure in the direction of the longitudinal axis has a negligible influence on λ. A comparative analysis of the RNEMD and crystal orbital results indicates that Δri‐dependent modifications of λ and the electrical conductivity are uncorrelated. This behavior is in‐line with a heat transfer that is not carried by electrons. Modifications of λ as a function of the bond alternation in the (10,10) nanotube are explained with the help of power spectra, which provide access to the density of vibrational states. We have suggested longitudinal low‐energy modes in the spectra that might be responsible for the Δri dependence of λ. © 2010 Wiley Periodicals, Inc. J Comput Chem, 2010 相似文献
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Nasarul Islam 《Journal of Coordination Chemistry》2017,70(7):1221-1236
Nonlinear optical response of designed organometallic complexes of Ni2+, Pd2+, and Pt2+ metal ions with octaphyrin (OP) as ligand were explored by using DFT at CAM-B3LYP/6–311G++(d, p)/LANL2DZ/DEF2SV level of theory. The geometries of these organometallic complexes were studied in terms of effect on molecular framework by metal ion and substituent groups. The optimized geometry of free ligand displays that one of the four pyrrole rings orients out of plane to reduce the steric hindrance. The effect of the substituents on the geometry was found more prominent in the Ni2+-OP complexes. The calculations reveal enhancement in the values of dipole moment and hyperpolarizability on introducing electron withdrawing and electron donating groups in ligand framework with maximum enhancement in case of Pt2+-OP derivatives. In this study no regular trend was observed for the HOMO and LUMO energies with the second-order hyperpolarizability of M2+-OP complexes. However, we have observed that the excited-state properties calculated by using TD-DFT correlate well with the second-order hyperpolarizability values and the dependence was rationalized in terms of two-level model. Thus, from overall calculations we have observed that the designed organometallic complexes display higher polarizability and hyperpolarizability values and can be effective candidates for nonlinear response. 相似文献
9.
Ran Zhang Natalia Pavlovna Bondarenko Chuan Fu Yang 《Mathematical Methods in the Applied Sciences》2021,44(1):124-139
In this paper, we consider the Sturm–Liouville equation with the jump conditions inside the interval (0,π). The inverse problem is studied, which consists in recovering operator coefficients from two spectra, corresponding to different boundary conditions. We prove the uniqueness theorem and provide necessary and sufficient conditions for solvability of the inverse problem. We also obtain the oscillation theorem for the eigenfunctions of the considered discontinuous boundary value problem. 相似文献
10.
M/M/1/m系统算子的本征值特性(m=4,5) 总被引:1,自引:1,他引:0
研究了m=4,5时,M/M/1/m算子本征值特性:二者相应本征值的代数重均为1;二者相应的系统算子的非零本征值相互交替;后者的最大非零本征值逐渐靠近0点;另外给出了m=4,5时,相应的p_0(t)图像. 相似文献