scholarly journals Macroscopic QED for quantum nanophotonics: emitter-centered modes as a minimal basis for multiemitter problems

2021 ◽  
pp. 491-504
Author(s):  
Johannes Feist ◽  
Antonio I. Fernández-Domínguez ◽  
Francisco J. García-Vidal
Keyword(s):  
Minimal Basis

Spectral analysis with a minimal basis functions approach for quantification of ligand-receptor dynamic PET study

2005 ◽  
Vol 25 (1_suppl) ◽  
pp. S634-S634 ◽  
Author(s):  
Yun Zhou ◽  
Weiguo Ye ◽  
James R Brasic ◽  
Mohab Alexander ◽  
John Hilton ◽  
...  
Keyword(s):  
Spectral Analysis ◽  
Basis Functions ◽  
Dynamic Pet ◽  
Minimal Basis

Partition Coefficients of Methylated DNA Bases Obtained from Free Energy Calculations with Molecular Electron Density Derived Atomic Charges.

2018 ◽  
Author(s):  
Alejandro Lara ◽  
Maximiliano Riquelme ◽  
Esteban Vöhringer-Martinez
Keyword(s):  
Electron Density ◽  
Partition Coefficients ◽  
Dna Bases ◽  
Atomic Charges ◽  
Free Energies ◽  
Solvation Model ◽  
Minimal Basis ◽  
Methylated Dna ◽  
Implicit Solvation Model ◽  
Good Agreement

<div> <div> <div> <p>Partition coefficients serve in various areas as pharmacology and environmental sciences to predict the hydrophobicity of different substances. Recently, they have been also used to address the accuracy of force fields for various organic compounds and specifically the methylated DNA bases. In this study atomic charges were derived by different partitioning methods (Hirshfeld and Minimal Basis Iterative Stockholder) directly from the electron density obtained by electronic structure calculations in vac- uum, with an implicit solvation model or with explicit solvation taking the dynamics of the solute and the solvent into account. To test the ability of these charges to describe electrostatic interactions in force fields for condensed phases the original atomic charges of the AMBER99 force field were replaced with the new atomic charges and combined with different solvent models to obtain the hydration and chloroform solvation free energies by molecular dynamics simulations. Chloroform-water partition coefficients derived from the obtained free energies were compared to experimental and previously reported values obtained with the GAFF or the AMBER-99 force field. The results show that good agreement with experimental data is obtained when the polarization of the electron density by the solvent has been taken into account deriving the atomic charges of polar DNA bases and when the energy needed to polarize the electron den- sity of the solute has been considered in the transfer free energy. These results were further confirmed by hydration free energies of polar and aromatic amino acid side chain analogues. Comparison of the two partitioning methods Hirsheld-I and Minimal Basis Iterative Stockholder (MBIS) revealed some deficiencies in the Hirshfeld-I method related to nonexistent isolated anionic nitrogen pro-atoms used in the method. Hydration free energies and partitioning coefficients obtained with atomic charges from the MBIS partitioning method accounting for polarization by the implicit solvation model are in good agreement with the experimental values. </p> </div> </div> </div>

scholarly journals Pentagon functions for scattering of five massless particles

2020 ◽  
Vol 2020 (12) ◽  
Author(s):  
D. Chicherin ◽  
V. Sotnikov
Keyword(s):  
Phase Space ◽  
Numerical Evaluation ◽  
Public Library ◽  
Basis Set ◽  
Particle Scattering ◽  
Minimal Basis ◽  
Feynman Integrals ◽  
Analytic Expressions ◽  
Transcendental Functions ◽  
Branch Cuts

Abstract We complete the analytic calculation of the full set of two-loop Feynman integrals required for computation of massless five-particle scattering amplitudes. We employ the method of canonical differential equations to construct a minimal basis set of transcendental functions, pentagon functions, which is sufficient to express all planar and nonplanar massless five-point two-loop Feynman integrals in the whole physical phase space. We find analytic expressions for pentagon functions which are manifestly free of unphysical branch cuts. We present a public library for numerical evaluation of pentagon functions suitable for immediate phenomenological applications.

