Introduction: Surgical procedures, even under local anesthesia, can induce significant stress and anxiety in patients. Innovative approaches to alleviate anxiety are crucial for improving patient outcomes. Sedatives and anxiolytics may alleviate this discomfort, but they can also subject patients to undesirable side effects, diminishing their overall effectiveness, and, finally, delaying discharge.
View Article and Find Full Text PDFAnastomotic leakage (AL) is one of the most feared complications in colorectal surgery, with an incidence of 12-39% and associated risk of mortality of 2-24%. The causes of AL and the ways to prevent it are currently under investigation. This study aims to verify if a quadruple assessment of colorectal anastomosis could reduce AL incidence.
View Article and Find Full Text PDFIn this work, the isotope effect in optical rotation (OR) is examined by exploring structure-property relationships for H → D substitutions in chiral molecules. While electronic effects serve as the dominant source of optical activity, there is a non-negligible contribution from nuclear vibrations, which changes with isotopic substitution. We employ a test set of 50 small organic molecules: three-membered rings with varying heteroatoms (PCl, PH, S, NCl, NH, O, and NBr) and functional groups (Me, F), and simulations were run at the B3LYP/aug-cc-pVDZ level of theory.
View Article and Find Full Text PDF: Patients who undergo surgery may require a blood transfusion and patients undergoing major colorectal surgery are more prone to preoperative and perioperative anemia. Blood transfusions have, however, long been associated with inflammatory and oncological complications. We aim to investigate the effects of an optimal implementation of a patient blood management (PBM) program in our hospital.
View Article and Find Full Text PDFIn this work, we present simulations of the optical rotation (OR) for five molecular crystals at density functional theory level with periodic boundary conditions (DFT-PBC). Calculations are compared with experimental measurements and show semi-quantitative agreement with experimental data for three of the crystals: tartatic acid, benzil, and pentaerythritol. For the other two crystals, aspartic acid and glutamic acid, the calculated data are in qualitative agreement with, but two orders of magnitude smaller than, the experimental data.
View Article and Find Full Text PDFA homologous series of 4,7-bis(aryl) substituted benzothiadiazole (BTD) compounds, containing the helicenic derivatives bis([4]helicene), bis([5]helicene) and bis([6]helicene), have been prepared upon a double Suzuki coupling between 3,6-bis(pinacolyl-borane)-BTD and the corresponding bromo-aryl precursors. The single crystal X-ray structure of the bis([4]helicene) compound shows the existence of both helicities (M) and (P) on the same molecule. All the compounds of the series are highly emissive in solution, with quantum yields of the emission ranging from 50 to 91 %.
View Article and Find Full Text PDFBackground: Protective stoma after rectal surgery has been associated with important complications. The most common is surgical site infection (SSI) high rates after stoma reversal reported in literature. Our study compared the rate of SSI of two skin closure techniques, linear closure, and purse string closure.
View Article and Find Full Text PDFChiral materials have shown tremendous potential for many technological applications, such as optoelectronics, sensing, magnetism, information technology, and imaging. Characterization of these materials is mostly based on chiroptical spectroscopies, such as electronic circular dichroism (ECD) and circularly polarized luminescence (CPL). These experimental measurements would greatly benefit from theoretical simulations for interpretation of the spectra as well as predictions on new materials.
View Article and Find Full Text PDFBackground: In Italy, surgeons continue to drain the abdominal cavity in more than 50 per cent of patients after colorectal resection. The aim of this study was to evaluate the impact of abdominal drain placement on early adverse events in patients undergoing elective colorectal surgery.
Methods: A database was retrospectively analysed through a 1:1 propensity score-matching model including 21 covariates.
. The COVID-19 pandemic has transformed people's lifestyles by imposing social, economic, and labor changes. Health professionals have been in the spotlight, occasionally even elevated to the status of "heroes", as they have been at the forefront of the health emergency.
View Article and Find Full Text PDFThe 2,2'-bipyridyl-6,6'-dicarboxylate ligand () has been shown in prior work to effectively capture the uranyl(VI) ion, UO, from aqueous solutions. However, the redox properties of the uranyl complex of this ligand have not been addressed despite the relevance of uranium-centered reduction to the nuclear fuel cycle and the presence of a bipyridyl core in , a motif long recognized for its ability to support redox chemistry. Here, the complex of UO () has been synthetically prepared and isolated under nonaqueous conditions for the study of its reductive chemical and electrochemical behavior.
