Nonorthogonal configuration interaction to study electron and excitation energy transfer

A theoretical study of electron transfer (ET) and excitation energy transfer (EET) processes can yield a more nuanced understanding of the underlying physics that is not always accessible through experiments. The focus of this thesis is the development of nonorthogonal configuration interaction (NOCI) - Fragments, an electronic structure method that has shown promise for the study of ET and EET phenomena. The main aspects of NOCI fragments are: the ability to maintain the diabatic nature of the molecular states involved, a compact extension of the NOCI wave function in terms of many electron base functions (MEBFs) that spin-adapted antisymmetric products of molecular (multiconfiguration) wave functions, direct accessibility of electronic coupling between diabatic states and the inclusion of static correlation effects. NOCI is therefore a viable option to provide an unbiased description of the ground and excited state wavefunctions in a molecular cluster. Singlet fission (SF) is a widely studied EET process for its promise to improve organic photovoltaic efficiency and was chosen as a suitable application to investigate using NOCI fragments. The work done in the thesis enables NOCI-Fragments to: study large molecular systems relevant to ET and EET processes, using multiconfiguration wavefunctions with moderately large active spaces as the initial molecular wavefunctions, dynamic correlation effects within each molecule, and environmental effects. The advances made in this thesis will be helpful to get a clearer and more realistic picture of some photophysical phenomena

Electric Vehicle based on standard industrial components

The aim of this paper is to presents the complete design of an electric vehicle by using standard industrial components as VRLA batteries, AC induction motors and standard frequency converters. In comparison with dedicated components, the use of standard components has the following advantages: higher reliability, low price, broad range of products and suppliers, and high availability and technological independence. Besides this, we show that these components allow to make an easy and efficient electric differential without speed or steeringUniversidad de Málaga. Campus de Excelencia Internacional Andalucía Tech

Schistosomiasis as a Cause of Chronic Lower Abdominal Pain

Background: Chronic intestinal schistosomiasis is rare in the United Kingdom. The symptoms are nonspecific and may mimic several other gastrointestinal conditions. We present a case of chronic intestinal schistosomiasis in a West Indian woman presenting to a genitourinary clinic

Association between symptom profile of schizophrenia and the perceived wellbeing in their caregivers

Background: The chronic nature of Schizophrenia has a devastating impact not only on the patients but also in their caregivers. The burden experienced by the caregivers can seriously affect the psychological wellbeing and caregivers take up multiple coping strategies to tackle the burden. This study was undertaken to find the association between symptom profile of Schizophrenia patients and the perceived wellbeing of their caregivers.Methods: 30 patients with schizophrenia and their caregivers (parents or spouses), who were actively involved in care of the patient for at least 6 months prior to assessment, were included in the study. Patients were evaluated by socio demographic data sheet and Positive and negative syndrome scale (PANSS) while their caregivers were evaluated using Caregiver socio demographic data sheet, Burden Assessment Schedule (BAS), Coping Checklist (CCL) and Psychological Well Being Questionnaire (PWBQ). Statistical analysis was done using Chi square test and Fischer exact test for categorical variables, Pearson correlation to find correlation between data and Analysis of variance (ANOVA) to find significance of study parameters between groups. p < 0.05 was considered significant.Results: Burden experienced by caregivers was more with a severe symptom profile. Moderate correlation is found between patient’s positive symptom profile, negative symptom profile and burden. There was a weak correlation between patient`s symptom profile and care givers coping strategies. The total PANSS scores did not influence the pattern of coping. There was no statistically significant difference in coping strategies in positive and negative symptom of schizophrenia. There was a moderate negative correlation between patient`s symptom profile (positive and total PANSS score) and psychological wellbeing in caregivers. However, there was a weak correlation between patient negative symptom profile and psychological wellbeing in caregivers.Conclusions: Burden and wellbeing of the care givers of schizophrenic patients are closely inter related. These parameters are in turn related to patient’s symptoms profile namely, the overall psychopathology and more with the positive symptoms of schizophrenia. Though all care givers used different coping strategies, there did not appear to be any interrelation between strategies and the perceived burden, well-being and patient’s psychopathology

