A nonequilibrium kinetic model of high-resolution vibrational energy transfer in RDX from selective IR excitation.

In this paper, we develop a model based on a second quantization-with anharmonic phonon scattering and the phonon Boltzmann transport equation-to study precise high-resolution nonequilibrium vibrational energy transfer (VET) under selective phonon excitation in cyclotrimethylene trinitramine. We simulate mid-infrared pump-probe spectroscopy and observe a prompt appearance (<1 ps) of broad-spectrum intensity, which agrees well with experimental data in the literature. The selective excitation of phonons at different frequencies reveals distinct VET pathways and the kinetic evolution of mode occupations as the system reaches a new equilibrium temperature.

Predicting Hydrocarbon Strain Energy via a Group Equivalent Machine Learning Approach.

Strain energy is a fundamental measure of the steric and configurational properties of organic molecules. The ability to estimate strain energy through quantum chemical simulations requires at minimum the knowledge of an initial set of nuclear coordinates. In general, such knowledge is not categorically known when screening or generating large numbers of molecule candidates in the context of molecular design.

Releasing chemical energy in spatiallyprogrammed ferroelectrics.

Chemical energy ferroelectrics are generally solid macromolecules showing spontaneous polarization and chemical bonding energy. These materials still suffer drawbacks, including the limited control of energy release rate, and thermal decomposition energy well below total chemical energy. To overcome these drawbacks, we report the integrated molecular ferroelectric and energetic material from machine learning-directed additive manufacturing coupled with the ice-templating assembly.

Extended Results and Independent Validation of a Phase 2 Trial of Metastasis-Directed Therapy for Molecularly Defined Oligometastatic Prostate Cancer.

Purpose: The role of metastasis-directed therapy (MDT) in molecularly defined oligorecurrent prostate cancer (PCa) remains irresolute. We present extended follow-up and an independent validation cohort of a prospective trial.

Methods And Materials: This study consists of 2 sequential single-arm phase-2 trials of patients with biochemical recurrence (prostate specific antigen [PSA] 0.

Critical impact of radiotherapy protocol compliance and quality in the treatment of retroperitoneal sarcomas: Results from the EORTC 62092-22092 STRASS trial.

Background: The European Organization for Research and Treatment of Cancer 22092-62092 STRASS trial failed to demonstrate the superiority of neoadjuvant radiotherapy (RT) over surgery alone in patients with retroperitoneal sarcoma. Therefore, an RT quality-assurance program was added to the study protocol to detect and correct RT deviations. The authors report results from the trial RT quality-assurance program and its potential effect on patient outcomes.

Selective Phonon Stimulation Mechanism to Tune Thermal Transport.

In this paper, we determine the degree to which changes can be induced in the equilibrium thermal diffusivity and conductivity of a material via a selective nonequilibrium infrared stimulation mechanism for phonons. Using the molecular crystal RDX, we use detailed momentum-dependent coupling information across the entire Brillouin zone and the phonon gas model to show that stimulating selected modes in the spectrum of a target material can induce substantial changes in the overall thermal transport properties. Specifically in the case of RDX, stimulating modes at ∼22.

Radiological progression of extremity soft tissue sarcoma following pre-operative radiotherapy predicts for poor survival.

Objectives: To determine if radiological response to pre-operative radiotherapy is related to oncologic outcome in patients with extremity soft tissue sarcomas (STSs).

Methods: 309 patients with extremity STS who underwent pre-operative radiation and wide resection were identified from a prospective database. Pre- and post-radiation MRI scans were retrospectively reviewed.

Chemically driven energetic molecular ferroelectrics.

Chemically driven thermal wave triggers high energy release rate in covalently-bonded molecular energetic materials. Molecular ferroelectrics bridge thermal wave and electrical energy by pyroelectric associated with heating frequency, thermal mass and heat transfer. Herein we design energetic molecular ferroelectrics consisting of imidazolium cations (energetic ion) and perchlorate anions (oxidizer), and describe its thermal wave energy conversion with a specific power of 1.

