Search results for "Ull"

Snapshots of the Formation of Inorganic MoS2 Onion-Type Fullerenes: A “Shrinking Giant Bubble” Pathway

2010

IF-ReS2 with Covalently Linked Porphyrin Antennae

2010

The preparation of inorganic and organic hybrid materials, of metals or semiconductor systems which are functionalized with functional molecules to fabricate devices — nanotechnology — is currently an area of intense activity in both fundamental science and applied science on an international scale. Principally, nanotechnology aims at manipulating atoms, molecules, and nanosize particles in a precise and controlled manner in order to build materials with a fundamentally new organization and novel properties. The embryonic stage of nanotechnology is atomic assembly, whereas the mature form of nanotechnology will be molecular assembly to make nano-building blocks for the design of nanocomposi…

Bomberos pirómanos (1)

2008

A remark on differentiable functions with partial derivatives in Lp

2004

AbstractWe consider a definition of p,δ-variation for real functions of several variables which gives information on the differentiability almost everywhere and the absolute integrability of its partial derivatives on a measurable set. This definition of p,δ-variation extends the definition of n-variation of Malý and the definition of p-variation of Bongiorno. We conclude with a result of change of variables based on coarea formula.

The Effect of Taper and Apical Diameter on the Cyclic Fatigue Resistance of Rotary Endodontic Files Using an Experimental Electronic Device

2021

The aim of this study was to analyze the effect of the taper and apical diameter of nickel&ndash

Reunoillakin on tilaa

2018

Generalized Many-Body Expanded Full Configuration Interaction Theory

2019

Facilitated by a rigorous partitioning of a molecular system's orbital basis into two fundamental subspaces - a reference and an expansion space, both with orbitals of unspecified occupancy - we generalize our recently introduced many-body expanded full configuration interaction (MBE-FCI) method to allow for electron-rich model and molecular systems dominated by both weak and strong correlation to be addressed. By employing minimal or even empty reference spaces, we show through calculations on the one-dimensional Hubbard model with up to 46 lattice sites, the chromium dimer, and the benzene molecule how near-exact results may be obtained in a entirely unbiased manner for chemical and physi…

Many-Body Expanded Full Configuration Interaction. II. Strongly Correlated Regime

2019

In this second part of our series on the recently proposed many-body expanded full configuration interaction (MBE-FCI) method, we introduce the concept of multideterminantal expansion references. Through theoretical arguments and numerical validations, the use of this class of starting points is shown to result in a focussed compression of the MBE decomposition of the FCI energy, thus allowing chemical problems dominated by strong correlation to be addressed by the method. The general applicability and performance enhancements of MBE-FCI are verified for standard stress tests such as the bond dissociations in H$_2$O, N$_2$, C$_2$, and a linear H$_{10}$ chain. Furthermore, the benefits of em…

Virtual Orbital Many-Body Expansions: A Possible Route towards the Full Configuration Interaction Limit

2017

In the present letter, it is demonstrated how full configuration interaction (FCI) results in extended basis sets may be obtained to within sub-kJ/mol accuracy by decomposing the energy in terms of many-body expansions in the virtual orbitals of the molecular system at hand. This extension of the FCI application range lends itself to two unique features of the current approach, namely that the total energy calculation can be performed entirely within considerably reduced orbital subspaces and may be so by means of embarrassingly parallel programming. Facilitated by a rigorous and methodical screening protocol and further aided by expansion points different from the Hartree-Fock solution, al…

Convergence of coupled cluster perturbation theory.

2016

The convergence of a recently proposed coupled cluster (CC) family of perturbation series [Eriksen, J. J. et al., J. Chem. Phys. 140, 064108 (2014)], in which the energetic difference between two CC models - a low-level parent and a high-level target model - is expanded in orders of the M{\o}ller-Plesset (MP) fluctuation potential, is investigated for four prototypical closed-shell systems (Ne, singlet methylene, distorted HF, and the fluoride anion) in standard and augmented basis sets. In these investigations, energy corrections of the various series have been calculated to high orders and their convergence radii determined by probing for possible front- and back-door intruder states, the…