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

Wave-particle duality is an inherent peculiarity of the quantum world. The double-slit experiment has been frequently used for understanding different aspects of this fundamental concept. The occurrence of interference rests on the lack of which-way information and on the absence of decoherence mechanisms, which could scramble the wave fronts. Here, we report on the observation of two-center interference in the molecular-frame photoelectron momentum distribution upon ionization of the neon dimer by a strong laser field. Postselection of ions, which are measured in coincidence with electrons, allows choosing the symmetry of the residual ion, leading to observation of both, gerade and ungerade, types of interference.

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Double-slit photoelectron interference in strong-field ionization of the neon dimer.

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Table Of Integrals Series And Products

Electronic excitations lie at the origin of most of the commonly measured spectra. However, the first-principles computation of excited states requires a larger effort than ground-state calculations, which can be very efficiently carried out within density-functional theory. On the other hand, two theoretical and computational tools have come to prominence for the description of electronic excitations. One of them, many-body perturbation theory, is based on a set of Green’s-function equations, starting with a one-electron propagator and considering the electron-hole Green’s function for the response. Key ingredients are the electron’s self-energy S and the electron-hole interaction. A good approximation for S is obtained with Hedin’s GW approach, using density-functional theory as a zero-order solution. First-principles GW calculations for real systems have been successfully carried out since the 1980s. Similarly, the electron-hole interaction is well described by the Bethe-Salpeter equation, via a functional derivative of S. An alternative approach to calculating electronic excitations is the time-dependent density-functional theory (TDDFT), which offers the important practical advantage of a dependence on density rather than on multivariable Green’s functions. This approach leads to a screening equation similar to the Bethe-Salpeter one, but with a two-point, rather than a four-point, interaction kernel. At present, the simple adiabatic local-density approximation has given promising results for finite systems, but has significant deficiencies in the description of absorption spectra in solids, leading to wrong excitation energies, the absence of bound excitonic states, and appreciable distortions of the spectral line shapes. The search for improved TDDFT potentials and kernels is hence a subject of increasing interest. It can be addressed within the framework of many-body perturbation theory: in fact, both the Green’s functions and the TDDFT approaches profit from mutual insight. This review compares the theoretical and practical aspects of the two approaches and their specific numerical implementations, and presents an overview of accomplishments and work in progress.

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Electronic excitations: density-functional versus many-body Green's-function approaches

We introduce density functional theory and review recent progress in its application to transition metal chemistry. Topics covered include local, meta, hybrid, hybrid meta, and range-separated functionals, band theory, software, validation tests, and applications to spin states, magnetic exchange coupling, spectra, structure, reactivity, and catalysis, including molecules, clusters, nanoparticles, surfaces, and solids.

Density functional theory for transition metals and transition metal chemistry

One of the most significant developments in computational atomic and molecular physics in recent years has been the introduction of B-spline basis sets in calculations of atomic and molecular structure and dynamics. B-splines were introduced in applied mathematics more than 50 years ago, but it has been in the 1990s, with the advent of powerful computers, that the number of applications has grown exponentially. In this review we present the main properties of B-splines and discuss why they are useful to solve different problems in atomic and molecular physics. We provide an extensive reference list of theoretical works that have made use of B-spline basis sets up to 2000. Among these, we have focused on those applications that have led to the discovery of new interesting phenomena and pointed out the reasons behind the success of the approach.

https://iopscience.iop.org/article/10.1088/0034-4885/64/12/205/pdf

Applications of B-splines in atomic and molecular physics

Advances in attosecond science have led to a wealth of important discoveries in atomic, molecular, and solid-state physics and are progressively directing their footsteps toward problems of chemical interest. Relevant technical achievements in the generation and application of extreme-ultraviolet subfemtosecond pulses, the introduction of experimental techniques able to follow in time the electron dynamics in quantum systems, and the development of sophisticated theoretical methods for the interpretation of the outcomes of such experiments have raised a continuous growing interest in attosecond phenomena, as demonstrated by the vast literature on the subject. In this review, after introducing the physical mechanisms at the basis of attosecond pulse generation and attosecond technology and describing the theoretical tools that complement experimental research in this field, we will concentrate on the application of attosecond methods to the investigation of ultrafast processes in molecules, with emphasis i...

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Attosecond Electron Dynamics in Molecules.

Convergence of the multicenter B-spline DFT approach for the continuum

The ionization probability of ${\mathrm{N}}_{2}$, ${\mathrm{O}}_{2}$, and ${\mathrm{CO}}_{2}$ in intense laser fields is studied theoretically as a function of the alignment angle by solving the time-dependent Schr\"odinger equation numerically assuming only the single-active-electron approximation. The results are compared to recent experimental data [D. Pavi\ifmmode \check{c}\else \v{c}\fi{}i\ifmmode \acute{c}\else \'{c}\fi{} et al., Phys. Rev. Lett. 98, 243001 (2007)] and good agreement is found for ${\mathrm{N}}_{2}$ and ${\mathrm{O}}_{2}$. For ${\mathrm{CO}}_{2}$ a possible explanation is provided for the failure of simplified single-active-electron models to reproduce the experimentally observed narrow ionization distribution. It is based on a field-induced coherent core-trapping effect.

Alignment-Dependent Ionization of N 2 , O 2 , and CO 2 in Intense Laser Fields

Light is one of the most powerful and precise tools allowing us to control, shape and create new phases of matter. In this task, the magnetic component of a light wave has so far played a unique role in defining the wave's helicity, but its influence on the optical response of matter is weak. Chiral molecules offer a typical example where the weakness of magnetic interactions hampers our ability to control the strength of their chiral optical response. It is limited several orders of magnitude below the full potential. Here we introduce freely propagating locally and globally chiral electric fields, which interact with chiral quantum systems extremely efficiently. To demonstrate the degree of control enabled by such fields, we focus on the nonlinear optical response of randomly oriented chiral molecules. We show full control over intensity, polarization and propagation direction of the chiral optical response, enabling its background-free detection. This response can be fully suppressed or enhanced at will depending on the molecular handedness, achieving the ultimate limit in chiral discrimination. Our findings open a way to extremely efficient control of chiral matter and to ultrafast imaging of chiral structure and dynamics in gases, liquids and solids.

Piero Decleva

Papers

Applications of B-splines in atomic and molecular physics

Attosecond Electron Dynamics in Molecules.

Convergence of the multicenter B-spline DFT approach for the continuum

Alignment-Dependent Ionization of N 2 , O 2 , and CO 2 in Intense Laser Fields

Locally and globally chiral fields for ultimate control of chiral light matter interaction