scholarly journals Quasi-Atomic Bond Analyses in the Sixth Period: I. Relativistic Accurate Atomic Minimal Basis Sets for the Elements Cesium to Radon

2019 ◽  
Vol 123 (25) ◽  
pp. 5242-5248 ◽  
Author(s):  
George Schoendorff ◽  
Aaron C. West ◽  
Michael W. Schmidt ◽  
Klaus Ruedenberg ◽  
Mark S. Gordon
Keyword(s):  
Basis Sets ◽  
Minimal Basis

scholarly journals DEVELOPING CRITICAL CONSCIOUSNESS TO ASSIGNING QUESTIONS- ALWAYS EXAMINE’S ALL IN LIFE. - WHY?

ZBORNIK MES ◽  
2017 ◽  
Vol 1 (3) ◽  
Author(s):  
Sanja Stankov ◽  
Aleksandar Rakić ◽  
Jasmina Bajić
Keyword(s):  
Critical Thinking ◽  
Critical Consciousness ◽  
Media Industry ◽  
Minimal Basis ◽  
Public Role ◽  
The Media ◽  
And Behavior ◽  
Unconscious Mind

Why are the media important? The role of the media is to send messages; they are those who have taken on a public role to provide information to citizens, to explain, analyze, interpret in various ways, however, the problem is that critical thinking is lost to events and information, but it is news they only make it without any analysis, but always so that the citizen has the minimal basis for something to conclude about the quality and objectivity of this information. Whether it’s a marketing or media industry, this paper aims to present subtle and non-so-subtle tactics of mass manipulation that affect our conscious and unconscious mind that affects our thinking and behavior.

Molecular Dynamic Structure Investigations of the Surface Stability and Adsorption of H, H2, CH3, C2H2: (100) Diamond

1992 ◽  
Vol 270 ◽  
Author(s):  
Th. Frauenheim ◽  
P. Blaudeck ◽  
D. Porezag
Keyword(s):  
Density Functional ◽  
Dynamic Structure ◽  
Md Simulations ◽  
Diamond Surface ◽  
Diamond Growth ◽  
Minimal Basis ◽  
Surface Stability ◽  
Hydrogen Supply ◽  
Reaction Processes ◽  
Structure Investigations

ABSTRACTSurface properties - stability and reconstruction - of clean and hydrogenated diamond (100) have been studied by real temperature molecular dynarnic (MD) simulations using an approximate density functional (DF) theory expanding the total electronic wave function in a minimal basis of localized atomic valence electron orbitals (LCAO - ansatz). The clean surface is highly unstable against a spontaneous dimerization resulting in a 2×1 reconstruction. Atomic hydrogen in the gas phase above the top surface at all temperatures and H2 molecules approaching the center of the dimer bond at room temperature are reactive in breaking the dimer π-bonds forming a monohydrogenated surface which maintains a stable 2×1 structure but with elongated surface C-C dimer bonds remaining stable against continuing hydrogen supply. The dihydrogenated surface taking a 1×1 structure, because of steric overcrowding dynamically becomes unstable against forming a 1×1 (alternating) di-, monohydrogenated surface. As first elementary reaction processes which may be discussed in relation to diamond growth we studied the thermal adsorption of CH3 and C2H2 onto a clean 2×l reconstructed (100) diamond surface.

Formation of a large gap quantum spin Hall phase in a 2D trigonal lattice with three p-orbitals

Nanoscale ◽  
2018 ◽  
Vol 10 (12) ◽  
pp. 5496-5502 ◽  
Author(s):  
Chong Li ◽  
Kyung-Hwan Jin ◽  
Shuai Zhang ◽  
Fei Wang ◽  
Yu Jia ◽  
...  
Keyword(s):  
Quantum Spin ◽  
Minimal Basis ◽  
Quantum Spin Hall

The quantum spin Hall (QSH) phase in a trigonal lattice requires typically a minimal basis of three orbitals with one even parity s and two odd parity p orbitals.

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