Extended Active Space Ab Initio Ligand Field Theory: Applications to Transition-Metal Ions.

Ligand field theory (LFT) is one of the cornerstones of coordination chemistry since it provides a conceptual framework in which a great many properties of d- and f-element compounds can be discussed. While LFT serves as a powerful qualitative guide, it is not a tool for quantitative predictions on individual compounds since it incorporates semiempirical parameters that must be fitted to experiment. One way to connect the realms of first-principles electronic structure theory that has emerged as particularly powerful over the past decade is the ab initio ligand field theory (AILFT).

Air-stable four-coordinate cobalt(ii) single-ion magnets: experimental and ligand field analyses of correlations between dihedral angles and magnetic anisotropy.

For single-ion magnets (SIMs), understanding the effects of the local coordination environment and ligand field on magnetic anisotropy is key to controlling their magnetic properties. Here we present a series of tetracoordinate cobalt(ii) complexes of the general formula [LCo]X (where L is a bidentate diamido ligand) whose electron-withdrawing -CF substituents confer stability under ambient conditions. Depending on the cations X, these complexes adopt structures with greatly varying dihedral twist angle between the N-Co-N' chelate planes in the solid state (48.

Bimetallic Metal-Organic Frameworks (BMOF) and BMOF- Incorporated Membranes for Energy and Environmental Applications.

Bimetallic metal organic frameworks (BMOFs) are a class of crystalline solids and their structure comprises two metal ions in the lattice. BMOFs show a synergistic effect of two metal centres and enhanced properties compared to MOFs. By controlling the composition and relative distribution of two metal ions in the lattice the structure, morphology, and topology of BMOFs could be regulated resulting in an improvement in the tunability of pore structure, activity, and selectivity.

Study of the most relevant spin-orbit coupling descriptions of magnetic excitations in a series of lanthanide complexes.

We present a number of computationally cost-effective approaches to calculate magnetic excitations ( crystal field energies and magnetic anisotropies in the lowest spin-orbit multiplet) in lanthanide complexes. In particular, we focus on the representation of the spin-orbit coupling term of the molecular Hamiltonian, which has been implemented within the quantum chemistry package CERES using various approximations to the Breit-Pauli Hamiltonian. The approximations include the (i) bare one-electron approximation, (ii) atomic mean field and molecular mean field approximations of the two-electron term, (iii) full representation of the Breit-Pauli Hamiltonian.

Effect of use of High-Flow Nasal Cannula during Fiberoptic Intubation under General Anesthesia: A Randomized Controlled Trial.

Background: Oxygenation by high-flow nasal cannula (HFNC) is being widely studied in the intensive care unit and operation theater settings.

Aims And Objectives: The aim of this study is to determine the effect of HFNC during fiberoptic intubation in terms of time taken and ease of intubation.

Settings And Design: Randomized, prospective, and controlled study.

CERES: An ab initio code dedicated to the calculation of the electronic structure and magnetic properties of lanthanide complexes.

We have developed and implemented a new ab initio code, Ceres (Computational Emulator of Rare Earth Systems), completely written in C++11, which is dedicated to the efficient calculation of the electronic structure and magnetic properties of the crystal field states arising from the splitting of the ground state spin-orbit multiplet in lanthanide complexes. The new code gains efficiency via an optimized implementation of a direct configurational averaged Hartree-Fock (CAHF) algorithm for the determination of 4f quasi-atomic active orbitals common to all multi-electron spin manifolds contributing to the ground spin-orbit multiplet of the lanthanide ion. The new CAHF implementation is based on quasi-Newton convergence acceleration techniques coupled to an efficient library for the direct evaluation of molecular integrals, and problem-specific density matrix guess strategies.

The alignment of information systems with organizational objectives and strategies in health care.

Purpose: The alignment of information systems with organizational objectives and strategies is a key, contemporary challenge to organizations in general and the health care industry in particular. Researchers and managers alike believe that the selection of new information systems to support objectives and strategies focuses the organization on accomplishing its objectives and realizing the value of the investments in the systems. The purpose of this study was to help understand alignment in health care so that health care information systems planners can better achieve it.