We generalize the ZX calculus to quantum systems of dimension higher than two. The resulting calculus is sound and universal for quantum mechanics. We define the notion of a mutually unbiased qudit theory and study two particular instances of these theories in detail: qudit stabilizer quantum mechanics and Spekkens-Schreiber toy theory for dits. The calculus allows us to analyze the structure o...

An Erbium(III) quaternary chelate, nitratebis(2,4-hexanedionate)mono(2,2-bipyridine) erbium(III), has been synthesized and its structure elucidated by X-ray diffraction. There are two independent lanthanide complexes in the asymmetric unit cell. The ligands coordinate the Er(III) in a square anti-prismatic geometry. In the theoretical part of this study, semi-empirical quantum chemistry methods...

We describe methods for predicting cytochrome P450 (CYP) metabolism incorporating both pathway-specific reactivity and isoform-specific accessibility considerations. Semiempirical quantum mechanical (QM) simulations, parametrized using experimental data and ab initio calculations, estimate the reactivity of each potential site of metabolism (SOM) in the context of the whole molecule. Ligand-bas...

Semi-empirical quantum chemistry methods offer a very interesting compromise between accuracy and computational load. In order to assess the performance of NDDO methods in the interpretation of terahertz spectra, the low frequency vibration modes of three crystalline materials, namely, polyethylene, poly(vinylidene fluoride) form II and α-D-glucose have been studied using the PM6 and PM7 Hamilt...

Partial atomic charges describe the distribution of electron density in a molecule, and therefore they provide clues regarding the chemical behaviour of molecules. Atomic charges are frequently used in molecular modelling applications such as molecular dynamics, docking, conformational searches, binding site prediction, etc. Recently, partial atomic charges have also become popular chemoinforma...

Some of the articles address the difficulties students have learning particular aspects of quantum mechanics. Others describe different interpretations, formulations, and representations in quantum mechanics. Still others discuss novel applications or some of the more subtle conceptual issues in quantum mechanics. A few of the articles address the integration of workable and affordable quantum ...

Bohmian mechanics is a theory of quantum phenomena based on a particle picture. On a fundamental level, it explains the world around us in terms of point particles that move on deterministic paths. When used to describe experimental situations, Bohmian mechanics yields the textbook formalism of quantum mechanics, and can therefore be considered as an explanation of the axioms of standard quantu...

This is the first chapter of a new and unconventional textbook on quantum mechanics and quantum field theory. The chapter introduces standard quantum mechanics by means of a symmetry principle, without reference to classical mechanics. The mathematical foundation of this approach comes from a recent paper of Naudts and Kuna on covariance systems. The standard representation of quantum mechanics...

Understanding gravity in the framework of quantum mechanics is one of the great challenges in modern physics. However, the lack of empirical evidence has lead to a debate on whether gravity is a quantum entity. Despite varied proposed probes for quantum gravity, it is fair to say that there are no feasible ideas yet to test its quantum coherent behavior directly in a laboratory experiment. Here...

Human beings use different methods to understand the world, religiously or scientifically, empirically or theoretically, synthetically or analytically. Quantum chemistry is one of the these methods. Starting from first principles of quantum mechanics, applying different mathematical and physical approximations, the behaviors of molecules are described. Before the discussion of the complex theor...