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31.
Dimakis N Iddir H Díaz-Morales RR Liu R Bunker G Chung EH Smotkin ES 《The journal of physical chemistry. B》2005,109(5):1839-1848
The C-O stretching frequency (nu(CO)) of atop CO/Pt in PtRu alloys is compositionally tuned in proportion to the Pt mole percent. The application of a Blyholder-Bagus type mechanism (i.e., increased back-donation from the metal d-band to the hybridized 2pi CO molecular orbitals (MOs)) to compositional tuning has been paradoxical because (1) a Pt-C bond contraction, expected with increased back-donation as the Pt mole percent is reduced, is not observed (i.e., calculated Pt-C bond is either elongated or insensitive to alloying and the binding energies of CO/Pt decrease with alloying) and (2) the lowering d-band center and increased d-band vacancies upon alloying (suggesting less back-donation to the higher energy metal hybridized 2pi CO MOs) must be reconciled with the alloy-induced red shift of the nu(CO). A library of spin-optimized Pt and Pt alloy clusters was the basis of density functional theory (DFT) calculations of CO binding energies, nu(CO) values, shifts, and broadening of 5sigma/2pi CO MO upon hybridization with the alloy orbitals and a DFT derived Mulliken electron population analysis. The DFT results, combined with FEFF8 local density of states (LDOS) calculations, validate a 5sigma donation-2pi back-donation mechanism, reconciling the direction of alloy compositional tuning with the lowering of the d-band center and increased vacancies. Although the d-band center decreases in energy with alloying, an asymmetric increase in the dispersion of the d-band is accompanied by an upshift of the metal cluster HOMO level. Concomitantly, the hybridization and renormalization of the CO 5sigma/2pi states results in a broadening of the 5sigma/2pi manifold with additional lower energy states closer to the upshifted (with respect to the pure Pt cluster) HOMO of the alloy cluster. The dispersion toward higher energies of the alloy d-density of states results in more 5sigma/2pi CO filled states (i.e., enhanced 2pi-back-donation). Finally, Mulliken and FEFF8 electron population analysis shows that the increase of the average d-band vacancies upon alloying and additional 2pi back-donation are not mutually exclusive. The d-electron density of the CO-adsorbed Pt atom increases with alloying while the average d-electron density throughout the cluster is reduced. The localized electron density is manifested as an electrostatic wall effect, preventing the Pt-C bond contractions expected with increased back-donation to the 2pi CO MOs. 相似文献
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33.
Classical trajectories on a well coupled model potential energy surface have been used to study the effects of mode localized excitation on unimolecular decomposition in C2H6. The results display both apparent and intrinsic non-statistical effects that can be ascribed to restrictions in intramolecular energy transfer both among the CH vibrations and between these CC motion. 相似文献
34.
P.R. Bunker 《Chemical physics letters》1974,27(3):322-324
Within the Born-Oppenheimer approximation homopolar isotopically unsymmetric diatomic ions (HD+, 14N15N+, 35Cl37Cl+, etc.) have D∞h symmetry and a non-vanishing dipole moment. This apparent paradox is reconciled here by treating carefully the transformation properties of the dipole moment operator in the D∞h group. 相似文献
35.
Akerib DS Alvaro-Dean J Armel-Funkhouser MS Attisha MJ Baudis L Bauer DA Beaty J Brink PL Bunker R Burke SP Cabrera B Caldwell DO Callahan D Castle JP Chang CL Choate R Crisler MB Cushman P Dixon R Dragowsky MR Driscoll DD Duong L Emes J Ferril R Filippini J Gaitskell RJ Haldeman M Hale D Holmgren D Huber ME Johnson B Johnson W Kamat S Kozlovsky M Kula L Kyre S Lambin B Lu A Mahapatra R Manalaysay AG Mandic V May J McDonald R Merkel B Meunier P Mirabolfathi N Morrison S Nelson H Nelson R 《Physical review letters》2004,93(21):211301
We report the first results from a search for weakly interacting massive particles (WIMPs) in the Cryogenic Dark Matter Search experiment at the Soudan Underground Laboratory. Four Ge and two Si detectors were operated for 52.6 live days, providing 19.4 kg d of Ge net exposure after cuts for recoil energies between 10 and 100 keV. A blind analysis was performed using only calibration data to define the energy threshold and selection criteria for nuclear-recoil candidates. Using the standard dark-matter halo and nuclear-physics WIMP model, these data set the world's lowest exclusion limits on the coherent WIMP-nucleon scalar cross section for all WIMP masses above 15 GeV/c2, ruling out a significant range of neutralino supersymmetric models. The minimum of this limit curve at the 90% C.L. is 4 x 10(-43) cm2 at a WIMP mass of 60 GeV/c2. 相似文献
36.
