This paper presents an analysis of the distribution of earthquake magnitudes for the period 1990–1998 in a broad area surrounding the epicenter of the 1995 Kobe earthquake. The frequency–magnitude distribution analysis is performed in a nonextensive statistical physics context. The nonextensive parameter qM, which is related to the frequency-magnitude distribution, reflects the existence of lon...

It has been suggested that some of the puzzles of QM are resolved if we allow that there is retrocausality in the quantum world. In particular, it has been claimed that this approach offers a path to a Lorentz-invariant explanation of Bell correlations, and other manifestations of quantum “nonlocality”, without action-at-a-distance. Some writers have suggested that this proposal can be supporte...

Problem Many attempts have been made, starting from Quantum mechanics (QM), to prove the non-viability of hidden-variable (HV) solutions, and to justify the unnaturalness of QM explanations over physical realism. In particular, Colbeck & Renner (C&R) (2011) claimed to prove that no extension of quantum theory can exist with better predictive power than quantum mechanics itself. This implies tha...

Here, we apply the harmonic Fourier beads (HFB) path optimization method to study chemical reactions involving covalent bond breaking and forming on quantum mechanical (QM) and hybrid QM∕molecular mechanical (QM∕MM) potential energy surfaces. To improve efficiency of the path optimization on such computationally demanding potentials, we combined HFB with conjugate gradient (CG) optimization. Th...

The accurate ab initio quantum chemical (QM) method multiconfigurational second-order perturbation (CASSPT2)/complete active space self-consistent field (CASSCF) has been used in conjunction with molecular mechanics (MM) procedures to compute molecular properties and photoinduced reactivity of DNA/RNA nucleobases (NABs) in isolation and within a realistic environment, in which the double helix ...

The main goal of the present paper is to study the local solvability of semilnear partial differential operators of the form F(u) = P(D)u + f (x, Q1(D)u, ......, QM (D)u), where P(D), Q1(D), ..., QM (D) are linear partial differntial operators of constant coefficients and f (x, v) is a C∞ function with respect to x and an entire function with respect to v. Under suitable assumptions on the nonl...

Quality management (QM) has often been advocated as being universally applicable to organizations. This is in contrast with the manufacturing strategy contingency approach of operations management (OM) which advocates internal and external consistency between manufacturing strategy choices. This article investigates, using the case-study method, whether customer focus practices—a distinctive su...

This chapter describes the theoretical background of quantum mechanical/molecular mechanical (QM/MM) implementation in deMon2k within framework auxiliary density functional theory (ADFT). It aims to give reader an overview current state art this QM/MM and perspectives for its future development. To end, we first derive ADFT working equations QM energy gradient expressions. Based on joint expres...

The division of a system under study in a quantum mechanical (QM) and a classical system in QM/MM molecular mechanical calculations is sometimes very natural, but a problem arises in the case of bonds crossing the QM/MM boundary. A new link model that uses a capping (link) atom to satisfy the valences of the quantum chemical system is presented, with the position of the capping atom depending o...

We recently developed a novel computational methodology, referred to as QM/MM-ER, to compute free energy change associated with a chemical reaction in a condensed phase by combining the quantum mechanical / molecular mechanical (QM/MM) method with a theory of solutions. In the present review article we illustrate an outline of the QM/MM-ER method. We also present an extension of the QM/MM-ER me...