نتایج جستجو برای: fock method rhf

تعداد نتایج: 1635690  

Journal: :Journal of computational chemistry 2008
Pablo Echenique José Luis Alonso

We present an exhaustive study of more than 250 ab initio potential energy surfaces (PESs) of the model dipeptide HCO-L-Ala-NH(2). The model chemistries (MCs) investigated are constructed as homo- and heterolevels involving possibly different RHF and MP2 calculations for the geometry and the energy. The basis sets used belong to a sample of 39 representants from Pople's split-valence families, ...

B. Khalil Hadad M. Monajjemi

Biological materials. recently. are the building blocks of several self-assembling peptide and protein systems.The main challenge In molecular self-assembly is to design molecular building blocks that can undergospontaneous organization. These cyche peptides were produced by an alternating fl'ell number of D- and Laminoacids.which interact through non-covalent interactions co an array of selfas...

Journal: :European Heart Journal 2021

Abstract Introduction Mortality of tricuspid valve (TV) surgery for severe secondary regurgitation (TR) remains relatively high. Current guidelines advise in patients with symptomatic TR as a concomitant procedure to left-sided surgery. Right ventricular (RV) dysfunction is an important prognostic marker and may appear late the natural history TR. How staging algorithm right heart failure (RHF)...

Journal: :Journal of the Society for Cardiovascular Angiography & Interventions 2023

Right heart failure (RHF) is common amongst patients in cardiogenic shock (CS) and best diagnosed with use of a pulmonary artery catheter (PAC). Unfortunately PACs remains low (<20%) even cases CS. Early identification treatment RVF may improve outcomes for such patients. We propose machine learning algorithm to detect presenting who are treated an Impella CP. leveraged clinical data collected ...

Journal: :Chemistry of Materials 2021

Ferroelectric properties of haloantimonates(III) and halobismuthates(III) have been detected for as much 40 structures belonging to 7 different types anionic networks, with RMX4, R2MX5, R3M2X9, R5M2X11 stoichiometries being the most frequently reported host these properties. We report on first ferroelectric halobismuthate(III) family a R3MX6 stoichiometry, that is, tris(acetamidinium)hexabromob...

Journal: :The Journal of biological chemistry 2003
Gareth A Roberts Ayhan Celik Dominic J B Hunter Tobias W B Ost John H White Stephen K Chapman Nicholas J Turner Sabine L Flitsch

p450 RhF from Rhodococcus sp. NCIMB 9784 is the first example of a new class of cytochrome p450 in which electrons are supplied by a novel, FMN- and Fe/S-containing, reductase partner in a fused arrangement. We have previously cloned the gene encoding the enzyme and shown it to comprise an N-terminal p450 domain fused to a reductase domain that displays similarity to the phthalate family of oxy...

Journal: :Journal of Chemical Physics 2021

L\"owdin's symmetry dilemma is an ubiquitous issue in approximate quantum chemistry. In the context of Hartree-Fock (HF) theory, use Slater determinants with some imposed constraints to preserve symmetries exact problem may lead physically unreasonable potential energy surfaces. On other hand, lifting these leads so-called broken solutions that usually provide better energetics, at cost losing ...

2017
S. J. Clark T. W. Hollins K. Refson N. I. Gidopoulos

We extend the formalism of local exchange methods to calculate and investigate the electronic structure of metals. It is well-known that the Hatree-Fock method when applied to metals shows unphysical behaviour, however the accurate treatment of exchange via DFT’s exact exchange method (EXX) and using our local Fock exchange method (LFX) can be used to describe metallic band structures accurately.

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