The construction of a family of real Hamiltonian forms (RHF) for the special class of affine 1+ 1-dimensional Toda field theories (ATFT) is reported. Thus the method, proposed in [1] for systems with finite number of degrees of freedom is generalized to infinitedimensional Hamiltonian systems. The construction method is illustrated on the explicit nontrivial example of RHF of ATFT related to th...

The frozen domain effective fragment molecular orbital method is extended to allow for the treatment of a single fragment at the MP2 level of theory. The approach is applied to the conversion of chorismate to prephenate by Chorismate Mutase, where the substrate is treated at the MP2 level of theory while the rest of the system is treated at the RHF level. MP2 geometry optimization is found to l...

Quantum chemical calculations have been performed to compute optimized molecular geometry, atomic charges and vibrational characteristics for 2-hydroxy-3-methoxy-N-(2-chloro-benzyl)-benzaldehyde-imine (C15H14O2NCl) in the ground state using restricted Hartree-Fock (RHF) and density functional theory (DFT) methods with 6-31+G** basis set. NBO analysis is also performed. The IR and Raman spectra ...

The synthesis and characterization of [Cu2(L)(3,5 prz)] (L1=1,3-Bis(2-hydroxy-3,5-chlorosalicylideneamino)propan-2-ol) 1 and of [Cu2(L)(3,5 prz)] (L2=1,3-Bis(2-hydroxy-bromosalicylideneamino)propan-2-ol) 2 are reported. The compounds were studied by elemental analysis, infrared and electronic spectra. The structure of the Cu2(L)(3,5 prz)] complex was determined by x-ray diffraction. The magneto...

Although renal hyperfiltration (RHF) or an abnormal increase in GFR has been associated with many lifestyles and clinical conditions, including diabetes, its clinical consequence is not clear. RHF is frequently considered to be the result of overestimating true GFR in subjects with muscle wasting. To evaluate the association between RHF and mortality, 43,503 adult Koreans who underwent voluntar...

Rigorously continuous and smooth potential energy surfaces, as well as exact analytic gradients, are obtained for a conductorlike screening solvation model (CPCM, a variant of the general COSMO) with Hartree-Fock (RHF, ROHF, UHF, and MCSCF) and density functional theory (R-DFT, RO-DFT, and U-DFT) methods using a new tessellation scheme, fixed points with variable areas (FIXPVA). In FIXPVA, sphe...

Purified recombinant human heavy subunit (rHF, acidic) and recombinant human light subunit (rLF, basic) ferritins were assessed for their effects in vitro on colony formation by normal human granulocyte-macrophage (CFU-GM) and erythroid (BFU-E) progenitor cells. The purity of the samples was confirmed by electrophoresis in both nondenaturing and denaturing conditions and silver staining. Concen...

Using the axially deformed relativistic Hartree-Fock-Bogoliubov (D-RHFB) model, we explore mechanism behind parity inversion and halo occurrence in $^{11}$Be, which are well reproduced by RHF Lagrangian PKA1. It is illustrated that evidently enhanced deformation effects $\pi$-pseudo-vector $\rho$-tensor couplings PKA1 crucial for correctly describing both even-parity ground state (GS) neutron o...

The Ionization Potential (IP) of chemical species is paramount importance for the Matrix Assisted Laser Desorption/Ionization (MALDI) analyticaltechnique. Specifically, IPs are used in MALDI MS Electron Transfer (ET) as a parameter to select matrix given family species. We useda quantum methodology computationally determine set photosensible phytoplanktonic pigments. These calculations could be...

The Conformational stability and barriers of interconversion between the eis and gauche conformers of vinyldichlorosilane, CH2CHSiHCl2, have been studied using ab initio calculations employing the RHF/3-21G* and RHF/6-31G* basis sets. The eis conformer was found to be more stable than the gauche one by 45 cm" (539 J/mol) and 140 cm" (1.68 kJ/mol) from the RHF/3-21G* and RHF/6-31G* basis sets, r...