The OpenMolcas Web: A Community-Driven Approach to Advancing Computational Chemistry

The developments of the open-source OpenMolcas chemistry software environment since spring 2020 are described, with a focus on novel functionalities accessible in the stable branch of the package or via interfaces with other packages. These developments span a wide range of topics in computational chemistry and are presented in thematic sections: electronic structure theory, electronic spectroscopy simulations, analytic gradients and molecular structure optimizations, ab initio molecular dynamics, and other new features. This report offers an overview of the chemical phenomena and processes OpenMolcas can address, while showing that OpenMolcas is an attractive platform for state-of-the-art atomistic computer simulations

Potential effectiveness of pelvic floor rehabilitation treatment for postradical prostatectomy incontinence, climacturia, and erectile dysfunction: a case series

INTRODUCTION: Radical prostatectomy is the treatment of choice for prostate cancer; although novel techniques have significantly reduced its side effects, the procedure can provoke urinary incontinence of various degrees and/or erectile dysfunction. AIM: We evaluate the effect of a complete pelvic floor rehabilitation program on both incontinence and erectile dysfunction, including climacturia, in a preliminary case series. MAIN OUTCOMES MEASURES: Pad usage and International Index of Erectile Function (IIEF-15) Questionnaire. METHODS: Three male patients, previously submitted to nerve and bladder neck sparing radical prostatectomy, presented with urinary incontinence, climacturia and erectile dysfunction of new onset. We decided to manage those subjects with a pelvic-floor rehabilitation program consisting of active pelvic-floor muscle exercises, electromyography biofeedback for strength and endurance, electrical stimulation. The whole program lasted 4 months, with weekly sessions, including general advices on lifestyle changes. Pad usage for incontinence and IIEF-15 were used to assess symptoms before and after the procedure. RESULTS: Before a complete rehabilitation program, pad usage was 1 per day in all the subjects, and the score for erectile function was set at 17 (range 15-20). After the procedure, all the patients experienced a satisfying urinary continence and an improvement in erectile function (mean IIEF score: 22, range 19-24). Similarly, climacturia seems to be subjectively reduced in all the subjects. CONCLUSION: Pelvic floor muscles exercises seem to result in an improved urinary continence and erectile function after radical prostatectomy. Since this is the first clinical case series dealing with this topic, our outcomes are encouraging and suggest the potential usefulness of such noninvasive treatment modalit

Urinary incontinence and sport: first and preliminary experience with a combined pelvic floor rehabilitation program in three female athletes.

A relationship between sport or fitness activities and urinary incontinence (UI) previously has been described in women. We report our preliminary experience with the use of a complete pelvic floor rehabilitation program in three female athletes affected by UI. The athletes were submitted to a combined pelvic floor rehabilitation program, including biofeedback, functional electrical stimulation, pelvic floor muscle exercises, and vaginal cones. After the scheduled rehabilitation scheme, none of the patients reported incontinence, nor referred to urine leakage during sport or during daily life. We therefore conclude that UI that affects female agonistic athletes may be effectively treated with this combined approach

The ”Salse di Nirano” mud volcanoes: hints from gravity data

Mud volcanoes are distributed throughout the globe, both on- and offshore. Mud volcanism has been widely investigated from the geological, geophysical, and geochemical points of view. The study of mud volcanoes has important implications in energy resource exploration, geohazard identification, and greenhouse gas emissions assessment (mainly CH4 and CO2). Mud volcano eruptions are mainly driven by a gravitative instabilities and fluid overpressure, due to the overall low density of clay/water/gas mixtures with respect to surrounding units. The geohazard of mud volcanoes is to date underrated despite the violent eruptive examples occurred in the past. For instance, the eruption of the Piparo mud volcano (1997, island of Trinidad) damaged electrical and water infrastructures and killed animals and livestock. In 2014, the eruption of the Macalube di Aragona (Italy) mud volcano killed two children. The understanding of the mechanisms regulating mud volcanoes is, therefore, important also in terms of hazard evaluation. To date, a physical conceptual model of the Nirano Salse, Italy, ascribes the eruptions to the presence of over-pressurized fluids that are expelled from a main deep reservoir. The latter is put into communication with the surface due to the episodically reactivation of pre-existing faults or pipes. The debate about this conceptual model is still open. To improve our current understanding, a new high-resolution dataset of gravimetric data was acquired. Our goal is to provide an insight about the subsurface structure of the investigated domain. The gravimetric inversion aims to identify the structural setting of Nirano and the presence of gas traps and faults. The gravity inversion results indicate the existence of a low-density zone (1200-1500 m long, 100-200 m wide, 800 m deep) with an almost planar shape aligned along a NW-SE structural trend, typical of the Northern Apennines chain. This zone likely represents the intrusion of mud/gas in the damage zone of a sub-vertical fault, which feeds shallow fluid reservoirs

