Search results for "Coupled"
showing 10 items of 742 documents
A variant of Smurf2 protects mice against colitis-associated colon cancer by inducing transforming growth factor β signaling.
2011
Background & Aims Transforming growth factor (TGF)-β signaling, which is down-regulated by the E3 ubiquitin ligase Smad ubiquitin regulating factor 2 (Smurf2), promotes development of cancer. We identified a splice variant of Smurf2 (ΔE2Smurf2) and investigated its role in colon carcinogenesis in mice. Methods Colitis-associated colon cancer was induced in mice by administration of azoxymethane, followed by 3 cycles of oral administration of dextran sodium sulfate. Messenger RNA levels of Smurf2 in colon tumors and control tissue were measured by quantitative polymerase chain reaction; lymphocyte and cytokine levels were measured in tumor and tissue samples. Results Tumor-infiltrating CD4 +…
State-specific multireference coupled-cluster theory
2012
The multireference problem is considered one of the great challenges in coupled-cluster (CC) theory. Most recent developments are based on state-specific approaches, which focus on a single state and avoid some of the numerical problems of more general approaches. We review various state-of-the-art methods, including Mukherjee's state-specific multireference coupled-cluster (Mk-MRCC) theory, multireference Brillouin–Wigner coupled-cluster (MR-BWCC) theory, the MRexpT method, and internally contracted multireference coupled-cluster (ic-MRCC) theory. Related methods such as extended single-reference schemes [e.g., the complete active space coupled-cluster (CASCC) theory] and canonical transfo…
CCSD-CTOCD static dipole shielding polarizability for quantification of the chiral NMR effects in oxaziridine derivatives
2014
Chiral discrimination by nuclear magnetic resonance (NMR) spectroscopy might be achieved through the pseudo-scalar derived from the dipole shielding polarizability tensor. Coupled Cluster Singles and Doubles-Quadratic Response (CCSD-QR) calculations inside the continuous translation of the origin of the current density formalism have been carried out to determine the effects of basis set, electron correlation, and gauge translation on the determination of this magnitude in oxaziridine derivatives. Inclusion of electronic correlation is needed for adequately describing the pseudo-scalar for the heavier nuclei, making CCSD a rigorous and affordable method to compute these high order propertie…
Revisitation of Nonorthogonal Spin Adaptation in Coupled Cluster Theory.
2015
The benefits of what is alternatively called a nonorthogonally spin-adapted, spin-free, or orbital representation of the coupled cluster equations is discussed relative to orthogonally spin-adapted, spin-orbital, and spin-integrated theories. In particular, specific linear combinations of the orbital cluster amplitudes, denoted spin-summed amplitudes, are shown to reduce the number of contractions that must be explicitly performed and to simplify the expressions and their derivation. The computational efficiency of the spin-summed approach is discussed and compared to orthogonally spin-adapted and spin-integrated approaches. The spin-summed approach is shown to have significant computationa…
The integral‐direct coupled cluster singles and doubles model
1996
An efficient and highly vectorized implementation of the coupled cluster singles and doubles (CCSD) model using a direct atomic integral technique is presented. The minimal number of n6processes has been implemented for the most time consuming terms and point group symmetry is used to further reduce operation counts and memory requirements. The significantly increased application range of the CCSD method is illustrated with sample calculations on several systems with more than 500 basis functions. Furthermore, we present the basic trends of an open ended algorithm and discuss the use of integral prescreening. © 1996 American Institute of Physics.
Fast Implementation of Double-coupled Nonnegative Canonical Polyadic Decomposition
2019
Real-world data exhibiting high order/dimensionality and various couplings are linked to each other since they share some common characteristics. Coupled tensor decomposition has become a popular technique for group analysis in recent years, especially for simultaneous analysis of multi-block tensor data with common information. To address the multiblock tensor data, we propose a fast double-coupled nonnegative Canonical Polyadic Decomposition (FDC-NCPD) algorithm in this study, based on the linked CP tensor decomposition (LCPTD) model and fast Hierarchical Alternating Least Squares (Fast-HALS) algorithm. The proposed FDCNCPD algorithm enables simultaneous extraction of common components, i…
Critical Behavior for Correlated Strongly Coupled Boson Systems in 1 + 1 Dimensions
1994
The natural integrable correlated strongly coupled boson system in 1 + 1 dimensions is the $q$-boson hopping model; we calculate its critical exponent $\ensuremath{\theta}$ and determine its correlation functions. For small couplings the $q$-boson model has natural connections with the Bose gas and the $\mathrm{XY}$ models of very large spin for which $\ensuremath{\theta}'\mathrm{s}$ and correlators are reported. For large couplings the hopping model is a new phase of interacting bosons substantially different from the impenetrable Bose gas.
High-spin states in tetrahedral X4 clusters (X = H, Li, Na, K)
2010
The high-spin electronic states for lithium, sodium, and potassium four-atom clusters were studied. In particular, we performed coupled cluster geometry optimization of the quintet state in tetrahedral geometry. The quintet state of these systems is characterized by having all the valence electron Unpaired, giving rise to the so-called no-pair bonding. Single-point full configuration interaction computations on the equilibrium geometries for the various Clusters are also presented. The analysis of the valence orbitals in a localized representation confirms the importance of the p atomic orbitals to explain this unusual type of bond. (C) 2009 Wiley Periodicals, Inc. Int J Quantum Chem 110: 8…
Time-harmonic solution for acousto-elastic interaction with controllability and spectral elements
2010
The classical way of solving the time-harmonic linear acousto-elastic wave problem is to discretize the equations with finite elements or finite differences. This approach leads to large-scale indefinite complex-valued linear systems. For these kinds of systems, it is difficult to construct efficient iterative solution methods. That is why we use an alternative approach and solve the time-harmonic problem by controlling the solution of the corresponding time dependent wave equation. In this paper, we use an unsymmetric formulation, where fluid-structure interaction is modeled as a coupling between pressure and displacement. The coupled problem is discretized in space domain with spectral el…
Example of a technique for evaluation of interferences caused by complicated sample matrix elements in ICP-AES determination
2001
An example of a useful and rapid procedure for the evaluation of interferences caused by complicated sample matrices in inductively coupled plasma atomic emission spectrometry (ICP-AES) is described. Using simple acid-base standards, all the elements investigated were determined separately in complicated matrices with satisfactory results. Multiple linear regression was used to calculate the linear correction coefficients for each matrix element analyzed. Good analytical results improved still further when this correction method was used.