1,351 research outputs found
An \u3ci\u3eab initio\u3c/i\u3e Potential Energy Surface for the Ne-CO
A new ab initio two-dimensional potential energy surface for the Ne-CO interaction is described. The surface was obtained by the supermolecule method at the CCSD(T) level of theory. It is compared with several experimental data sets and with the symmetry-adapted perturbation theory (SAPT) surface of Moszynski et al. [J. Phys. Chem. A 101, 4690 (1997)]. The new surface gives modestly better predictions of experimental results that depend on close approach of Ne to CO, but does not describe the ground state geometry as well as the SAPT surface
Logistic regression to predict malignancy of breast tumors using IVIM parameters
The goal of this work is to predict the malignancy of a lesion from the analysis of DW-MRI in a retrospective study. The DW-MRI sequence is used to compute the intravoxel incoherent motion (IVIM) parameters that allow to divide the water movement into diffusion (due to the water present in the tissues) and perfusion (due to the water present in blood flowing in the capillaries). This second movement is not random, but oriented in the direction of the capillaries, but if we recall that capillaries are very short, randomly oriented and with a high density per volume, we can consider the perfusion as a \u2018\u2018pseudo-diffusion\u2019\u2019. Knowing that benign and malign breast tumour have different perfusion characteristics, if we could identify and quantify this feature, we might be able to determine the type of the tumour. In this work, we use state of the art algorithms to compute the IVIM parameters which are then plugged into a learning algorithm, based on retrospective data, that infer the malignancy of the lesion
Intermolecular Potential of the Methane Dimer and Trimer
The Heitler–London (HL) exchange energy is responsible for the anisotropy of the pair potential in methane. The equilibrium dimer structure is that which minimizes steric repulsion between hydrogens belonging to opposite subsystems. Dispersion energy, which represents a dominating attractive contribution, displays an orientation dependence which is the mirror image of that for HL exchange. The three‐body correction to the pair potential is a superposition of HL and second‐order exchange nonadditivities combined with the Axilrod–Teller dispersion nonadditivity. A great deal of cancellation between these terms results in near additivity of methane interactions in the long and intermediate regions
Derivation of the Supermolecular Interaction Energy from the Monomer Densities in the Density Functional Theory
The density functional theory (DFT) interaction energy of a dimer is
rigorously derived from the monomer densities. To this end, the supermolecular
energy bifunctional is formulated in terms of mutually orthogonal sets of
orbitals of the constituent monomers. The orthogonality condition is preserved
in the solution of the Kohn-Sham equations through the Pauli blockade method.
Numerical implementation of the method provides interaction energies which
agree with those obtained from standard supermolecular calculations within less
than 0.1% error for three example functionals: Slater-Dirac, PBE0 and B3LYP,
and for two model van der Waals dimers: Ne2 and (C2H4)2, and two model H-bond
complexes: (HF)2 and (NH3)2.Comment: 6 pages, 1 figure, REVTeX
Density Functional Theory Approach to Noncovalent Interactions via Interacting Monomer Densities
A recently proposed "DFT+dispersion" treatment (Rajchel et al., Phys. Rev.
Lett., 2010, 104, 163001) is described in detail and illustrated by more
examples. The formalism derives the dispersion-free density functional theory
(DFT) interaction energy and combines it with the dispersion energy from
separate DFT calculations. It consists in the self-consistent polarization of
DFT monomers restrained by the exclusion principle via the Pauli blockade
technique. Within the monomers a complete exchange-correlation potential should
be used, but between them only the exact exchange operates. The applications to
wide range of molecular complexes from rare-gas dimers to H-bonds to
pi-electron interactions show good agreement with benchmark values.Comment: 9 pages, 5 figures, 2 tables, REVTeX
Early Science with the Large Millimeter Telescope: COOL BUDHIES I - a pilot study of molecular and atomic gas at z~0.2
An understanding of the mass build-up in galaxies over time necessitates
tracing the evolution of cold gas (molecular and atomic) in galaxies. To that
end, we have conducted a pilot study called CO Observations with the LMT of the
Blind Ultra-Deep H I Environment Survey (COOL BUDHIES). We have observed 23
galaxies in and around the two clusters Abell 2192 (z = 0.188) and Abell 963 (z
= 0.206), where 12 are cluster members and 11 are slightly in the foreground or
background, using about 28 total hours on the Redshift Search Receiver (RSR) on
the Large Millimeter Telescope (LMT) to measure the CO J = 1 --> 0
emission line and obtain molecular gas masses. These new observations provide a
unique opportunity to probe both the molecular and atomic components of
galaxies as a function of environment beyond the local Universe. For our sample
of 23 galaxies, nine have reliable detections (S/N3.6) of the CO
line, and another six have marginal detections (2.0 < S/N < 3.6). For the
remaining eight targets we can place upper limits on molecular gas masses
roughly between and . Comparing our results to other
studies of molecular gas, we find that our sample is significantly more
abundant in molecular gas overall, when compared to the stellar and the atomic
gas component, and our median molecular gas fraction lies about above
the upper limits of proposed redshift evolution in earlier studies. We discuss
possible reasons for this discrepancy, with the most likely conclusion being
target selection and Eddington bias.Comment: MNRAS, submitte
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