Ahmed Z Akerib DS Arrenberg S Bailey CN Balakishiyeva D Baudis L Bauer DA Brink PL Bruch T Bunker R Cabrera B Caldwell DO Cooley J do Couto e Silva E Cushman P Daal M DeJongh F Di Stefano P Dragowsky MR Duong L Fallows S Figueroa-Feliciano E Filippini J Fox J Fritts M Golwala SR Hall J Hennings-Yeomans R Hertel SA Holmgren D Hsu L Huber ME Kamaev O Kiveni M Kos M Leman SW Liu S Mahapatra R Mandic V McCarthy KA Mirabolfathi N Moore D Nelson H Ogburn RW Phipps A Pyle M Qiu X Ramberg E Rau W 《Physical review letters》2011,106(13):131302
We report results from a reanalysis of data from the Cryogenic Dark Matter Search (CDMS II) experiment at the Soudan Underground Laboratory. Data taken between October 2006 and September 2008 using eight germanium detectors are reanalyzed with a lowered, 2 keV recoil-energy threshold, to give increased sensitivity to interactions from weakly interacting massive particles (WIMPs) with masses below ~10 GeV/c(2). This analysis provides stronger constraints than previous CDMS II results for WIMP masses below 9 GeV/c(2) and excludes parameter space associated with possible low-mass WIMP signals from the DAMA/LIBRA and CoGeNT experiments. 相似文献
37.
Bunker A Männistö P St Pierre JF Róg T Pomorski P Stimson L Karttunen M 《SAR and QSAR in environmental research》2008,19(1-2):179-189
Results from extensive 70 ns all-atom molecular dynamics simulations of catechol-O-methyltransferase (COMT) enzyme are reported. The simulations were performed with explicit TIP3P water and Mg2+ ions. Four different crystal structures of COMT, with and without different ligands, were used. These simulations are among the most extensive of their kind and as such served as a stability test for such simulations. On the methodological side we found that the initial energy minimization procedure may be a crucial step: particular hydrogen bonds may break, and this can initiate an irreversible loss of protein structure that becomes observable in longer time scales of the order of tens of nanoseconds. This has important implications for both molecular dynamics and quantum mechanics-molecular mechanics simulations. 相似文献
38.
39.
Bunker BC Huber DL Kushmerick JG Dunbar T Kelly M Matzke C Cao J Jeppesen JO Perkins J Flood AH Stoddart JF 《Langmuir : the ACS journal of surfaces and colloids》2007,23(1):31-34
Tethered supramolecular machines represent a new class of active self-assembled monolayers in which molecular configurations can be reversibly programmed using electrochemical stimuli. We are using these machines to address the chemistry of substrate surfaces for integrated microfluidic systems. Interactions between the tethered tetracationic cyclophane host cyclobis(paraquat-p-phenylene) and dissolved pi-electron-rich guest molecules, such as tetrathiafulvalene, have been reversibly switched by oxidative electrochemistry. The results demonstrate that surface-bound supramolecular machines can be programmed to adsorb or release appropriately designed solution species for manipulating surface chemistry. 相似文献
40.
Ostojić B Bunker PR Schwerdtfeger P Assadollahzadeh B Jensen P 《Physical chemistry chemical physics : PCCP》2011,13(16):7546-7553
The present study of MgOMg is a continuation of our theoretical work on Group 2 M(2)O hypermetallic oxides. Previous ab initio calculations have shown that MgOMg has a linear (1)Σ(g)+ ground electronic state and a very low lying first excited triplet electronic state that is also linear; the triplet state has (3)Σ(u)+ symmetry. No gas phase spectrum of this molecule has been assigned, and here we simulate the infrared absorption spectrum for both states. We calculate the three-dimensional potential energy surface, and the electric dipole moment surfaces, of each of the two states using a multireference configuration interaction (MRCISD) approach based on full-valence complete active space self-consistent field (FV-CASSCF) wavefunctions with a cc-pCVQZ basis set. A variational MORBID calculation using our potential energy and dipole moment surfaces is performed to determine rovibrational term values and to simulate the infrared absorption spectrum of the two states. We also calculate the dipole polarizability of both states at their equilibrium geometry in order to assist in the interpretation of future beam deflection experiments. Finally, in order to assist in the analysis of the electronic spectrum, we calculate the vertical excitation energies, and electric dipole transition matrix elements, for six excited singlet states and five excited triplet states using the state-average full valence CASSCF-MRCISD/aug-cc-pCVQZ procedure. 相似文献