What does gravimetry tell us about the “Salse of Nirano” mud volcanoes ?

Mud volcanoes are broadly distributed throughout the globe, both on land and below the seas (e.g. Martinelli and Panahi, 2006). In the last few decades mud volcanism has been widely investigated from the geological, geophysical, and geochemical points of view with important implications in energy resource exploration, seismicity, geohazard and greenhouse gas emissions (Mazzini and Etiope, 2017). They are formed by the episodic eruption of mud and rock fragments. The eruptions are mainly driven by of gravitative instability, due to the overall low density of clay strata on surrounding units and fluid overpressures. In 2014, the eruption of the Macalube di Aragona (Italy) mud volcano killed two children (Napoli et al., 2020). The eruption of the Piparo mud volcano (1997, island of Trinidad) damaged electrical and water infrastructures and killed animals and livestock (Blake et al., 2021). So that, the understanding of the mechanisms regulating mud volcanoes can be important also in terms of hazard evaluation. To date, a physical conceptual model of the Nirano Salse ascribes the eruptions to the presence of over-pressurized fluids that are expelled from a main deep reservoir. The latter is put into communication with the surface due to the episodically reactivation of pre-existing faults or pipes (Giambastiani et al., 2022, and ref. therein). The debate about this conceptual model is still open. To improve it, a new dataset of gravimetric data was acquired during 2022. The data are focused on an area located around the Salse di Nirano mud volcanoes. Our goal is to get an insight of the subsoil in the study area, having as a main target, the recognition of gas traps and faults. From the analysis of gravimetric data we found interesting information about the morphology and the physical conceptual model of the Salse di Nirano mud volcanoes

Dornier Lithotripter S 220 F EMSE: the first report of over 1000 treatments

OBJECTIVE: To assess the short-term efficacy and safety of extracorporeal shock wave lithotripsy (ESWL) with the standard Dornier Lithotripter S 220 F EMSE in the treatment of a large population of 736 patients with renal and ureteral stones. This is the only report with more than 1000 treatments performed with this device. METHODS: Between January 2003 and July 2006, a total of 479 renal and 257 ureteral stones were treated with 1168 ESWL sessions. ESWL was performed on an outpatient basis. Patients were evaluated after 1 and 3 months. Stone size and location, total number of shockwaves, stone-free rate, and complications were investigated. RESULTS: The stone-free rate for renal calculi was 60.5% at 1 month and 82.5% at 3 months. The stone-free rate for ureteral stones was 58% at 1 month and 82.9% at 3 months. The overall stone-free rate was 59.6% at 1 month and 82.5% at 3 months. Anesthesia was not needed in any case. Analgesia with hospital admission was necessary in 15 patients (2.0%). The major complications observed were renal hematoma in only 1 patient (0.1%), obstruction with sepsis in 3 patients (0.4%), and steinstrasse development in 5 patients (0.7%). CONCLUSIONS: The Dornier Lithotripter S 220 F EMSE is a safe and effective tool in the treatment of urolithiasis; the lack of invasiveness and absence of anesthesia confirm its worthy role as an alternative to ureterorenoscopy and percutaneous nephrolitotomy

How effective is extracorporeal shock wave lithotripsy of ureteral stones with Dornier Lithotripter S EMSE 220F-XXP? A prospective and preliminary assessment

