Search results for "Calculation"
showing 10 items of 594 documents
Excited states of the water molecule: Analysis of the valence and Rydberg character
2008
The excited states of the water molecule have been analyzed by using the extended quantum-chemical multistate CASPT2 method, namely, MS-CASPT2, in conjunction with large one-electron basis sets of atomic natural orbital type. The study includes 13 singlet and triplet excited states, both valence and 3s-, 3p-, and 3d-members of the Rydberg series converging to the lowest ionization potential and the 3s- and 3p-Rydberg members converging to the second low-lying state of the cation, 1 math. The research has been focused on the analysis of the valence or Rydberg character of the low-lying states. The computation of the 1 math state of water at different geometries indicates that it has a predom…
Pharmacogenetic considerations for optimizing tacrolimus dosing in liver and kidney transplant patients
2013
The introduction of tacrolimus in clinical practice has improved patient survival after organ transplant. However, despite the long use of tacrolimus in clinical practice, the best way to use this agent is still a matter of intense debate. The start of the genomic era has generated new research areas, such as pharmacogenetics, which studies the variability of drug response in relation to the genetic factors involved in the processes responsible for the pharmacokinetics and/or the action mechanism of a drug in the body. This variability seems to be correlated with the presence of genetic polymorphisms. Genotyping is an attractive option especially for the initiation of the dosing of tacrolim…
Ab initio determination of the electron affinities of DNA and RNA nucleobases
2008
High-level quantum-chemical ab initio coupled-cluster and multiconfigurational perturbation methods have been used to compute the vertical and adiabatic electron affinities of the five canonical DNA and RNA nucleobases: uracil, thymine, cytosine, adenine, and guanine. The present results aim for the accurate determination of the intrinsic electron acceptor properties of the isolated nucleic acid bases as described by their electron affinities, establishing an overall set of theoretical reference values at a level not reported before and helping to rule out less reliable theoretical and experimental data and to calibrate theoretical strategies. Daniel.Roca@uv.es Manuela.Merchan@uv.es Luis.Se…
33S hyperfine interactions in H2S and SO2 and revision of the sulfur nuclear magnetic shielding scale
2014
Using the Lamb-dip technique, the hyperfine structure in the rotational spectra of H2(33)S and (33)SO2 has been resolved and the corresponding parameters--that is, the sulfur quadrupole-coupling and spin-rotation tensors--were determined. The experimental parameters are in good agreement with results from high-level coupled-cluster calculations, provided that up to quadruple excitations are considered in the cluster operator, sufficiently large basis sets are used, and vibrational corrections are accounted for. The (33)S spin-rotation tensor for H2S has been used to establish a new sulfur nuclear magnetic shielding scale, combining the paramagnetic part of the shielding as obtained from the…
A generic TG-186 shielded applicator for commissioning model-based dose calculation algorithms for high-dose-rate Ir-192 brachytherapy
2017
PurposeA joint working group was created by the American Association of Physicists in Medicine (AAPM), the European Society for Radiotherapy and Oncology (ESTRO), and the Australasian Brachytherapy Group (ABG) with the charge, among others, to develop a set of well-defined test case plans and perform calculations and comparisons with model-based dose calculation algorithms (MBDCAs). Its main goal is to facilitate a smooth transition from the AAPM Task Group No. 43 (TG-43) dose calculation formalism, widely being used in clinical practice for brachytherapy, to the one proposed by Task Group No. 186 (TG-186) for MBDCAs. To do so, in this work a hypothetical, generic high-dose rate (HDR) Ir-19…
Searches for transverse momentum dependent flow vector fluctuations in Pb-Pb and p-Pb collisions at the LHC
2017
The measurement of azimuthal correlations of charged particles is presented for Pb-Pb collisions at $\sqrt{s_{\rm NN}}=$ 2.76 TeV and p-Pb collisions at $\sqrt{s_{\rm NN}}=$ 5.02 TeV with the ALICE detector at the CERN Large Hadron Collider. These correlations are measured for the second, third and fourth order flow vector in the pseudorapidity region $|��|<0.8$ as a function of centrality and transverse momentum $p_{\rm T}$ using two observables, to search for evidence of $p_{\rm T}$-dependent flow vector fluctuations. For Pb-Pb collisions at 2.76 TeV, the measurements indicate that $p_{\rm T}$-dependent fluctuations are only present for the second order flow vector. Similar results hav…
Searching for long-lived particles beyond the Standard Model at the Large Hadron Collider
2020
Particles beyond the Standard Model (SM) can generically have lifetimes that are long compared to SM particles at the weak scale. When produced at experiments such as the Large Hadron Collider (LHC) at CERN, these longlived particles (LLPs) can decay far from the interaction vertex of the primary proton–proton collision. Such LLP signatures are distinct from those of promptly decaying particles that are targeted by the majority of searches for new physics at the LHC, often requiring customized techniques to identify, for example, significantly displaced decay vertices, tracks with atypical properties, and short track segments. Given their non-standard nature, a comprehensive overview of LLP…
Crystal structure and theoretical study of (2E)-1-[4-hydroxy-3-(morpholin-4-ylmethyl)phenyl]-3-(thiophen-2-yl)prop-2-en-1-one
2018
WOS: 000437492100018
Stereoselective Access to Fluorinated and Non-fluorinated Quaternary Piperidines: Synthesis of Pipecolic Acid and Iminosugar Derivatives
2012
The preparation of optically pure quaternary piperidines, both fluorinated and non-fluorinated, has been achieved from a chiral imino lactone derived from (R)-phenylglycinol. In the case of the fluorinated derivatives, the addition of (trifluoromethyl)trimethylsilane (TMSCF(3)) followed by iodoamination and migration of the CF(3) group allowed access to four derivatives of α-(trifluoromethyl)pipecolic acid. A theoretical study of the CF(3)-group rearrangement has been carried out to help establish the reaction mechanism of this uncommon transformation. Moreover, a route to trifluoromethyl-substituted iminosugars was also developed through the diastereoselective dihydroxylation of suitable s…
Elementary presentation of self‐consistent intermediate Hamiltonians and proposal of two totally dressed singles and doubles configuration interactio…
1994
Intermediate Hamiltonians are effective Hamiltonians which are defined on an N‐dimensional model space but which only provide n<N exact eigenvalues and the projections of the corresponding eigenvectors onto the model space. For a single root research, the intermediate Hamiltonian may be obtained from the restriction of the Hamiltonian to the model space by an appropriate, uniquely defined dressing of the diagonal energies or of the first column. Approximate self‐consistent dressings may be proposed. The simplest perturbative form gives the same result as the original 2nd order intermediate Hamiltonian or the ‘‘shifted Bk’’ technique but it is of easier implementation. Self‐consistent inclus…