Clinical correlates of first episode schizophrenia-a comparative study

Background: Schizophrenia is a major mental disorder which has to be assessed early and managed actively even though long term functional outcome remains relatively poor. The aim of the study is to analyze negative symptoms, suicidal risk and substance use in first episode schizophrenics in comparison with multi-episode schizophrenics.Methods: 30 patients with drug naive first episode schizophrenia and 30 patients with multi episode schizophrenia, who attended the outpatient department of Psychiatry, Government Stanley Medical College, Chennai, Tamilnadu, India were studied to compare predisposing factors and spectrum of symptoms for Schizophrenia for a period of one year (January 2010-December 2010). Psychiatric questionnaire by Michael C. Hilton, DAST by Harvey A. Skinner, AUDIT by WHO, Suicide risk scale by National Health and Medical Research Council, PANSS by SR Kay were used to assess patients.Results: Unemployment and family history of suicide attempts were observed more in drug naive first episode schizophrenics. 90% of these patients had completed their primary education while 47% of multi-episode schizophrenics were illiterates. Positive symptoms (delusions, hallucinatory behaviour and suspiciousness) and negative symptoms (blunted affect, emotional withdrawal and social withdrawal) were observed more in first episode schizophrenics while PANSS, DAST, AUDIT scores did not find any differences between both the groups.Conclusions: In our study, the first episode schizophrenia patients were more educated, more unemployed and had more family history of suicide, elevated sub score of positive symptoms as measured by PANSS. Relative assessment of violence and serious behavior problems that are related to positive symptoms must be done and managed with anti psychotics

Perspectives of MBBS Students on The AETCOM Module After the Second Year of The Competency Based Medical Education Curriculum

Knowledge of proper Attitude, Ethics and Communication Skills with the patients plays a vital role in success of medical professionals. So, AETCOM module has been formulated to train the medical students from first MBBS itself as a part of their foundation course. The purpose of this study is to evaluate the change in the students' behaviour towards attitude, ethics and communication at the end of their second professional course. METHODS This cross-sectional observational study was carried out over the course of a month with second-year MBBS students who enrolled in Tagore Medical College in the academic year 2019–20. 100 students were included in this study. The teaching schedule of AETCOM Module had four sessions three hours each. At the end of the module feedback on their perception was obtained by pre validated questionnaire and was analysed. RESULTS: A majority of the students (96.1%) opined that the AETCOM Module will definitely improve their communication skills with the patients. They also felt that such training should be integrated in regular teaching curriculum and done continuously in all the semesters. All the 100 students were given the same questionnaire. Most (30) of the first-year students joined the foundation course late because of the delay in the counselling; whereas, at any given time, 20 students were absent for these teaching sessions. AETCOM Module was satisfactory for 84% of students. For 12% it was just satisfactory, the other extreme, 4% students were highly satisfied. Students’ views on AETCOM were- asset for gaining confidence of the patients (72%), useful for themselves and for future practice (10%), excellent method for improvement of diagnosis (8%), wanted multiple exposures continuously throughout the UG course (6%) and can avoid medicolegal issues (4%). CONCLUSIONS: The AETCOM Module will be good for the second year MBBS students on the whole for communicating better with the patients in their medical course. Strengths of this study include feedback from the students for further improvement in the long-term outcome

Electronic couplings for singlet fission : orbital choice and extrapolation to the complete basis set limit

For the search for promising singlet fission candidates, the calculation of the effective electronic coupling, which is required to estimate the singlet fission rate between the initially excited state (S0S1) and the multiexcitonic state ((TT)-T-1, two triplets on neighboring molecules, coupled into a singlet), should be sufficiently reliable and fast enough to explore the configuration space. We propose here to modify the calculation of the effective electronic coupling using a nonorthogonal configuration interaction approach by: (a) using only one set of orbitals, optimized for the triplet state of the molecules, to describe all molecular electronic states, and (b) only taking the leading configurations into consideration. Furthermore, we also studied the basis set convergence of the electronic coupling, and we found, by comparison to the complete basis set limit obtained using the cc-pVnZ series of basis sets, that both the aug-cc-pVDZ and 6-311++G** basis sets are a good compromise between accuracy and computational feasibility. The proposed approach enables future work on larger clusters of molecules than dimers

Clinicoradiological outcome in patients undergoing limb salvage operation for osteosarcoma of the distal femur and proximal tibia

Objectives: To measure the clinico radiological out come in patients undergoing tumour excision and mega-prosthesis for osteosarcoma of the proximal tibia and distal femur in terms of survival and local recurrence. Methods: Patients who underwent tumour excision and mega-prosthesis for osteosarcoma of the proximal tibia or distal femur from January 2010 to October 2014 were included in the study. The patients records were used to finding out the local recurrence, occurrence of metastasis and to determine the survival of the patient. Phone calls were used for patients who had not come for follow up. Data regarding age, sex, value of alkaline phosphatase at diagnosis, time of metastasis, time of local recurrence, range of motion Tumor volume, tumour depth, Blackburne-Peel ratio, percentage of resection were collected from the patients records and appropriate imaging. Results: Among our patients the over all survival was 66% and the incidence of local recurrence was 20%. Most tumours belong to high grade and had large volume. Tumour volume and tumour depth were significantly associated with overall survival. Tumour volume, tumour depth and administration of radiotherapy were significantly associated with local recurrence. Tumour volume and radiotherapy were independently associated with time to local recurrence. Blackburne-Peel ratio was significantly associated decreased lag but the extent of resection of the femur or tibia did not have any functional significance. Wound infection was noted in 9 patients and 8 patients eventually underwent amputation