Search results for "dynamics."

Benson group additivity values of phosphines and phosphine oxides: Fast and accurate computational thermochemistry of organophosphorus species

2018

Composite quantum chemical methods W1X-1 and CBS-QB3 are used to calculate the gas phase standard enthalpy of formation, entropy, and heat capacity of 38 phosphines and phosphine oxides for which reliable experimental thermochemical information is limited or simply nonexistent. For alkyl phosphines and phosphine oxides, the W1X-1, and CBS-QB3 results are mutually consistent and in excellent agreement with available G3X values and empirical data. In the case of aryl-substituted species, different computational methods show more variation, with G3X enthalpies being furthest from experimental values. The calculated thermochemical data are subsequently used to determine Benson group additivity …

Volume preserving mean curvature flows near strictly stable sets in flat torus

2021

In this paper we establish a new stability result for the smooth volume preserving mean curvature flow in flat torus $\mathbb T^n$ in low dimensions $n=3,4$. The result says roughly that if the initial set is near to a strictly stable set in $\mathbb T^n$ in $H^3$-sense, then the corresponding flow has infinite lifetime and converges exponentially fast to a translate of the strictly stable (critical) set in $W^{2,5}$-sense.

Merging Features from Green's Functions and Time Dependent Density Functional Theory: A Route to the Description of Correlated Materials out of Equil…

2016

We propose a description of nonequilibrium systems via a simple protocol that combines exchange-correlation potentials from density functional theory with self-energies of many-body perturbation theory. The approach, aimed to avoid double counting of interactions, is tested against exact results in Hubbard-type systems, with respect to interaction strength, perturbation speed and inhomogeneity, and system dimensionality and size. In many regimes, we find significant improvement over adiabatic time dependent density functional theory or second Born nonequilibrium Green's function approximations. We briefly discuss the reasons for the residual discrepancies, and directions for future work.

Application of Broadband Dielectric Spectroscopy to Cultural Heritage: characterization and preservation of ancient paper artwork

2016

Within the cultural heritage the characterization and conservation of artworks based on paper represents a significant issue for both restorers and scientists. The paper deterioration is affected by the degree of hydrolytic and oxidative reactions which occur upon aging. Moreover, the durability of cellulose fibers depends on the intrinsic composition/structure of the paper as well as on the conservation conditions, such as temperature and humidity. The structural and dynamical characterization of the cellulose matrix and of the water confined within its pores is therefore of central interest. Our working hypothesis is that WATER DYNAMICS is one of the main determinants of paper degradation…

Institutional Path Dependence in Competitive Dynamics: The Case of Paper Industries in Finland and the USA

2017

Prior research on competitive dynamics has failed to offer tools to understand distorted patterns of competition that emerge from distinct institutional and historical contexts. Our analysis suggests that a joint effect of institutional rules, governance structures, and shared cognition plays a pivotal role in firm-level competitive behavior and capability development. We show how globally significant market positions can result from specific institutional arrangements between firms and governments, especially if coupled with interfirm contractual commitments. Our results call for more attention to these interfirm commitments that are built on formal rules and governmental support, but whos…

Evolutionary Dynamics of Pathoadaptation Revealed by Three Independent Acquisitions of the VirB/D4 Type IV Secretion System in Bartonella

2017

The α-proteobacterial genus Bartonella comprises a group of ubiquitous mammalian pathogens that are studied as a model for the evolution of bacterial pathogenesis. Vast abundance of two particular phylogenetic lineages of Bartonella had been linked to enhanced host adaptability enabled by lineage-specific acquisition of a VirB/D4 type IV secretion system (T4SS) and parallel evolution of complex effector repertoires. However, the limited availability of genome sequences from one of those lineages as well as other, remote branches of Bartonella has so far hampered comprehensive understanding of how the VirB/D4 T4SS and its effectors called Beps have shaped Bartonella evolution. Here, we repor…

Parenting e culture a confronto. Un’indagine esplorativa*

2010

Predictions of exclusive $\Upsilon$ photoproduction at the LHC and future colliders

2022

The cross section for exclusive $\Upsilon$ ultraperipheral photoproduction at present and future colliders is determined using the low $x$ gluon PDF extracted from an analysis of exclusive $J/\psi$ measurements performed at HERA and the LHC. Predictions are given at next-to-leading order in collinear factorisation over a wide $\gamma p$ centre-of-mass energy range, calculated assuming the non-relativistic approximation for the $\Upsilon$ wave function, and with skewing corrections incorporated.

Open-source QCD analysis of nuclear parton distribution functions at NLO and NNLO

2019

We present new sets of nuclear parton distribution functions (nPDFs) at next-to-leading order (NLO) and next-to-next-to-leading order (NNLO). Our analyses are based on deeply inelastic scattering data with charged-lepton and neutrino beams on nuclear targets. In addition, a set of proton baseline PDFs is fitted within the same framework with the same theoretical assumptions. The results of this global QCD analysis are compared to existing nPDF sets and to the fitted cross sections. Also, the uncertainties resulting from the limited constraining power of the included experimental data are presented. The published work is based on an open-source tool, xFitter, which has been modified to be ap…

Next-to-leading order Balitsky-Kovchegov equation beyond large Nc

2020

We calculate finite-Nc corrections to the next-to-leading order (NLO) Balitsky-Kovchegov (BK) equation. We find analytical expressions for the necessary correlators of six Wilson lines in terms of the two-point function using the Gaussian approximation. In a suitable basis, the problem reduces from the diagonalization of a six-by-six matrix to the diagonalization of a three-by-three matrix, which can easily be done analytically. We study numerically the effects of these finite-Nc corrections on the NLO BK equation. In general, we find that the finite-Nc corrections are smaller than the expected 1/N2c∼10%. The corrections may be large for individual correlators, but have less of an influence…