scholarly journals Publisher's Note: “Joint analysis of ESR lineshapes and 1H NMRD profiles of DOTA-Gd derivatives by means of the slow motion theory” [J. Chem. Phys. 134, 024508 (2011)]

2011 ◽  
Vol 134 (11) ◽  
pp. 119901
Author(s):  
D. Kruk ◽  
J. Kowalewski ◽  
D. S. Tipikin ◽  
J. H. Freed ◽  
M. Mościcki ◽  
...  
Keyword(s):  
Slow Motion ◽  
Chem Phys ◽  
Joint Analysis ◽  
Nmrd Profiles

scholarly journals Joint analysis of ESR lineshapes and 1H NMRD profiles of DOTA-Gd derivatives by means of the slow motion theory

2011 ◽  
Vol 134 (2) ◽  
pp. 024508 ◽  
Author(s):  
D. Kruk ◽  
J. Kowalewski ◽  
D. S. Tipikin ◽  
J. H. Freed ◽  
M. Mościcki ◽  
...  
Keyword(s):  
Slow Motion ◽  
Joint Analysis ◽  
Nmrd Profiles

Current Issues: Advanced Digital Technology for Supervising Graduate Clinicians

2010 ◽  
Vol 20 (1) ◽  
pp. 9-13 ◽  
Author(s):  
Glenn Tellis ◽  
Lori Cimino ◽  
Jennifer Alberti
Keyword(s):  
Real Time ◽  
Digital Technology ◽  
Clinical Training ◽  
State Of The Art ◽  
Clinical Skills ◽  
Slow Motion ◽  
Video Capture ◽  
Microsoft Excel ◽  
Clinical Supervisors ◽  
Training And Supervision

Abstract The purpose of this article is to provide clinical supervisors with information pertaining to state-of-the-art clinic observation technology. We use a novel video-capture technology, the Landro Play Analyzer, to supervise clinical sessions as well as to train students to improve their clinical skills. We can observe four clinical sessions simultaneously from a central observation center. In addition, speech samples can be analyzed in real-time; saved on a CD, DVD, or flash/jump drive; viewed in slow motion; paused; and analyzed with Microsoft Excel. Procedures for applying the technology for clinical training and supervision will be discussed.

Lean diabetes: A joint analysis of the German DIVE and DPV registries

2017 ◽  
Vol 12 (S 01) ◽  
pp. S1-S84
Author(s):  
B Hartmann ◽  
F Groß ◽  
P Bramlage ◽  
S Lanzinger ◽  
T Danne ◽  
...  
Keyword(s):  
Joint Analysis

Computational Investigation of the Asymmetry in Photosynthetic Reaction Center Models from First Principles

2020 ◽  
Author(s):  
Denis Artiukhin ◽  
Patrick Eschenbach ◽  
Johannes Neugebauer
Keyword(s):  
Spin Density ◽  
Reaction Center ◽  
Density Functional ◽  
Photosynthetic Reaction Center ◽  
Chem Phys ◽  
Molecular Structures ◽  
Error Characteristic ◽  
Molecular Systems ◽  
Density Distributions ◽  
The Asymmetry

We present a computational analysis of the asymmetry in reaction center models of photosystem I, photosystem II, and bacteria from <i>Synechococcus elongatus</i>, <i>Thermococcus vulcanus</i>, and <i>Rhodobacter sphaeroides</i>, respectively. The recently developed FDE-diab methodology [J. Chem. Phys., 148 (2018), 214104] allowed us to effectively avoid the spin-density overdelocalization error characteristic for standard Kohn–Sham Density Functional Theory and to reliably calculate spin-density distributions and electronic couplings for a number of molecular systems ranging from dimeric models in vacuum to large protein including up to about 2000 atoms. The calculated spin densities showed a good agreement with available experimental results and were used to validate reaction center models reported in the literature. We demonstrated that the applied theoretical approach is very sensitive to changes in molecular structures and relative orientation of molecules. This makes FDE-diab a valuable tool for electronic structure calculations of large photosynthetic models effectively complementing the existing experimental techniques.

`Diet GMKTN55' Offers Accelerated Benchmarking Through a Representative Subset Approach

2018 ◽  
Author(s):  
Tim Gould
Keyword(s):  
Density Functional ◽  
Chem Phys ◽  
Comprehensive Analysis ◽  
Genetic Approach ◽  
Representative Subset ◽  
Phys Chem Chem Phys

The GMTKN55 benchmarking protocol introduced by [Goerigk et al., Phys. Chem. Chem. Phys., 2017, 19, 32184] allows comprehensive analysis and ranking of density functional approximations with diverse chemical behaviours. But this comprehensiveness comes at a cost: GMTKN55's 1500 benchmarking values require energies for around 2500 systems to be calculated, making it a costly exercise. This manuscript introduces three subsets of GMTKN55, consisting of 30, 100 and 150 systems, as `diet' substitutes for the full database. The subsets are chosen via a stochastic genetic approach, and consequently can reproduce key results of the full GMTKN55 database, including ranking of approximations.

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