Computing Accurate & Reliable Rovibrational Spectral Data for Aluminum-Bearing Molecules.

The difficulty of quantum chemically computing vibrational, rotational, and rovibrational reference data via quartic force fields (QFFs) for molecules containing aluminum appears to be alleviated herein using a hybrid approach based upon CCSD(T)-F12b/cc-pCVTZ further corrected for conventional CCSD(T) scalar relativity within the harmonic terms and simple CCSD(T)-F12b/cc-pVTZ for the cubic and quartic terms: the F12-TcCR+TZ QFF. Aluminum containing molecules are theorized to participate in significant chemical processes in both the Earth's upper atmosphere as well as within circumstellar and interstellar media. However, experimental data for the identification of these molecules are limited, showcasing the potential for quantum chemistry to contribute significant amounts of spectral reference data.

Rovibrational analysis of AlCO3, OAlO2, and HOAlO2 for possible atmospheric detection.

The lack of observational data for the AlO molecule in the mesosphere/lower thermosphere may be due to ablated aluminum reacting quickly to form other species. Previously proposed reaction pathways show that aluminum could be ablated in the atmosphere from meteoritic activity, but there currently exist very limited spectroscopic data on the intermediates in these reactions, limiting the possible detection of said molecules. As such, rovibrational spectroscopic data are computed herein using quartic force field methodology at four different levels of theory for the neutral intermediates AlCO3, OAlO2, and HOAlO2.

From Benzonitrile to Dicyanobenzenes: The Effect of an Additional CN Group on the Thermochemistry and Negative Ion Photoelectron Spectra of Dicyanobenzene Radical Anions.

The negative ion photoelectron spectra of 1,2-dicyanobenzene (-DCNB), 1,3-dicyanobenzene (-DCNB), and 1,4-dicyanobenzene (-DCNB) radical anions (DCNB·), acquired through the computation of Frack-Condon (FC) factors, are presented. The FC calculations utilize harmonic frequencies and normal mode vectors derived from density functional theory at the B3LYP/aug-cc-pVQZ basis set. All the totally symmetric vibrational modes are treated with Duschinsky rotations to yield neutral DCNBs in their singlet (S) and lowest triplet (T) states, following an electron removal from the doublet anionic ground state.

Negative Ion Photoelectron Spectra of Deprotonated Benzonitrile Isomers via Computation of Franck-Condon Factors.

Negative ion photoelectron spectra of (-), (-), and (-) deprotonated benzonitrile (-, -, -CH(CN)) isomers as well as the associated thermochemical values corresponding to deprotonation at -, -, and -positions in CH(CN) are presented. Quantum mechanical results based on the density functional theory (DFT) utilizing the aug-cc-pVQZ basis set indicate that the -, -, -CH(CN) radicals have electron affinity values (EAs) of 1.901, 1.

Cognitive flexibility improves in cognitive behavioral therapy for irritable bowel syndrome but not nonspecific education/support.

This study tested the novel hypothesis that CBT-treated IBS patients who learn to self-manage painful GI symptoms by targeting rigid cognitive style show improvement in cognitive flexibility, GI symptoms (e.g., abdominal pain), and quality of life.

Comparing Patient and Provider Experiences with Atrial Fibrillation to Highlight Gaps and Opportunities for Improving Care.

Background: Atrial fibrillation (AF), the most common abnormal heart rhythm, places a considerable burden on patients, providers, and the US healthcare system.

Objective: The purpose of this qualitative study was to compare patients' and providers' interpretations and responses to AF symptoms and to identify where treatment can be improved to better address patient needs and well-being.

Design: Qualitative design using focus groups with patients (3 groups) and providers (3 groups).

Cognitive behavioral therapy for irritable bowel syndrome induces bidirectional alterations in the brain-gut-microbiome axis associated with gastrointestinal symptom improvement.

Background: There is growing recognition that bidirectional signaling between the digestive tract and the brain contributes to irritable bowel syndrome (IBS). We recently showed in a large randomized controlled trial that cognitive behavioral therapy (CBT) reduces IBS symptom severity. This study investigated whether baseline brain and gut microbiome parameters predict CBT response and whether response is associated with changes in the brain-gut-microbiome (BGM) axis.

Intensive care unit utilisation post-oesophagectomy.

Aim: Oesophagectomy is a complex operation, with high rates of morbidity and mortality. Traditional post-operative care often involves admission to an intensive care unit, however with advancing surgical and anaesthetic techniques this may not be routinely required. The objective of this study is to investigate the utilisation of intensive care-specific resources following oesophagectomy in a New Zealand tertiary hospital.

