Molecular design of ambipolar redox-active molecules II: closed-shell systems

This mini-review highlights key structural features that should be taken into account when creating ambipolar redox-active closed-shell metal-free molecules. This type of compound is strongly required for the fabrication of all-organic ‘poleless’ batteries and semiconductors. The suggested strategies aimed at stabilization of both oxidized (cationic) and reduced (anionic) redox-states are based on the comprehensive analysis of the most successful structures taken from the recent publications.     

Identifying aspirin polymorphs from combined DFT-based crystal structure prediction and solid-state NMR

A combined experimental and computational approach was used to distinguish between different polymorphs of the pharmaceutical drug aspirin. This method involves the use of ab initio random structure searching (AIRSS), a density functional theory (DFT)-based crystal structure prediction method for the high-accuracy prediction of polymorphic structures, with DFT calculations of nuclear magnetic resonance (NMR) parameters and solid-state NMR experiments at natural abundance. AIRSS was used to predict the crystal structures of form-I and form-II of aspirin. The root-mean-square deviation between experimental and calculated ¹H chemical shifts was used to identify form-I as the polymorph present in the experimental sample, the selection being successful despite the large similarities between the molecular environments in the crystals of the two polymorphs.     

Semilinear wave models with friction and viscoelastic damping

In this paper, we study the global (in time) existence of small data solutions to the Cauchy problem for the semilinear wave equation with friction, viscoelastic damping, and a power nonlinearity. We are interested in the connection between regularity assumptions for the data and the admissible range of exponents p in the power nonlinearity.     

无纵向电场分量离子波纹激光的小信号增益

在离子波纹摆动器中，改变电子束的入射方向，保证了离子波纹场的纵向分量为零，从而消除了纵向电场对离子波纹激光的不利影响。给出了束电子的运动轨迹，运用Madey定理计算了小振幅条件下该离子波纹激光的小信号增益。     

Inequalities for the Moments and Distribution of the Ladder Height of a Random Walk

We obtain upper bounds for the tail distribution of the first nonnegative sum of a random walk and for the moments of the overshoot over an arbitrary nonnegative level if the expectation of jumps is positive and close to zero. In addition, we find an estimate for the expectation of the first ladder epoch.     

空气/水界面水分子的取向和运动

对四种不同的实验构型下空气／水界面自由O-H键在3700cm~(-1)的和频振动光谱的分析表明,水分子在空气／水界面的取向运动只可能是在平衡位置附近有限角度之内的受限转动。界面水分子的自由O-H键取向距界面法线约33°,而取向分布或运动的宽度不超过15°。这一图像显著地不同于Wei等人(Phys. Rev. Lett.86,4799(2001))只通过单一的SFG实验构型所得出结论,即：空气／水界面的水分子在超快的振动弛豫时间内在很大的角度范围内运动。     

Asymptotic expansions for eigenvalues in the presence of small inhomogeneities

We provide a rigorous derivation of an asymptotic formula for perturbations in the eigenvalues caused by the presence of a finite number of inhomogeneities of small diameter with conductivity different from the background conductivity. Copyright © 2003 John Wiley & Sons, Ltd.     

Rovibrational matrix elements of polarizability of HD, HT and DT molecules

Fresh computations of rovibrational matrix elements of the polarizability α[=(α_||+2α_⊥)/3] and the polarizability anisotropy γ(=α_||−α_⊥) of the heteronuclear isotopomers, HD, HT, and DT, of the hydrogen molecule are presented. The computations combine the most accurate polarizability functions α(R) and γ(R) (R being the bond distance) on the one hand and the most accurate adiabatic potential on the other. The calculations are extended to the product operators xα and xγ where x is the centre of mass to centre of charge separation in the heteronuclear species. The latter matrix elements are needed, additionally, for elucidating the absorption intensities of some of the zero-phonon rovibrational transitions peculiar to the heteronuclear species in the crystalline phase.