Search results for "FUNCTIONAL"

Aminoacid zwitterions in solution : Geometric, energetic, and vibrational analysis using density functional theory-continuum model calculations

1998

Glycine and alanine aminoacids chemistry in solution is explored using a hybrid three parameters density functional (B3PW91) together with a continuum model. Geometries, energies, and vibrational spectra of glycine and alanine zwitterions are studied at the B3PW91/6-31+G∗∗ level and the results compared with those obtained at the HF and MP2/6-31+G∗∗ levels. Solvents effects are incorporated by means of an ellipsoidal cavity model with a multipolar expansion (up to sixth order) of the solute’s electrostatic potential. Our results confirm the validity of the B3PW91 functional for studying aminoacid chemistry in solution. Taking into account the more favorable scaling behavior of density funct…

DFT study of N–H···O hydrogen bond between model dehydropeptides and water molecule

2013

The strength of the hydrogen bond formed between a water molecule and two α,β-dehydroalanine derivatives including Ac-ΔAla-NMe2 (1) and Ac-ΔAla-NHMe (2) in comparison with standard amino acid Ac-Ala-NMe2 (3) is studied by density functional theory (with M06-2X and B3LYP functionals). Calculations were conducted for two different conformations of the peptides: extended (C5) and bent (β) with polyproline II backbone dihedral angles. The obtained results show that both dehydro and standard peptides in bent conformation form stronger hydrogen bonds with water than in the extended ones. Moreover, due to higher polarity of the N–H group of α,β-dehydroalanine residues, the H-bond in their complexe…

Specialization of cycles and the K-theory elevator

2017

A general specialization map is constructed for higher Chow groups and used to prove a "going-up" theorem for algebraic cycles and their regulators. The results are applied to study the degeneration of the modified diagonal cycle of Gross and Schoen, and of the coordinate symbol on a genus-2 curve.

The diamond partial order for strong Rickart rings

2016

The diamond partial order has been first introduced for matrices, and then discussed also in the general context of *-regular rings. We extend this notion to Rickart rings, and state various properties of the diamond order living on the so-called strong Rickart rings. In particular, it is compared with the weak space preorder and the star order; also existence of certain meets and joins under diamond order is discussed.

Extensions of hermitian linear functionals

2022

AbstractWe study, from a quite general point of view, the family of all extensions of a positive hermitian linear functional $$\omega $$ ω , defined on a dense *-subalgebra $${\mathfrak {A}}_0$$ A 0 of a topological *-algebra $${\mathfrak {A}}[\tau ]$$ A [ τ ] , with the aim of finding extensions that behave regularly. The sole constraint the extensions we are dealing with are required to satisfy is that their domain is a subspace of $$\overline{G(\omega )}$$ G ( ω ) ¯ , the closure of the graph of $$\omega $$ ω (these are the so-called slight extensions). The main results are two. The first is having characterized those elements of $${\mathfrak {A}}$$ A for which we can find a positive her…

Extension of analytic functional calculus mappings and duality by $$\bar \partial $$ -Closed forms with growth

1982

Representations of Certain Banach C*-modules

2004

The possibility of extending the well known Gelfand–Naimark– Segal representation of *-algebras to certain Banach C*-modules is studied. For this aim the notion of modular biweight on a Banach C*-module is introduced. For the particular class of strict pre CQ*-algebras, two different types of representations are investigated.

Functional Derivative Approach

2001

Let us now leave the path integral formalism temporarily and reformulate operatorial quantum mechanics in a way which will make it easy later on to establish the formal connection between operator and path integral formalism. Our objective is to introduce the generating functional into quantum mechanics. Naturally we want to generate transition amplitudes. The problem confronting us is how to transcribe operator quantum mechanics as expressed in Heisenberg’s equation of motion into a theory formulated solely in terms of c-numbers. This can be achieved either by Schwinger’s action principle or with the aid of a generation functional defined as follows:

A note on multiple summing operators and applications

2018

We prove a new result on multiple summing operators and, among other results and applications, we provide a new extension of Littlewood’s 4 / 3 inequality to m-linear forms.

Product of extension domains is still an extension domain

2018

We prove the product of the Sobolev-extension domains is still a Sobolev-extension domain.