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71.
Rajan Adhikari Dr. Jan Brox Stephen Massicot Dr. Michael Ruppel Prof. Dr. Norbert Jux Dr. Hubertus Marbach Prof. Dr. Hans-Peter Steinrück 《Chemphyschem》2023,24(17):e202300539
The front cover artwork is provided by the groups of Prof. Dr. Hans-Peter Steinrück and Prof. Dr. Norbert Jux at the Friedrich-Alexander-Universität (FAU) Erlangen-Nürnberg. The image shows a mixture of six 2H-tetrakis-(3, 5-di-tert-butyl-phenyl)(x)benzoporphyrins (2H-diTTBP(x)BPs, x = 0, 1, 2-cis, 2-trans, 3, or 4) molecules forming a porous square structure on Ag(111) as observed in scanning tunneling microscopy (STM) at room temperature. Read the full text of the Research Article at 10.1002/cphc.202300355 . 相似文献
72.
73.
74.
In this note, we generalize some theorems on zero-sums with weights from [1], [4] and [5] in two directions. In particular,
we consider ℤ
p
d
for a general d and subgroups of Z*
p
as weights. 相似文献
75.
The thermodynamic properties and microscopic structure of liquid Fe–Si alloys at 1873 K were studied by using the regular associated solution model. The model was utilized to determine the complex concentration in a regular associated solution of Fe, Si and Fe2Si. The complex concentration was then used to calculate the integral excess free energy of mixing, activity, concentration fluctuations in the long-wavelength limit, SCC (0), and the Warren–Cowley short-range parameter α 1. The analysis suggests that heterocoordination leading to the formation of complex Fe2Si is likely to exist in the liquid and is of a strongly interacting nature. The theoretical analysis reveals that the alloy is more ordered towards the Fe-rich region. The observed asymmetry in the properties of mixing of Fe–Si alloys in the molten state is successfully explained on the basis of the regular associated solution model. 相似文献
76.
Bijit Mukherjee K. R. Shamasundar Satrajit Adhikari Michael Baer 《International journal of quantum chemistry》2019,119(16):e25949
In the present article are analyzed the non-adiabatic coupling terms (NACT) for two molecular systems, namely H3+ and H3. In contrast to previous occasions in which the NACTs are studied along (closed) circular contours usually surrounding conical intersections (ci), in the present article are studied distribution of the NACTs in (planar) configuration spaces (CS). The motivation for this study has to do with a novel idea being mentioned earlier (Molec. Phys., 116, 2435 [2018]; ArXiv:1801.00103) that NACTs are like a Glue (eventually) associated with the ability of creating molecules and/or protecting them from breaking up. It was found that the distributions of the NACTs due to the two molecules are similar as long as the attention is given to regions close to their equilateral cis, but then they behave significantly different in other regions. In case of H3+, the NACTs are distributed rather uniformly whereas, in case of H3 they become spiky the closer they approach the diatom axis. The main conclusion of this study is that the glue which has its origin in the NACTs is most likely to be effective in case of H3+ that explains the creation and later survival of this molecule. 相似文献
77.
An amperometric method for the determination of thiocarbamyl sulphonamides has been developed, based on the cleavage of the S-N bond by hydriodic acid. The method can also be applied for the cleavage of the S-S bond in thiuram disulphides and dibenzothiazyl disulphide, and thus provides a useful means for the estimation of these compounds as well. 相似文献
78.
Gulshan Ara Shariff E. Kabir Kalipada Kundu K. M. Abdul Malik 《Journal of chemical crystallography》2003,33(11):851-857
The dimeric complex [Mn2(-pyS)2(CO)6] (1) reacted with 2 equivalents of 2,2-bipyridyl (bipy), 1,10-phenanthroline (phen), and ethylenediamine (en) to give the corresponding monomeric complexes [Mn(1-pyS)(bipy)(CO)3] (2), [Mn(1-pyS)(phen)(CO)3] (3), and [Mn( 1-pyS)(en)(CO)3] (4). The pyS ligand in these complexes acts as a monodentate, two-electron donor ligand, which coordinates to manganese through the sulfur atom. This is confirmed by an X-ray structure determination of 2, which contains two structural isomers in the asymmetric unit. Crystals of this compound are the monoclinic, space group P2
1/c, a = 21.593(4), b = 10.463(2), c = 16.385(3) Å, = 102.468(13)°, V = 3614.5(12) Å3, and Z = 8. The three CO groups are facially distributed in both isomers, but the relative positions of the pyS and bipy ligands are different. 相似文献
79.
Lal RA Basumatary D Adhikari S Kumar A 《Spectrochimica acta. Part A, Molecular and biomolecular spectroscopy》2008,69(3):706-714
The monomer molybdenum(VI) complex [MoO(2)(napoxlhH(2))].2H(2)O (1) has been synthesized from the reaction of MoO(2)(acac)(2) with bis(2-hydroxy-1-naphthaldehyde)oxaloyldihydrazone (napoxlhH(4)) in 1:1 molar ratio in ethanol under reflux. This complex on reaction with pyridine/3-picoline/4-picoline yielded the dimer molybdenum(VI) complexes [Mo(2)O(4)(napoxlhH(2))(2)(A)(2)].2H(2)O (A=py (2), 3-pic (3), 4-pic (4)), whereas reaction with isonicotinoylhydrazine (inhH(3)) and salicyloylhydrazine (sylshH(3)) lead to the reduction of the metal centre yielding monomeric molybdenum(V) complexes [Mo(napoxlhH(2))(hzid)].2H(2)O (where hzidH(3)=inhH(3) (5) and sylshH(3) (6)). The complexes have been characterized by elemental analyses, molecular weight determinations, molar conductance data, magnetic moment data, electronic, IR, ESR and (1)H NMR spectroscopic studies. The complexes (5) and (6) are paramagnetic to the extent of one unpaired electron. The electronic spectra of the complexes are dominated by strong charge transfer bands. In all of the complexes, the principal dihydrazone ligand has been suggested to coordinate to the metal centres in the anti-cis-configuration. The complexes (1), (5) and (6) are suggested to have six-coordinate octahedral stereochemistry around molybdenum(VI) and molybdenum(V) metal centres, respectively, while the complexes (2)-(4) are suggested to have eight coordinate dodecahedral stereochemistry around molybdenum(VI) metal centre. 相似文献
80.
When a group of four states forms a subspace of the Hilbert space, i.e., appears to be strongly coupled with each other but very weakly interacts with all other states of the entire space, it is possible to express the nonadiabatic coupling (NAC) elements either in terms of s or in terms of electronic basis function angles, namely, mixing angles presumably representing the same sub-Hilbert space. We demonstrate that those explicit forms of the NAC terms satisfy the curl conditions--the necessary requirements to ensure the adiabatic-diabatic transformation in order to remove the NAC terms (could be often singular also at specific point(s) or along a seam in the configuration space) in the adiabatic representation of nuclear SE and to obtain the diabatic one with smooth functional form of coupling terms among the electronic states. In order to formulate extended Born-Oppenheimer (EBO) equations [J. Chem. Phys. 2006, 124, 074101] for a group of four states, we show that there should exist a coordinate independent ratio of the gradients for each pair of ADT/mixing angles leading to zero curls and, thereafter, provide a brief discussion on its analytical validity. As a numerical justification, we consider the first four eigenfunctions of the Mathieu equation to demonstrate the interesting features of nonadiabatic coupling (NAC) elements, namely, the validity of curl conditions and the nature of curl equations around CIs. 相似文献