3-Phonon Scattering Pathways for Vibrational Energy Transfer in Crystalline RDX.

A long-held belief is that shock energy induces initiation of an energetic material through an energy up-pumping mechanism involving phonon scattering through doorway modes. In this paper, a Fermi's golden rule-based 3-phonon theoretical analysis of energy up-pumping in RDX is presented that considers possible doorway pathways through which energy transfer occurs. On average, modes with frequencies up to 102 cm scatter quickly and transfer over 99% of the vibrational energy to other low-frequency modes up to 102 cm within 0.

Locally Optimizable Joint Embedding Framework to Design Nitrogen-rich Molecules that are Similar but Improved.

Deep learning has shown great potential for generating molecules with desired properties. But the cost and time required to obtain relevant property data have limited study to only a few classes of materials for which extensive data have already been collected. We develop a deep learning method that combines a generative model with a property prediction model to fuse small data of one class of molecules with larger data in another class.

Curative-intent Metastasis-directed Therapies for Molecularly-defined Oligorecurrent Prostate Cancer: A Prospective Phase II Trial Testing the Oligometastasis Hypothesis.

Background: The hypothesis of a curable oligometastatic prostate cancer (PCa) state remains to be clinically-proven. Conventional imaging often fails to localize early recurrences, hampering the potential for radical approaches.

Objective: We hypothesize that prostate-specific membrane antigen (PSMA)-targeted PET-MR/CT allows for earlier detection and localization of oligorecurrent-PCa, unveiling a molecularly-defined state amenable to curative-intent metastasis-directed treatment (MDT).

Curability of patients with lymph node metastases from extremity soft-tissue sarcoma.

Background: Lymph node metastases (LNM) rarely occur in adult extremity soft-tissue sarcoma (STS), affecting approximately 5% of patients. To the authors' knowledge, few studies to date have evaluated the prognosis and survival of patients with LNM.

Methods: A retrospective review was performed of a single-center, prospectively collected STS database.

[F]DCFPyL PET-MRI/CT for unveiling a molecularly defined oligorecurrent prostate cancer state amenable for curative-intent ablative therapy: study protocol for a phase II trial.

Introduction: The oligometastatic (OM) disease hypothesis of an intermediate metastatic state with limited distant disease deposits amenable for curative therapies remains debatable. Over a third of prostate cancer (PCa) patients treated with radical prostatectomy and postoperative radiotherapy experience disease recurrence; these patients are considered incurable by current standards. Often the recurrence cannot be localised by conventional imaging (CT and bone scan).

Designing a Rational Follow-Up Schedule for Patients with Extremity Soft Tissue Sarcoma.

Purpose: The risk of tumor recurrence after resection of soft tissue sarcoma (STS) necessitates surveillance in follow-up. The objective of this study was to determine the frequency/timing of metastasis and local recurrence following treatment for soft tissue sarcoma, and to use these data to justify an evidence-based follow-up schedule.

Methods: Utilizing a prospective database, a retrospective single center review was performed of all patients with minimum 2-year follow-up after resection of a localized extremity STS.

The role of chemotherapy and radiotherapy in localized extraskeletal osteosarcoma.

Purpose: The role of chemotherapy (CT) and radiotherapy (RT) for management of extraskeletal osteosarcoma (ESOS) remains controversial. We examined disease outcomes for ESOS patients and investigated the association between CT/RT with recurrence and survival.

Patients And Methods: Retrospective review at 25 international sarcoma centers identified patients ≥18 years old treated for ESOS from 1971 to 2016.

Low dose radiotherapy is associated with local complications but not disease control in sacral chordoma.

Background: We reviewed the disease control and complications of the treatment of sacrococcygeal chordoma from four tertiary cancer centers with emphasis on the effects of radiotherapy in surgically treated patients.

Methods: A total of 193 patients with primary sacrococcygeal chordoma from 1990 to 2015 were reviewed. There were 124 males, with a mean age of 59 ± 15 years and a mean follow-up of 7 ± 4 years.

