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

Quantum ESPRESSO is an integrated suite of open-source computer codes for quantum simulations of materials using state-of-the-art electronic-structure techniques, based on density-functional theory, density-functional perturbation theory, and many-body perturbation theory, within the plane-wave pseudopotential and projector-augmented-wave approaches Quantum ESPRESSO owes its popularity to the wide variety of properties and processes it allows to simulate, to its performance on an increasingly broad array of hardware architectures, and to a community of researchers that rely on its capabilities as a core open-source development platform to implement their ideas In this paper we describe recent extensions and improvements, covering new methodologies and property calculators, improved parallelization, code modularization, and extended interoperability both within the distribution and with external software

/pdf/advanced-capabilities-for-materials-modelling-with-quantum-40poaosrve.pdf

Advanced capabilities for materials modelling with Quantum ESPRESSO.

Quantum ESPRESSO is an integrated suite of open-source computer codes for quantum simulations of materials using state-of-the art electronic-structure techniques, based on density-functional theory, density-functional perturbation theory, and many-body perturbation theory, within the plane-wave pseudo-potential and projector-augmented-wave approaches. Quantum ESPRESSO owes its popularity to the wide variety of properties and processes it allows to simulate, to its performance on an increasingly broad array of hardware architectures, and to a community of researchers that rely on its capabilities as a core open-source development platform to implement theirs ideas. In this paper we describe recent extensions and improvements, covering new methodologies and property calculators, improved parallelization, code modularization, and extended interoperability both within the distribution and with external software.

/pdf/advanced-capabilities-for-materials-modelling-with-quantum-1mm65lmkt8.pdf

Advanced capabilities for materials modelling with Quantum ESPRESSO

Here we summarize recent progress in machine learning for the chemical sciences. We outline machine-learning techniques that are suitable for addressing research questions in this domain, as well as future directions for the field. We envisage a future in which the design, synthesis, characterization and application of molecules and materials is accelerated by artificial intelligence.

/pdf/machine-learning-for-molecular-and-materials-science-2c34wzvcqw.pdf

Machine learning for molecular and materials science.

Two-dimensional MXenes, exfoliated from their parental precursors-MAX phases, exhibit several outstanding properties and have achieved several accomplishments in a vast range of fields. Developing novel and high-performance MXenes has become a vital task in materials science, so estimating the possibilities for exfoliation is a topic positioned at the research frontier. Here, the likelihood of exfoliating 36 M2AC MAX phases was explored by using density functional theory. For MAX phases, the composition-dependent mechanical performances were investigated, highlighting evident trends, and, more essentially, improving MAX phases toughness, which can be achieved via modulating the A site. Two novel criteria were then introduced to assess the probability of exfoliating MXenes from MAX phases, having less complexity and lower computational cost than the prior studies. The excellent agreement provided by the new criteria with the reported results demonstrates that they are feasible, reliable as well as easily accessible. Furthermore, some key features that were previously suggested to be related to exfoliation are instead determined to be weakly correlated with it. We thus performed a detailed numerical analysis to locate representative and correlated features that are fundamental for the exfoliation. Our findings provide deep insight into the synthesis process and accelerate the discovery of new MXenes. 

Enabling the transition to ductile MAX phases and the exfoliation to MXenes via tuning the A element

We present an investigation of the magnetic behavior of epitaxial MnAs films grown on GaAs(100). We address the dependence of the magnetic moment, ferromagnetic transition temperature ($T_c$) and magnetocrystalline anisotropy constants on epitaxial conditions. From thorough structural and magnetic investigations, our findings indicate a more complex relationship between strain and magnetic properties in MnAs films than a simple stretch/compression of the unit cell axes. While a small increase is seen in the anisotropy constants the enhancement of the magnetic moment at saturation is significant. X-ray magnetic circular dichroism results show a behavior of the spin- and orbital-moment which is consistent with a structural transition at $T_c$. In particular, we find that the ratio of the orbital to spin moment shows a marked increase in the coexistence region of the ferromagnetic $\alpha$- and paramagnetic $\beta$-phases, a result that is well in accord with the observed increase of the $c/a$-ratio in the same temperature region. The \textit{ab initio} density functional calculations reveal that the magnetic properties are more sensitive towards change in in-plane axis as compared to a change of the out-of-plane axis, which is explained by the analysis of band structures. The effects of electron correlation in MnAs using \textit{ab initio} dynamical mean field theory are also presented.

Magnetocrystalline anisotropy and uniaxiality of MnAs/GaAs(100) films

Local structural evolution in the anionic solid solution Zn Se x S 1 − x

In this article we employ density functional theory in the generalized gradient approximation to investigate the structural and electronic properties of the solid solution alloy ZnSe x S 1 − x in the wurtzite structure. We analyzed the character of the bond lengths and angles at the atomic scale, using a supercell approach that does not impose any constraint on the crystal potential. We show that the bond lengths of pristine ZnS and ZnSe compounds are almost preserved between nearest neighbors, which is diﬀerent from what would be anticipated if Vegard’s law were valid at the atomic level. We also show that bond lengths start behaving in accordance to Vegard’s law from the third shell of nearest neighbors onward, which in turn determines the average lattice parameters of the alloys determined by diﬀraction experiments. Fundamental building blocks around the anions are identiﬁed and are shown to be non-rigid but still volume preserving. Finally, the geometrical analysis is connected to the trend exhibited by the electronic structure, and in particular by the band gap. The latter is found to exhibit a small deviation from the linearity with respect to the Se concentration, in accordance to available experimental data. By assuming a quadratic dependence, we can extract a bowing parameter and analyze various contributions to it with various calculations under selected constraints. The structural deformation in response to the doping process is shown to be the driving force behind the deviation from linearity. The diﬀerence in stiﬀness between ZnS and ZnSe is showed to play a key role in the asymmetric behavior of the bowing parameter observed in the S-rich and Se-rich regions. Abstract In this document, we provide additional information about the distributions of the bond lengths and bond angles in the ZnSe x S 1 − x solid solutions, in the wurtzite structure. Histograms for the various distributions in the cubic zinc blende structure are also reported.

Structural and electronic properties of the random alloy ZnSe$_x$S$_{1-x}$

We describe an implementation of the LDA$+$DMFT method in the spr-kkr code. The auxiliary impurity model that is at the heart of the dynamical mean-field theory is solved by iterative diagonalization (the Lanczos method). We illustrate that the implemented scheme accurately models the electronic structure of Mott insulators, exemplified here by NiO.

Igor Di Marco

Papers

Enabling the transition to ductile MAX phases and the exfoliation to MXenes via tuning the A element

Magnetocrystalline anisotropy and uniaxiality of MnAs/GaAs(100) films

Local structural evolution in the anionic solid solution Zn Se x S 1 − x

Structural and electronic properties of the random alloy ZnSe$_x$S$_{1-x}$

Implementation of Exact Diagonalization in KKR\(+\)DMFT