There is, I think, something ethereal about i —the square root of minus one. I remember first hearing about it at school. It seemed an odd beast at that time—an intruder hovering on the edge of reality.

Usually familiarity dulls this sense of the bizarre, but in the case of i it was the reverse: over the years the sense of its surreal nature intensified. It seemed that it was impossible to write mathematics that described the real world in …

I and i

Three parallel algorithms for classical molecular dynamics are presented. The first assigns each processor a fixed subset of atoms; the second assigns each a fixed subset of inter-atomic forces to compute; the third assigns each a fixed spatial region. The algorithms are suitable for molecular dynamics models which can be difficult to parallelize efficiently—those with short-range forces where the neighbors of each atom change rapidly. They can be implemented on any distributed-memory parallel machine which allows for message-passing of data between independently executing processors. The algorithms are tested on a standard Lennard-Jones benchmark problem for system sizes ranging from 500 to 100,000,000 atoms on several parallel supercomputers--the nCUBE 2, Intel iPSC/860 and Paragon, and Cray T3D. Comparing the results to the fastest reported vectorized Cray Y-MP and C90 algorithm shows that the current generation of parallel machines is competitive with conventional vector supercomputers even for small problems. For large problems, the spatial algorithm achieves parallel efficiencies of 90% and a 1840-node Intel Paragon performs up to 165 faster than a single Cray C9O processor. Trade-offs between the three algorithms and guidelines for adapting them to more complex molecular dynamics simulations are also discussed.

Fast parallel algorithms for short-range molecular dynamics

抗原变异可使得多种致病微生物易于逃避宿主免疫应答。表达在感染红细胞表面的恶性疟原虫红细胞表面蛋白1（PfPMP1）与感染红细胞、内皮细胞、树突状细胞以及胎盘的单个或多个受体作用，在黏附及免疫逃避中起关键的作用。每个单倍体基因组var基因家族编码约60种成员，通过启动转录不同的var基因变异体为抗原变异提供了分子基础。

疟原虫var基因转换速率变化导致抗原变异[英]／Paul H, Robert P, Christodoulou Z, et al//Proc Natl Acad Sci U S A

Dye-sensitized solar cells (DSCs) offer the possibilities to design solar cells with a large flexibility in shape, color, and transparency. DSC research groups have been established around the worl ...

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Dye-Sensitized Solar Cells

/pdf/self-assembled-monolayers-of-thiolates-on-metals-as-a-form-1neb0hj3k4.pdf

Self-assembled monolayers of thiolates on metals as a form of nanotechnology.

A new class of highly conductive molecular solids: the partially oxidized phthalocyanines

In2O3 thin-film transistors (TFTs) were fabricated on various dielectrics [SiO2, self-assembled nanodielectrics (SANDs)] by spin-coating In2O3 film precursor solutions consisting of ethanolamine (EAA) and InCl3 in methoxyethanol. Optimized film microstructures are characterized by the high-mobility In2O3 00 L orientation and are obtained only within a well-defined range of base: In3+ molar ratios. Electron mobilities as high as ∼44 cm2 V−1 s−1 are measured for n+-Si/SAND/In2O3/Au devices using an EAA/In3+ molar ratio = 10. This result combined with Ion/Ioff ratios of ∼106 and <5 V operating voltages is encouraging for high-speed applications.

High Performance Solution-Processed Indium Oxide Thin-Film Transistors

Cofacial assembly of partially oxidized metallamacrocycles as an approach to controlling lattice architecture in low-dimensional molecular solids. Chemical and architectural properties of the "face-to-face" polymers [M(phthalocyaninato)O]n, where M = Si, Ge, and Sn

This contribution reports the efficient and regiospecific Cp‘2LnCH(SiMe3)2 (Ln = La, Nd, Sm, Lu; Cp‘ = η5-Me5C5)- and Me2SiCp‘‘2LnCH(SiMe3)2 (Ln = Nd, Sm; Cp‘‘ = η5-Me4C5)-catalyzed hydroamination/cyclization of aliphatic and aromatic aminoalkynes of the formula RC⋮C(CH2)nNH2 to yield the corresponding cyclic imines RCH2CN(CH2)n-1CH2, where R, n, Nt h-1 (°C) = Ph, 3, 77 (21 °C); Ph, 3, 2830 (60 °C); Me, 3, 96 (21 °C); CH2CMeCH2, 3, 20 (21 °C); H, 3, 580 (21 °C); Ph, 4, 4 (21 °C); Ph, 4, 328 (60 °C); Ph, 5, 0.11 (60 °C); and SiMe3, 3, >7600 (21 °C), and of aliphatic secondary amino-alkynes of the formula RC⋮C(CH2)3NHR1 to generate the corresponding cyclic enamines RCHCNR1(CH2)2CH2 where R, R1, Nt h-1 (°C) = SiMe3, CH2CHCH2, 56 (21 °C); H, CH2CHCH2, 27 (21 °C); SiMe3, CH2CH(CH2)3, 129 (21 °C); and H, CH2CH(CH2)3, 47 (21 °C). Kinetic and mechanistic evidence is presented arguing that the turnover-limiting step is an intramolecular alkyne insertion into the Ln−N bond followed by rapid protonolysis of the resu...

Tobin J. Marks

Papers

A new class of highly conductive molecular solids: the partially oxidized phthalocyanines

High Performance Solution-Processed Indium Oxide Thin-Film Transistors

Cofacial assembly of partially oxidized metallamacrocycles as an approach to controlling lattice architecture in low-dimensional molecular solids. Chemical and architectural properties of the "face-to-face" polymers [M(phthalocyaninato)O]n, where M = Si, Ge, and Sn

Organolanthanide-catalyzed intramolecular hydroamination/cyclization of aminoalkynes

Models for organometallic molecule-support complexes. Very large counterion modulation of cationic actinide alkyl reactivity