AIM: To report our preliminary series with the Doli S EMSE 220F-XXP, the upgraded version of the previous Dornier Lithotripter S EMSE 220, for treatment of ureteral stones. METHODS: Since July 2006, a total of 200 patients with ureteral stones were submitted to shock wave lithotripsy (SWL) with Doli S EMSE 220F-XXP. Mean stone size was 9.3 mm (range 6-18 mm). Ureteral stone location was proximal in 75, middle in 34, and distal in 91. Follow-up was carried out at 6 weeks after the treatment, by means of kidney-ureter-bladder (KUB) film and ultrasound, or helical computed tomography (CT). RESULTS: The overall stone-free rate was 89.5\%, and the effectiveness quotient was 80. Stratifying by stone site, the stone-free rate was 93.3, 67.6, and 94.5\% for proximal, middle, and distal location, respectively. Mean number of sessions per patient was 1.14. Analgesia with intravenous ketorolac or tramadol was required in 42.5\% of cases. No significant side-effects were recorded. CONCLUSIONS: The new Doli S EMSE 220F-XXP provides similar characteristics to the Doli S EMSE 220 in terms of safety and lack of major complications, when dealing with ureteral stones; the improvement in stone disintegration is particularly evident for distal location, for which the number of pulses and the intensity of treatment can be greatly increased and the upgraded power of the device can be widely applied

Biofeedback, electrical stimulation, pelvic floor muscle exercises, and vaginal cones: a combined rehabilitative approach for sexual dysfunction associated with urinary incontinence.

INTRODUCTION: Urinary incontinence (UI) is often associated with sexual dysfunction. We present our preliminary experience with a combined rehabilitative approach consisting of biofeedback, functional electrical stimulation, pelvic floor muscle exercises, and vaginal cones. AIM: The potential impact of such practice on UI and sexual function was analyzed in our case series and discussed. MAIN OUTCOME MEASURES AND METHODS: We evaluated three women affected by UI and sexual dysfunction. The patients underwent combined pelvic floor rehabilitation (PFR), kept voiding diaries, and filled out the Female Sexual Function Index (FSFI questionnaire) before and after the completion of PFR. We evaluated each domain score, including desire, arousal, lubrication, orgasm, satisfaction, and pain. RESULTS: After the combined rehabilitation program, none of them had UI requiring pad use or referred urine leakage during sexual activity, including intercourse. Before PFR, FSFI score ranged from 16 to 21; after treatment, the FSFI score ranged from 22.1 to 29.3. There was an improvement in patients regarding desire, arousal, lubrication, orgasm, satisfaction, and pain. CONCLUSIONS: A complete rehabilitation can provide a beneficial effect on sexual function. A larger trial, on a more extended female population, is currently in progress, in order to confirm our findings. The effectiveness of a complete PFR scheme, together with the lack of side effects, makes it a suitable approach to sexual dysfunction that is associated with UI

Laparoscopic radical cystectomy: an Italian survey.

BACKGROUND: Radical cystectomy with urinary diversion is the current gold standard procedure for muscle-invasive bladder cancer. However, laparoscopic radical cystectomy (LRC) has evolved rapidly worldwide during the past decade, despite its complexity due to both the demolitive step with management of a highly aggressive cancer and the reconstructive step. The authors performed a survey to assess the Italian experience with LRC and urinary diversion in an effort to point out the volume of the procedure in their country, providing some surgical details. METHODS: A total of 10 Italian urologic departments with experts in laparoscopic urologic surgery were contacted and asked to participate in a two-page survey concerning indications for cystectomy, laparoscopic technique, intra- and postoperative complications, and follow-up evaluation of the procedure when available. RESULTS: Five sites elected to participate, and a total of 83 LRCs were collected. All centers used five trocar ports. The mean operative time was 8 h and 40 min, and the estimated blood loss was 376 ml. In two cases, the procedure was converted to open surgery. Postoperative complications consisted of one urinary leakage, one fistula, and one atrium rupture. A retrieval sac was used in all cases. Urinary diversions consisted of 43 ileal conduits, 26 orthotopic diversions, and 14 other techniques. The mean follow-up period was 9 months (range, 1-36 months). No tumor seeding was recorded. CONCLUSIONS: The LRC procedure is feasible although technically demanding. The morbidity of this procedure is evident, but may be reduced with further experience. Bowel management and reconstruction remain the most challenging part of the procedure