Radiotherapy for retroperitoneal liposarcoma: A report from the Transatlantic Retroperitoneal Sarcoma Working Group.

Background: The current study investigated the role of radiotherapy (RT) in patients with primary nonmetastatic retroperitoneal liposarcomas.

Methods: A total of 607 patients with localized retroperitoneal well-differentiated liposarcomas (WDLPS) and dedifferentiated liposarcomas (DDLPS) underwent surgical resection with or without RT at 8 high-volume sarcoma centers (234 patients with WDLPS, 242 patients with grade 1 to 2 DDLPS, and 131 patients with grade 3 DDLPS; grading was performed according to the National Federation of Centers for the Fight Against Cancer [Federation Nationale des Centres de Lutte Contre le Cancer; FNCLCC]). RT was administered in 19.

Applying machine learning techniques to predict the properties of energetic materials.

We present a proof of concept that machine learning techniques can be used to predict the properties of CNOHF energetic molecules from their molecular structures. We focus on a small but diverse dataset consisting of 109 molecular structures spread across ten compound classes. Up until now, candidate molecules for energetic materials have been screened using predictions from expensive quantum simulations and thermochemical codes.

Analysis of Margin Classification Systems for Assessing the Risk of Local Recurrence After Soft Tissue Sarcoma Resection.

Purpose To compare the ability of margin classification systems to determine local recurrence (LR) risk after soft tissue sarcoma (STS) resection. Methods Two thousand two hundred seventeen patients with nonmetastatic extremity and truncal STS treated with surgical resection and multidisciplinary consideration of perioperative radiotherapy were retrospectively reviewed. Margins were coded by residual tumor (R) classification (in which microscopic tumor at inked margin defines R1), the R+1mm classification (in which microscopic tumor within 1 mm of ink defines R1), and the Toronto Margin Context Classification (TMCC; in which positive margins are separated into planned close but positive at critical structures, positive after whoops re-excision, and inadvertent positive margins).

Radiation therapy in retroperitoneal sarcoma management.

Surgery is potentially curative for primary non-metastatic retroperitoneal soft tissue sarcomas (RPS), although patients remain at risk for local recurrence. To reduce this risk, the addition of radiotherapy to radical surgery may be considered. Nevertheless, level I evidence to support radiotherapy is currently lacking.

Impact of Granulocyte-colony Stimulating Factor on Bleomycin-induced Pneumonitis in Chemotherapy-treated Germ Cell Tumors.

Objective: To examine the impact of granulocyte-colony stimulating factor (G-CSF) use on the incidence and severity of bleomycin-induced pneumonitis (BIP) in patients with germ cell tumor (GCT) receiving first-line chemotherapy.

Patients And Methods: Clinical data from our institutional GCT database was complemented by review of radiology, pharmacy, and medical records. All patients receiving first line chemotherapy between January 1, 2000 and December 31, 2010 were included.

An Analysis of Tumor- and Surgery-Related Factors that Contribute to Inadvertent Positive Margins Following Soft Tissue Sarcoma Resection.

Background: The risk of local recurrence (LR) after soft tissue sarcoma (STS) resection is higher in the setting of inadvertent positive margins (IPMs). This study assessed whether both tumor- and surgery-related factors contribute to IPMs, and whether tumor- versus surgery-related IPMs differ in LR or overall survival (OS).

Methods: Retrospective review of a tertiary center database identified patients with IPMs following STS resection between 1989 and 2014.

The value of adaptive preoperative radiotherapy in management of soft tissue sarcoma.

Purpose: To determine the value of preoperative adaptive radiotherapy (ART) for soft tissue sarcoma patients (STS) by modeling the dosimetric consequences of tumour volume changes (TVC) using different external beam radiotherapy techniques.

Methods And Materials: A subset of 22 STS patients from a recent trial (NCT00188175) underwent a repeat CT scan (CT2) prompted by TVC>1cm during IMRT; 14 tumours grew, 8 shrank. Conformal and conventional plans were modelled in addition to IMRT replicating original criteria from the initial planning dataset (CT1):95% PTV encompassed by 97% prescribed dose.