In vivo imaging of the human brain at 1.5 T with 0.6-mm isotropic resolution

We present high-resolution in vivo anatomical scans with 3D whole-brain coverage and an isotropic resolution of 0.6 mm, obtained at a clinical field of 1.5 T. The data are acquired in 10 independent scans over two sessions using a 3D magnetization-prepared, gradient echo sequence, modified to output phase images in addition to magnitude images. The independent scans are coregistered to correct for head motion, prior to performing complex averaging. The resolution of the final, averaged image, is found to be equal to the nominal one.     

A new diterpene with two polymorphic modifications from a marine alga

A new diterpene, β-dictalediol monoacetate ( ), has been isolated from a brown alga X-ray crystal structure studies of have revealed the existence of two polymorphic modifications: dimorph in a chair/boat/chair conformation, and dimorph in a chair/chair/chair conformation.     

State-to-state dynamics of the Cl + CH3OH --> HCl + CH2OH reaction

Molecular chlorine, methanol, and helium are co-expanded into a vacuum chamber using a custom designed "late-mixing" nozzle. The title reaction is initiated by photolysis of Cl2 at 355 nm, which generates monoenergetic Cl atoms that react with CH3OH at a collision energy of 1960 +/- 170 cm(-1) (0.24 +/- 0.02 eV). Rovibrational state distributions of the nascent HCl products are obtained via 2 + 1 resonance enhanced multiphoton ionization, center-of-mass scattering distributions are measured by the core-extraction technique, and the average internal energy of the CH3OH co-products is deduced by measuring the spatial anisotropy of the HCl products. The majority (84 +/- 7%) of the HCl reaction products are formed in HCl(v = 0) with an average rotational energy of [Erot] = 390 +/- 70 cm(-1). The remaining 16 +/- 7% are formed in HCl(v = 1) and have an average rotational energy of [Erot] = 190 +/- 30 cm(-1). The HCl(v = 1) products are primarily forward scattered, and they are formed in coincidence with CH2OH products that have little internal energy. In contrast, the HCl(v = 0) products are formed in coincidence with CH2OH products that have significant internal energy. These results indicate that two or more different mechanisms are responsible for the dynamics in the Cl + CH3OH reaction. We suggest that (1) the HCl(v = 1) products are formed primarily from collisions at high impact parameter via a stripping mechanism in which the CH2OH co-products act as spectators, and (2) the HCl(v = 0) products are formed from collisions over a wide range of impact parameters, resulting in both a stripping mechanism and a rebound mechanism in which the CH2OH co-products are active participants. In all cases, the reaction of fast Cl atoms with CH3OH is with the hydrogen atoms on the methyl group, not the hydrogen on the hydroxyl group.     

Constrained optimization in delocalized internal coordinates

Using the recently introduced delocalized internal coordinates, in conjunction with the classical method of Lagrange multipliers, an algorithm for constrained optimization is presented in which the desired constraints do not have to be satisfied in the starting geometry. The method used is related to a previous algorithm by the same author for constrained optimization in Cartesian coordinates [J. Comput. Chem., 13 , 240 (1992)], but is simpler and far more efficient. Any internal (distance or angle/torsion) constraint can be imposed between any atoms in the system whether or not the atoms involved are formally bonded. Imposed constraints can be satisfied exactly. © 1997 John Wiley & Sons, Inc. J Comput Chem 18 :1079–1095, 1997     

Techniques for geometry optimization: A comparison of cartesian and natural internal coordinates

A comparison is made between geometry optimization in Cartesian coordinates, using an appropriate initial Hessian, and natural internal coordinates. Results on 33 different molecules covering a wide range of symmetries and structural types demonstrate that both coordinate systems are of comparable efficiency. There is a marked tendency for natural internals to converge to global minima whereas Cartesian optimizations converge to the local minimum closest to the starting geometry. Because they can now be generated automatically from input Cartesians, natural internals are to be preferred over Z-matrix coordinates. General optimization strategies using internal coordinates and/or Cartesians are discussed for both unconstrained and constrained optimization. © John Wiley & Sons, Inc.     

Middle School Mathematics Teachers’ Perceptions of the Common Core State Standards for Mathematics and Its Impact on the Instructional Environment

This study examines Middle School Mathematics Teachers’ (MSMTs') (N = 1,241) perceptions of the Common Core State Standards for Mathematics (CCSSM) and its impact on the instructional environment. A total of eight factors appear in the data. These factors include professional support, teachers’ use of district‐adopted and non‐district‐adopted curricular resources, influence of CCSSM assessment and teacher evaluation on the instructional environment, influence of the CCSSM on classroom instruction, teachers’ planning practices, and perceived rigor of the CCSSM. The data suggest that teachers’ use of digital resources located online was disconnected from their district‐adopted resources suggesting a lack of curricular coherence. MSMTs note that the CCSSM had caused them to incorporate more reform‐oriented practices such as exploration and productive struggle into their daily instruction. MSMTs also perceive that the CCSSM includes new content that is more rigorous than previous state standards. Sampled MSMTs state that while state assessments will measure CCSSM content, they are less likely to include more complex problems or the standards for mathematical practice. Teachers are more likely to read teacher resources than student textbook activities online and to use digital resources for remediation instead of inquiry activities. Over one‐third of MSMTs wanted more CCSSM professional development.     

Molecular structure of ThBr4(DME)2 (DME = 1,2-dimethoxyethane)

The molecular structure of ThBr₄(DME)₂ (DME = 1,2-dimethoxyethane), the first structurally characterized thorium complex containing a simple bidentate ether ligand, is described. The eight-coordinate complex presents a distorted dodecahedral geometry, with Th—Br and Th—O bond lengths in the ranges 2.8516(13)–2.8712(13) Å and 2.564(8)–2.620(8) Å, respectively. ThBr₄(DME)₂ is monoclinic, space group P2₁/n, a = 7.672(1), b = 14.581(1), c = 15.847(2) Å, = 102.24(1)°, V = 1732.4(3) ų, and Z = 4.     

Combinatorial conditions that imply word-hyperbolicity for 3-manifolds

Thurston conjectured that a closed triangulated 3-manifold in which every edge has degree 5 or 6, and no two edges of degree 5 lie in a common 2-cell, has word-hyperbolic fundamental group. We establish Thurston's conjecture by proving that such a manifold admits a piecewise Euclidean metric of non-positive curvature and the universal cover contains no isometrically embedded flat planes. The proof involves a mixture of computer computation and techniques from small cancellation theory.