Multiconfigurational second order perturbation theory was employed in order to describe the ground and excited states of C_60^(-n). Different choices of the active spaces are discussed and the possibility to apply multiconfigurational theory to study C_120 is investigated. The calculations were performed for all possible spin states (for selected charge) and show the preference of low spin state.

Double quantum dots (DQDs) hold great promise as building blocks for quantum technology as they allow for two electronic states to coherently couple. Defining QDs with materials rather than using electrostatic gating allows for QDs with a hard-wall confinement potential and more robust charge and spin states. An unresolved problem is how to individually address these QDs, which is necessary for co

We present a new framework for modeling hard diffractive events in photoproduction, implemented in the general purpose event generator Pythia 8. The model is an extension of the model for hard diffraction with dynamical gap survival in p p and p p ¯ collisions proposed in 2015, now also allowing for other beam types. It thus relies on several existing ideas: the Ingelman–Schlein approach, the fra

The first book to aid in the understanding of multiconfigurational quantum chemistry, Multiconfigurational Quantum Chemistry demystifies a subject that has historically been considered difficult to learn. Accessible to any reader with a background in quantum mechanics and quantum chemistry, the book contains illustrative examples showing how these methods can be used in various areas of chemistry,

The formalism underlying the calculations of local characteristics of the electronic structure of molecules and crystals by ab initio quantum-chemical methods was considered. Formulas for the bond order and the covalence and full valence of atoms in molecules and crystals were derived within the framework of the restricted and unrestricted Hartree-Fock methods. The correctness of the proposed appr

SPINK1+/ETS- prostate cancer is an aggressive disease with poor clinical outcome. New data suggest a novel treatment by upregulating the expression of miR-338-5p/-421 through epigenetic modulation or by miRNA replacement. This is a new and interesting concept that warrants further exploration in clinical trials.See related article by Bhatia et al., p. 2755.

The formalism developed in molecular theory for calculation of local electronic-structure characteristics in a nonorthogonal atomic basis is generalized to systems with translational symmetry. Expressions have been derived to describe the bond orders, covalency, and valence in a crystal for restricted and unrestricted Hartree-Fock methods. Nonempirical electronic-structure calculations and an anal

A new scheme for calculating the electronic structure of crystals, based on the CNDO (complete neglect of differential overlap) approximation, is used to calculate the potential energy surfaces of diamond. Elastic properties such as the stiffness constants, the angular dependences of the anisotropy factor of Young's modulus, the Poisson ratios, and the Debye temperature are investigated on the bas

The chemical bonding in a series of nickel mixed oxides, namely Li2NiO2, Na2NiO2, tetragonal and orthorhombic La2NiO4 for Ni(II), LiNiO2, NaNiO2, LaNiO3 for Ni(III), BaNiO3 for Ni(IV) and LaNiO2, 'LaSrNiO3' for Ni(I), is investigated from the results of electronic structure calculations, including both band structure and local properties, i.e. atomic charges, covalent bond orders and atomic valenc