View Article and Find Full Text PDFBackground: Patients with gastroesophageal reflux disease (GERD) and hiatal hernia who are candidates for surgery should be treated with minimally invasive partial or total fundoplication. As data on long-term clinical and functional outcomes after laparoscopic surgery for GERD are limited, the aim of this study was to evaluate the long-term effectiveness of fundoplication in terms of patient-reported symptoms and proton pump inhibitor (PPI) use.
Methods: The data of 88 patients who underwent laparoscopic anti-reflux surgery for GERD between January 2007 and September 2020 were retrospectively reviewed.
Background: Approximately 20-50% of patients presenting with localized colorectal cancer progress to stage IV metastatic disease (mCRC) following initial treatment and this is a major prognostic determinant. Here, we have interrogated a heterogeneous set of primary colorectal cancer (CRC), liver CRC metastases and adjacent liver tissue to identify molecular determinants of the colon to liver spreading. Screening Food and Drug Administration (FDA) approved drugs for their ability to interfere with an identified colon to liver metastasis signature may help filling an unmet therapeutic need.
View Article and Find Full Text PDFThis work reports a computational investigation of the effect of ancillary ligands on the activity of an Rh catalyst for hydrogen evolution based on the [Cp*Rh] motif (Cp* = η-pentamethylcyclopentadienyl). Specifically, we investigate why a bipyridyl (bpy) ligand leads to H generation but diphenylphosphino-based (dpp) ligands do not. We compare the full ligands to simplified models and systematically vary structural features to ascertain their effect on the reaction energy of each catalytic step.
View Article and Find Full Text PDFIn this work, we explore the issue of origin dependence in optical rotation (OR) calculations in the length dipole gauge (LG) using standard approximate methods belonging to density functional theory (DFT) and coupled cluster (CC) theory. We use the origin-invariant LG approach, LG(OI), that we recently proposed as reference for the calculations, and we study whether a proper choice of coordinate origin and molecular orientation can be made such that diagonal elements of the LG-OR tensor match those of the LG(OI) tensor. Using a numerical search algorithm, we show that multiple spatial orientations can be found where the LG and LG(OI) results match.
View Article and Find Full Text PDFBile leak is a rare complication after Laparoscopic Cholecystectomy. Subvesical bile duct (SVBD) injury is the second cause of minor bile leak, following the unsuccessful clipping of the cystic duct stump. The aim of this study is to pool available data on this type of biliary tree anatomical variation to summarize incidence of injury, methods used to diagnose and treat SVBD leaks after LC.
View Article and Find Full Text PDFJ Chem Phys
December 2022
This paper reports the derivation and implementation of the electric dipole-magnetic dipole and electric dipole-electric quadrupole polarizability tensors at the density functional theory level with periodic boundary conditions (DFT-PBC). These tensors are combined to evaluate the Buckingham/Dunn tensor that describes the optical rotation (OR) in oriented chiral systems. We describe several aspects of the derivation of the equations and present test calculations that verify the correctness of the tensor formulation and their implementation.
View Article and Find Full Text PDFIntroduction: This study aimed to evaluate the impact of anastomotic leakage (AL) on oncological outcomes after restorative rectal cancer surgery.
Methods: Patients who underwent anterior resection for rectal adenocarcinoma between January 2011 and December 2017 were retrospectively reviewed. Data were collected from three colorectal surgery centers.
may cause serious vascular and graft infections. In the present case report, a 71-year-old man underwent partial prosthetic endograft replacement due to high-flow endoleak and limb occlusion. Following surgery, a multiple empiric antibiotic regime was initiated due to fever, malaise, abdominal tenderness and signs of an acute abdomen; however, in spite of this, the clinical condition of the patient worsened.
View Article and Find Full Text PDFColorectal carcinoma is the second leading cause of cancer-related deaths, and indeed, rectal cancer accounting for approximately one third of newly diagnosed patients. Gold standard in the treatment of rectal cancer is a multimodality approach, aiming at a good control of the local disease. Distant recurrences are the major cause of mortality.
View Article and Find Full Text PDFWe present a method for obtaining origin-independent electronic circular dichroism (ECD) in the length-gauge representation LG(OI) without the usage of London atomic orbitals. This approach builds upon the work by Caricato [J. Chem.
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