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

다중혈관 관상동맥 환자에서 y-문합을 이용하여 양쪽 내흉동맥만을 사용한 우회술의 조기 성적

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

Approaches, Derivatives and Applications Vasilios Georgakilas,† Michal Otyepka,‡ Athanasios B. Bourlinos,‡ Vimlesh Chandra, Namdong Kim, K. Christian Kemp, Pavel Hobza,‡,§,⊥ Radek Zboril,*,‡ and Kwang S. Kim* †Institute of Materials Science, NCSR “Demokritos”, Ag. Paraskevi Attikis, 15310 Athens, Greece ‡Regional Centre of Advanced Technologies and Materials, Department of Physical Chemistry, Faculty of Science, Palacky University Olomouc, 17. listopadu 12, 771 46 Olomouc, Czech Republic Center for Superfunctional Materials, Department of Chemistry, Pohang University of Science and Technology, San 31, Hyojadong, Namgu, Pohang 790-784, Korea Institute of Organic Chemistry and Biochemistry, Academy of Sciences of the Czech Republic, v.v.i., Flemingovo naḿ. 2, 166 10 Prague 6, Czech Republic

Functionalization of Graphene: Covalent and Non-Covalent Approaches, Derivatives and Applications

We investigate the thermoelectric properties of ${\beta}$-FeSi$_{\text2}$ using first principles electronic structure and Boltzmann transport calculations. We report a high thermopower for both \textit{p}- and \textit{n}-type ${\beta}$-FeSi$_{\text2}$ over a wide range of carrier concentration and in addition find the performance for \textit{n}-type to be higher than for the \textit{p}-type. Our results indicate that, depending upon temperature, a doping level of 3$\times10{^{20}}$ - 2$\times10{^{21}}$ cm${^{-3}}$ may optimize the thermoelectric performance.

Thermoelectric properties of ${\beta}$-FeSi$_{\text2}$

Accelerated Discovery of the Valley-Polarized Quantum Anomalous Hall Effect in MXenes

This paper investigates the propagation of horizontally polarised shear waves due to a point source in a magnetoelastic self-reinforced layer lying over a heterogeneous self-reinforced half-space. The heterogeneity is caused by consideration of quadratic variation in rigidity. The methodology employed combines an efficient derivation for Green’s functions based on algebraic transformations with the perturbation approach. Dispersion equation has been obtained in the closed form. The dispersion curves are compared for different values of magnetoelastic coupling parameters and inhomogeneity parameters. Also, the comparative study is being made through graphs to find the effect of reinforcement over the reinforced-free case on the phase velocity. It is observed that the dispersion equation is in assertion with the classical Love-type wave equation in the absence of reinforcement, magnetic field and heterogeneity. Moreover, some important peculiarities have been observed in graphs.

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Effect of Point Source, Self-Reinforcement and Heterogeneity on the Propagation of Magnetoelastic Shear Wave

The seasonal scale precipitation amount is an important ingredient in planning most of the agricultural practices (such as a type of crops, and showing and harvesting schedules). India being an agroeconomic country, the seasonal scale prediction of precipitation is directly linked to the socioeconomic growth of the nation. At present, seasonal precipitation prediction at regional scale is a challenging task for the scientific community. In the present study, an attempt is made to develop multi-model dynamical-statistical approach for seasonal precipitation prediction at the regional scale (meteorological subdivisions) over India for four prominent seasons which are winter (from December to February; DJF), pre-monsoon (from March to May; MAM), summer monsoon (from June to September; JJAS), and post-monsoon (from October to December; OND). The present prediction approach is referred as extended range forecast system (ERFS). For this purpose, precipitation predictions from ten general circulation models (GCMs) are used along with the India Meteorological Department (IMD) rainfall analysis data from 1982 to 2008 for evaluation of the performance of the GCMs, bias correction of the model results, and development of the ERFS. An extensive evaluation of the performance of the ERFS is carried out with dependent data (1982–2008) as well as independent predictions for the period 2009–2014. In general, the skill of the ERFS is reasonably better and consistent for all the seasons and different regions over India as compared to the GCMs and their simple mean. The GCM products failed to explain the extreme precipitation years, whereas the bias-corrected GCM mean and the ERFS improved the prediction and well represented the extremes in the hindcast period. The peak intensity, as well as regions of maximum precipitation, is better represented by the ERFS than the individual GCMs. The study highlights the improvement of forecast skill of the ERFS over 34 meteorological subdivisions as well as India as a whole during all the four seasons.

Evaluation of performance of seasonal precipitation prediction at regional scale over India

The stacking order of 2D materials can result in fascinating physical properties. Two different stacking orders (AA and AB) were recently identified in ReS2, a rising star in the transition metal d...

Abhishek K. Singh

Papers

Thermoelectric properties of ${\beta}$-FeSi$_{\text2}$

Accelerated Discovery of the Valley-Polarized Quantum Anomalous Hall Effect in MXenes

Effect of Point Source, Self-Reinforcement and Heterogeneity on the Propagation of Magnetoelastic Shear Wave

Evaluation of performance of seasonal precipitation prediction at regional scale over India

Nonlinear Optical Absorption of ReS2 Driven by Stacking Order