Direct determination of optimal pair-natural orbitals in a real-space representation: The second-order Moller–Plesset energy

2020 ◽  
Vol 152 (7) ◽  
pp. 074105
Author(s):  
Jakob S. Kottmann ◽  
Florian A. Bischoff ◽  
Edward F. Valeev
Keyword(s):  
Direct Determination ◽  
Real Space ◽  
Second Order ◽  
Space Representation ◽  
Natural Orbitals ◽  
Optimal Pair ◽  
Moller Plesset

First- and second-order approaches for the direct determination of bridging stresses from R-curves

2010 ◽  
Vol 30 (6) ◽  
pp. 1229-1236 ◽  
Author(s):  
S. Fünfschilling ◽  
T. Fett ◽  
S.E. Gallops ◽  
J.J. Kruzic ◽  
R. Oberacker ◽  
...  
Keyword(s):  
Direct Determination ◽  
Second Order ◽  
Bridging Stresses

scholarly journals Direct determination of trans-resveratrol in human plasma by spectrofluorimetry and second-order standard addition

Talanta ◽  
2010 ◽  
Vol 82 (2) ◽  
pp. 640-645 ◽  
Author(s):  
Cristina D. Bernardes ◽  
Ronei J. Poppi ◽  
Marcelo M. Sena
Keyword(s):  
Human Plasma ◽  
Direct Determination ◽  
Standard Addition ◽  
Second Order

scholarly journals Direct Determination of the Stacking Order in Gd2O3 Epi-Layers on GaAs

2002 ◽  
Vol 751 ◽  
Author(s):  
Yizhak Yacoby ◽  
Mukhles Sowwan ◽  
Ron Pindak ◽  
Julie Cross ◽  
Don Walko ◽  
...  
Keyword(s):  
Electron Density ◽  
Atomic Structure ◽  
Gaas Substrate ◽  
Direct Determination ◽  
Real Space ◽  
Two Dimensions ◽  
Stacking Order

ABSTRACTWe have used Coherent Bragg Rod Analysis (COBRA) to investigate the atomic structure of a 5.6 nm thick Gd2O3 film epitaxially grown on a (100) GaAs substrate. COBRA is a method to directly obtain the structure of systems periodic in two-dimensions by determining the complex scattering factors along the substrate Bragg rods. The system electron density and atomic structure are obtained by Fourier transforming the complex scattering factors into real space. The results show that the stacking order of the first seven Gd2O3 film layers resembles the stacking order of Ga and As layers in GaAs then changes to the stacking order of cubic bulk Gd2O3. This behavior is distinctly different from the measured stacking order in a 2.7 nm thick Gd2O3 in which the GaAs stacking order persists throughout the entire film.

scholarly journals Simultaneous and Direct Determination of Vancomycin and Cephalexin in Human Plasma by Using HPLC-DAD Coupled with Second-Order Calibration Algorithms

2012 ◽  
Vol 2012 ◽  
pp. 1-8 ◽  
Author(s):  
Le-Qian Hu ◽  
Chun-Ling Yin ◽  
Ya-Hui Du ◽  
Zhi-Peng Zeng
Keyword(s):  
Human Plasma ◽  
High Performance ◽  
Complex Analysis ◽  
Direct Determination ◽  
Second Order ◽  
Decomposition Algorithms ◽  
Statistical Comparison ◽  
Trilinear Decomposition ◽  
Second Order Calibration

A simple, rapid, and sensitive method for the simultaneous determination of vancomycin and cephalexin in human plasma was developed by using HPLC-DAD with second-order calibration algorithms. Instead of a completely chromatographic separation, mathematical separation was performed by using two trilinear decomposition algorithms, that is, PARAFAC-alternative least squares (PARAFAC-ALSs) and self-weight-alternative-trilinear-decomposition- (SWATLD-) coupled high-performance liquid chromatography with DAD detection. The average recoveries attained from PARAFAC-ALS and SWATLD with the factor number of 4 (N=4) were101±5% and102±4% for vancomycin, and96±3% and97±3% for cephalexininde in real human samples, respectively. The statistical comparison between PARAFAC-ALS and SWATLD is demonstrated to be similar. The results indicated that the combination of HPLC-DAD detection with second-order calibration algorithms is a powerful tool to quantify the analytes of interest from overlapped chromatographic profiles for complex analysis of drugs in plasma.

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