The monotonic and non-monotonic variations of atomic properties within and between the rows of the periodic table underlie our understanding of chemistry and accounting for these variations has been a signature strength of quantum mechanics (QM). However, the computational burden of QM motivates the development of more efficient means of describing electrons and reactivity. The recently develop...

Analytical second derivatives for combined QM/MM calculations have been formulated and implemented in the CHARMM program interfaced with the ab initio quantum mechanical GAMESS and CADPAC programs. This makes possible evaluation of vibrational frequencies and infrared intensities in large systems that cannot be treated effectively by QM or MM alone; examples are polarizable molecules in solutio...

We report a systematic comparison of the dispersion and repulsion contributions to the free energy of solvation determined using quantum mechanical self-consistent reaction field (QM-SCRF) and classical methods. In particular, QM-SCRF computations have been performed using the dispersion and repulsion expressions developed in the framework of the integral equation formalism of the polarizable c...

BACKGROUND Is the implementation of Quality Management (QM) in health care proceeding satisfactorily and can national health care policies influence the implementation process? Policymakers and researchers in a country need to know the answer to this question. Cross country comparisons can reveal whether sufficient progress is being made and how this can be stimulated. The objective of the stud...

Conspectus The desire to study molecular systems that are much larger than what the current state-of-the-art ab initio or density functional theory methods could handle has naturally led to the development of novel approximate methods, including semiempirical approaches, reduced-scaling methods, and fragmentation methods. The major computational limitation of ab initio methods is the scaling pr...

DNA is the most important biological molecule, and its hydration contributes essentially to the structure and functions of the double helix. We analyze the microhydration of the individual bases of nucleic acids and their methyl derivatives using methods of molecular mechanics (MM) with the Poltev-Malenkov (PM), AMBER and OPLS force fields, as well as ab initio Quantum Mechanics (QM) calculatio...

The term proposition usually denotes in quantum mechanics (QM) an element of (standard) quantum logic (QL). Within the orthodox interpretation of QM the propositions of QL cannot be associated with sentences of a language stating properties of individual samples of a physical system, since properties are nonobjective in QM. This makes the interpretation of propositions problematical. The diffic...

Changes in the electronic transition energies and redox potentials because of metal substitution in bacteriochlorophyll a justify the recently suggested correlation between electronegativity øM, covalent radius, and an effective charge, QM, at the metal atom center. A simple electrostatic theory in which QM modifies the energies of the frontier molecular orbitals by Coulombic interactions with ...

A notion of quantum matrix (QM-) algebra generalizes and unifies two famous families algebras from the theory groups: RTT-algebras reflection equation (RE-) algebras. These being generated by components a ‘quantum’ M possess certain properties which resemble structure theorems ordinary theory. It turns out that such results are naturally derived in more general framework QM-algebras. In this wo...

A massively parallel program for quantum mechanical-molecular mechanical (QM/MM) molecular dynamics simulation, called Platypus (PLATform for dYnamic Protein Unified Simulation), was developed to elucidate protein functions. The speedup and the parallelization ratio of Platypus in the QM and QM/MM calculations were assessed for a bacteriochlorophyll dimer in the photosynthetic reaction center (...