Durability and Decay of Treatment Benefit of Cognitive Behavioral Therapy for Irritable Bowel Syndrome: 12-Month Follow-Up.

Background: There is a need for safe and effective IBS treatments that provide immediate and sustained improvement of IBS symptoms, particularly among more severe patients. The aim was to assess long-term clinical response of cognitive behavioral therapy (CBT) with reference to IBS education.

Methods: A total of 436 Rome III-diagnosed IBS patients (80% F, M age = 41 years) were randomized to: 4 session home-based CBT (minimal contact (MC-CBT)), 10 session clinic-based CBT (standard (S-CBT)), or 4 session IBS education (EDU).

Improvement in Gastrointestinal Symptoms After Cognitive Behavior Therapy for Refractory Irritable Bowel Syndrome.

Background & Aims: There is an urgent need for safe treatments for irritable bowel syndrome (IBS) that relieve treatment-refractory symptoms and their societal and economic burden. Cognitive behavior therapy (CBT) is an effective treatment that has not been broadly adopted into routine clinical practice. We performed a randomized controlled trial to assess clinical responses to home-based CBT compared with clinic-based CBT and patient education.

Negative aspects of close relationships are more strongly associated than supportive personal relationships with illness burden of irritable bowel syndrome.

Objective: This study assessed the relative magnitude of associations between IBS outcomes and different aspects of social relationships (social support, negative interactions).

Method: Subjects included 235 Rome III diagnosed IBS patients (M age=41yrs, F=78%) without comorbid GI disease. Subjects completed a testing battery that included the Interpersonal Support Evaluation List (Social Support or SS), Negative Interaction (NI) Scale, IBS Symptom Severity Scale (IBS-SSS), IBS-QOL, BSI Depression, STAI Trait Anxiety, SOMS-7 (somatization), Perceived Stress Scale, and a medical comorbidity checklist.

Type, rather than number, of mental and physical comorbidities increases the severity of symptoms in patients with irritable bowel syndrome.

Background & Aims: Irritable bowel syndrome (IBS) has significant mental and physical comorbidities. However, little is known about the day-to-day burden these comorbidities place on quality of life (QOL), physical and mental function, distress, and symptoms of patients.

Methods: We collected cross-sectional data from 175 patients with IBS, which was diagnosed on the basis of Rome III criteria (median age, 41 years; 78% women), who were referred to 2 specialty care clinics.

The Irritable Bowel Syndrome Outcome Study (IBSOS): rationale and design of a randomized, placebo-controlled trial with 12 month follow up of self- versus clinician-administered CBT for moderate to severe irritable bowel syndrome.

Irritable bowel syndrome is a common, oftentimes disabling, gastrointestinal disorder whose full range of symptoms has no satisfactory medical or dietary treatment. One of the few empirically validated treatments includes a specific psychological therapy called cognitive behavior therapy which, if available, is typically administered over several months by trained practitioners in tertiary care settings. There is an urgent need to develop more efficient versions of CBT that require minimal professional assistance but retain the efficacy profile of clinic based CBT.

Patient-reported outcomes for irritable bowel syndrome are associated with patients' severity ratings of gastrointestinal symptoms and psychological factors.

Background & Aims: Patient-reported outcomes (PROs) are used to gauge the benefit of treatments for functional gastrointestinal disorders, including irritable bowel syndrome (IBS). Commonly used end points derived from scales of symptom severity differ in their structure, format, and the extent to which they are based on established psychometric fundamentals. We evaluated the overlap between 2 measures of IBS symptom severity, documented their association with different symptoms (pain, bloating, altered defecation), and identified psychological factors that might bias PRO ratings, by affecting how patients interpret IBS symptom severity.

A controlled evaluation of group cognitive therapy in the treatment of irritable bowel syndrome.

We randomized, at two sites, 210 patients with Rome II diagnosed irritable bowel syndrome (IBS), of at least moderate severity, to one of three conditions: group-based cognitive therapy (CT; n=120), psychoeducational support groups (n=46) as an active control, or intensive symptom and daily stress monitoring (n=44). One hundred eighty-eight participants completed the initial treatment. Those in symptom monitoring were then crossed over to CT.

Cognitive therapy for irritable bowel syndrome is associated with reduced limbic activity, GI symptoms, and anxiety.

This study sought to identify brain regions that underlie symptom changes in severely affected IBS patients undergoing cognitive therapy (CT). Five healthy controls and 6 Rome II diagnosed IBS patients underwent psychological testing followed by rectal balloon distention while brain neural activity was measured with O-15 water positron emission tomography (PET) before and after a brief regimen of CT. Pre-treatment resting state scans, without distention, were compared to post-treatment scans using statistical parametric mapping (SPM).