Introduction:Patients with the coronary slow flow phenomenon (SCF) frequently experience angina episodes. The purpose of this study was to determine efficacy of nicorandil in myocardial perfusion in patients with SCF. Methods: Twenty patients (50.85 ± 12.96 y) with SCF were studied.  We evaluate coronary slow flow according to protracted thrombolysis in m...

The parallel performance of the NWChem version 1.2 parallel direct-SCF code has been characterized on ve massively parallel supercomputers (IBM SP, Kendall Square KSR-2, Cray T3D and T3E, and Intel Touchstone Delta) using single-point energy calculations on seven molecules of varying size (up to 389 atoms) and composition ((rst-row atoms, halogens, and transition metals). We compare the perform...

Background: It is demonstrated that c-Kit( receptor of stem cell factor) mRNA is expressed in late 2-cell stage to the expanded and hatched blastocyst and the stem cell factor (SCF) transcript is detected in the oviduct and uterus. The aim of this study was to investigate the effect of different doses of SCF on mouse 2-cell embryo development in vitro. Materials and Methods: 4-6 weeks old femal...

A recently developed Thouless-expansion-based diagonalization-free approach for improving the efficiency of self-consistent field (SCF) methods (Noga and Šimunek, J. Chem. Theory Comput. 2010, 6, 2706) has been adapted to the four-component relativistic scheme and implemented within the program package ReSpect. In addition to the implementation, the method has been thoroughly analyzed, particul...

We analyze resonance Raman spectra of the nucleobase uracil in the short-time approximation calculated with multiconfigurational methods. We discuss the importance of static electron correlation by means of density-matrix renormalization group self-consistent field (DMRG-SCF) calculations. Our DMRG-SCF results reveal that a minimal active orbital space that leads to a qualitatively correct desc...

A major task for theoretical chemists is the development of methods to predict energy differences with chemical accuracy. Most quantum chemists agree that accurate prediction of relative energies requires application of theories that include electron correlation effects, effects not treated in self-consistent-field (SCF) calculations [1-4]. Estimates of molecular correlation energy have been ob...

Non-empirical SCF molecular-orbital calculations of the d-orbital energies in the complexes [MnF,-,CI,]*( i = 1-6) and distorted [MnFGlk(k = 2 or 4) have been made within a valence-electron approximation. These energies have been shown to be accurately modelled by a one-electron angular-overlap Hamiltonian. The angular-overlap parameters for CI and F have a relationship which is similar to that...

Dedicated to Prof. Dr. R oland Köster on the occasion o f his 60th birthday Z. Naturforsch. 39b, 1053-1057 (1984); received March 20, 1984 Topological-effect-on-molecular-orbitals (TEMO) theorem, ab initio Calculations, Dibora-diazarines Minimal STO-NG (N = 3, 4 and 6 ) basis set non-empirical HF SCF MO calculations have been performed for topologically related l,4-dibora-2,3-diazarine (S) and ...

This thesis is part of an effort to enable large–scale Hartree–Fock/Kohn–Sham (HF/KS) calculations. The objective is to model molecules and materials containing thousands of atoms at the quantum mechanical level. HF/KS calculations are usually performed with the Self-Consistent Field (SCF) method. This method involves two computationally intensive steps. These steps are the construction of the ...