Search results for "Maxim"
showing 10 items of 1236 documents
Are most of the stationary points in a molecular association minima? Application of Fraga's potential to benzene-benzene
1993
The importance of characterizing the stationary points of the intermolecular potential by means of Hessian eigenvalues is illustrated for the calculation of the benzene–benzene interaction using an atom-to-atom pair potential proposed by Fraga (FAAP). Two models, the standard one-center-per atom and another using three-centers-per atom due to Hunter and Sanders, are used to evaluate the electrostatic contributions and the results are compared. It is found in both cases that although using low-gradient thresholds allows optimization procedures to avoid many stationary points that are not true minima computing time considerations makes the usual procedure of using high-gradient thresholds [sa…
AMYR 2: A new version of a computer program for pair potential calculation of molecular associations
1998
AMYR is a computer program for the calculation of molecular associations using Fraga's pairwise atom-atom potential. The interaction energy is evaluated through a 1R expansion. The electrostatic energy is calculated through either the one-centre-per atom or the three-centres-per atom model by Hunter and Sanders. A pairwise dispersion energy term is included in the potential and corrected by a damping function. The program carries out energy minimizations through variable metric methods. The new version allows for the stationary point analysis of the intermolecular potential by means of the Hessian eigenvalues. Although using low-gradient thresholds optimization procedures to avoid many stat…
Biophysical parameter retrieval with warped Gaussian processes
2015
This paper focuses on biophysical parameter retrieval based on Gaussian Processes (GPs). Very often an arbitrary transformation is applied to the observed variable (e.g. chlorophyll content) to better pose the problem. This standard practice essentially tries to linearize/uniformize the distribution by applying non-linear link functions like the logarithmic, the exponential or the logistic functions. In this paper, we propose to use a GP model that automatically learns the optimal transformation directly from the data. The so-called warped GP regression (WGPR) presented in [1] models output observations as a parametric nonlinear transformation of a GP. The parameters of such prior model are…
On Sets of Words of Rank Two
2019
Given a (finite or infinite) subset X of the free monoid A∗ over a finite alphabet A, the rank of X is the minimal cardinality of a set F such that X⊆ F∗. A submonoid M generated by k elements of A∗ is k-maximal if there does not exist another submonoid generated by at most k words containing M. We call a set X⊆ A∗ primitive if it is the basis of a |X|-maximal submonoid. This extends the notion of primitive word: indeed, w is a primitive set if and only if w is a primitive word. By definition, for any set X, there exists a primitive set Y such that X⊆ Y∗. The set Y is therefore called a primitive root of X. As a main result, we prove that if a set has rank 2, then it has a unique primitive …
Models with three Higgs doublets in the triplet representations of A4 or S4
2013
We consider the quark sector of theories containing three scalar SU(2)(L) doublets in the triplet representation of A(4) (or S-4) and three generations of quarks in arbitrary A(4) (or S-4) representations. We show that for all possible choices of quark field representations and for all possible alignments of the Higgs vacuum expectation values that can constitute global minima of the scalar potential, it is not possible to obtain simultaneously nonvanishing quark masses and a nonvanishing CP-violating phase in the Cabibbo-Kobayashi-Maskawa quark mixing matrix. As a result, in this minimal form, models with three scalar fields in the triplet representation of A(4) or S-4 cannot be extended t…
Initial results on energy resolution of the NEXT-White detector
2018
One of the major goals of the NEXT-White (NEW) detector is to demonstrate the energy resolution that an electroluminescent high pressure xenon TPC can achieve for high energy tracks. For this purpose, energy calibrations with 137Cs and 232Th sources have been carried out as a part of the long run taken with the detector during most of 2017. This paper describes the initial results obtained with those calibrations, showing excellent linearity and an energy resolution that extrapolates to approximately 1% FWHM at Q$_{\beta\beta}$.
Breakdown of high-energy phosphate compounds and lactate accumulation during short supramaximal exercise.
1987
Muscle ATP, creatine phosphate and lactate, and blood pH and lactate were measured in 7 male sprinters before and after running 40, 60, 80 and 100 m at maximal speed. The sprinters were divided into two groups, group 1 being sprinters who achieved a higher maximal speed (10.07 +/- 0.13 m X s-1) than group 2 (9.75 +/- 0.10 m X s-1), and who also maintained the speed for a longer time. The breakdown of high-energy phosphate stores was significantly greater for group 1 than for group 2 for all distances other than 100 m; the breakdown of creatine phosphate for group 1 was almost the same for 40 m as for 100 m. Muscle and blood lactate began to accumulate during the 40 m exercise. The accumulat…
Palaeogenomics of Upper Palaeolithic to Neolithic European hunter-gatherers
2023
Acknowledgements: The authors thank G. Marciani and O. Jöris for comments on archaeology; C. Jeong, M. Spyrou and K. Prüfer for comments on genetics; M. O’Reilly for graphical support for Fig. 5 and Extended Data Fig. 9; the entire IT and laboratory teams at the Department of Archaeogenetics of MPI-SHH for technical assistance; M. Meyer and S. Nagel for support with single-stranded library preparation; K. Post, P. van Es, J. Glimmerveen, M. Medendorp, M. Sier, S. Dikstra, M. Dikstra, R. van Eerden, D. Duineveld and A. Hoekman for providing access to human specimens from the North Sea (The Netherlands); M. D. Garralda and A. Estalrrich for providing access to human specimens from La Riera (S…
Analyses of phase change materials’ efficiency in warm-summer humid continental climate conditions
2017
The usage of phase change materials (PCMs) is a way to store excess energy pro- duced during the hot time of the day and release it during the night thereby reducing the overheating problem. While, in Latvian climate conditions overheating is not a big issue in traditional buildings since it happens only a couple of weeks per year air conditioners must still be installed to maintain thermal comfort. The need for cooling in recently built office buildings with large window area can increase signi cantly. It is therefore of great interest if the ther- mal comfort conditions can be maintained by PCMs alone or with reduced maximum power of installed cooling systems. Our initial studies show tha…
Data Mining Technique (Maximum Entropy Model) for Mapping Gully Erosion Susceptibility in the Gorganrood Watershed, Iran
2019
Soil erosion is a serious problem affecting most of the countries. This study was carried out in Gorganrood Watershed (Iran), which extends for 10,197 km2 and is severely affected by gully erosion. A gully headcut inven- tory map consisting of 307 gully headcut points was provided by Google Earth images, field surveys, and national reports. Gully conditioning factors including sig- nificant geo-environmental and morphometric variables were selected as predictors. Maximum entropy (ME) model was exploited to model gully susceptibility, whereas the area under the ROC curve (AUC) and draw- ing receiver operating characteristic (ROC) curves were employed to evaluate the performance of the model.…