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Quantum Chemical NMR Spectroscopic Structural Analysis in Solution: The Investigation of 3-Indoleacetic Acid Dimer Formation in Chloroform and DMSO Solution.
Magn Reson Chem
January 2025
Laboratório de Química Computacional e Modelagem Molecular (LQC-MM), Departamento de Química Inorgânica, Instituto de Química, Universidade Federal Fluminense (UFF), Niterói, Rio de Janeiro, Brazil.
We present a DFT-PCM NMR study of 3-indoleacetic acid (3-IAA), used as a working example, including explicit solvent molecules, named PCM-nCHCl, PCM-nDMSO (n = 0, 2, 4, 8, 14, 20, and 25), to investigate the dimer formation in solution. Apart from well-known cyclic (I) and open (II) acetic acid (AA) dimers, two new structures were located on DFT-PCM potential energy surface (PES) for 3-IAA named quasicyclic A (III) and quasicyclic B (IV), the last one having N-H…O hydrogen bond (instead of O-H…O). In addition, four other structures having π-π type interactions named V, VI, VII, and VIII were also obtained completing the sample on the PES.
View Article and Find Full Text PDFThe association of travel distance and other patient characteristics with breast cancer stage at diagnosis and treatment completion at a rural Rwandan cancer facility.
BMC Cancer
January 2025
Brigham and Women's Hospital, 75 Francis Street, Boston, MA, 02115, USA.
Background: Butaro Cancer Center of Excellence (BCCOE) was founded to serve Rwanda's rural low-income population, providing subsidized cancer diagnosis and treatment with transport stipends for the lowest-income patients. We examined whether travel distance to BCCOE was associated with advanced-stage diagnoses and treatment completion.
Methods: We conducted a retrospective cohort study using medical record data from BCCOE patients with pathologically-confirmed breast cancer from 2012-2016.
London dispersion forces and steric effects within nanocomposites tune interaction energies and chain conformation.
Commun Chem
January 2025
Institute of Physics, Albert-Ludwig-University of Freiburg, Freiburg, Germany.
The interplay between attractive London dispersion forces and steric effects due to repulsive forces resulting from the Pauli principle often determines the geometry and stability of nanostructures. Aromatic polyimides (PI) and carbon nanotubes (CNT) were chosen as building blocks as two components in the hetero delocalized electron nanostructures. Two PIs, having the same diamine part and different linkage substituents between two phenyl rings of dianhydride part, one linked with ether bond (C-O-C) (OPI), the other with C-(CF3)2 (FPI), were investigated.
View Article and Find Full Text PDFTo adjust, or not to adjust, for multiple comparisons.
J Clin Epidemiol
January 2025
Wolfson Institute of Population Health, Queen Mary University of London, London, UK. Electronic address:
Questions often arise concerning when, whether and how we should adjust our interpretation of the results from multiple hypothesis tests. Strong arguments have been put forward in the epidemiological literature against any correction or adjustment for multiplicity, but regulatory requirements (particularly for pharmaceutical trials) can sometimes trump other concerns. The formal basis for adjustment is often the control of error rates, and hence the problems of multiplicity may seem rooted in a purely frequentist paradigm, though this can be a restrictive viewpoint.
View Article and Find Full Text PDFBackground: The use of automated insulin delivery (AID) devices is now widespread in the management of type 1 diabetes (T1D), being used for younger and older children, adolescents and adults. The integration of insulin pumps with continuous glucose monitors (CGM) and smart management software in AID systems has significantly improved glycemic management compared to the separate application of each diabetes technology. The efficacy of AID systems has been demonstrated in randomized controlled trials (RCTs) but it is their application in real-world studies that fully demonstrates their impact for people with T1D.
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