O(N 3) scaling of two‐electron integrals during molecular geometry optimizationdoi:10.1063/1.467065OptimizationAb initio calculationsMolecular structureAbstract We propose an optimization technique designed specifically for molecular structureoptimization performed on an ab initio level. This gradient‐based ...
Fig.3b shows examples of generated C7N1O1H11isomers for two target values as well as the respective HOMO-LUMO gap distributions. In both cases, the majority of generated isomers exhibit gap values close to the respective target (±1 eV), i.e., outside of the range observed for these ...
dependent on changes in geometry induced by lattice vibrations due to their Coulombic/long-range nature ( ∝ r−3) compared to the exponential sensitivity of electronic couplings. In the hopping regime (large barriers) coupling fluctuations are beneficial for the localized exciton to overcome t...
Crystal structure and molecular geometry of an octahedral oxo-alkylidene complex of tungsten(VI), W(=O)(=CHCMe3)(PMe3)2Cl2 来自 Wiley 喜欢 0 阅读量: 41 作者:MR Churchill,AL Rheingold 摘要: The species W(=O)(=CHCMe3)(PMe3)2Cl2, active as a catalyst in the metathesis of olefins, ...
select article N-Benzylation of primary amines using magnetic Fe3O4 nanoparticles functionalized with hexamethylenetetramine as an efficient and recyclable heterogeneous catalyst Research articleAbstract only N-Benzylation of primary amines using magnetic Fe3O4 nanoparticles functionalized with hexamethylene...
an assessment of the influence of a metal-metal bond on the molecular geometry of an organometallic ligand-bridged complex JM Coleman,LF Dahl - 《Journal of the American Chemical Society》 被引量: 134发表: 1967年 The linear and nonlinear optical properties of organometallic chromophores derived ...
The strongest ferromagnetic coupling for the Cu6 hexagon of 2, the structure of which approximately provides the Cu6(μ3-O)12 cylindrical geometry, is demonstrated by the polarization mechanism based on the point-dipole approximation, which provides a decrease of the ferromagnetic interaction due to...
The structures were originally solved from Guinier photographs with a grid search procedure and the program MRIA using a priori information from NMR and mass spectra on the possible geometry of the molecules. Because the conformation of molecule (I) changed during the bond-restrained Rietveld...
menthol, the transmembrane domains from beginning of S1 to the end of TRP domain in cryo-EM structure of TRPM8 in the WS-12 bound state (PDB ID: 6NR2), icilin bound state (PDB ID: 6NR3), AMTB bound state (PDB ID: 6O6R), and TC-l 2014 bound state (PDB ID: 6O72) was ...
For each dimension the sections are colour-coded according to the geometry of the animal. f, Spearman correlations between the sections of the RNA tomography in each of the three dimensions. Epi: epidermis; Amb: ambulacrum. g, Expression profiles along the three dimensions of the RNA ...