Hydrogen-designed spin-states of 2D silicon carbide and graphene nanostructures.

Identifying and manipulating spin in two-dimensional materials is of great interest in advancing quantum information and sensing technologies, as well as in the development of spintronic devices. Here, we investigate the influence of hydrogen adsorption on the electronic and magnetic properties of graphene-like triangulenes. We have constructed triangulenes from SiC monolayers, which have been successfully synthesized very recently, extending our investigation to include graphene triangulenes.

Optimized infrared spectrum of mixtures.

Using density functional theory at D3-B3LYP/aug-cc-pVDZ level combined with the conductor-like polarizable continuum model (CPCM) solvent model, a study of the IR spectrum of :HCN mixtures is reported. The CPCM solvent effect notably enhances the accuracy of the IR spectra compared to gas-phase calculations, while the dielectric constant value has minimum impact on the final spectrum. An optimized methodology is suggested that effectively minimizes the root mean square deviation between theoretical and experimental data.

3D-printed boluses for radiotherapy: influence of geometrical and printing parameters on dosimetric characterization and air gap evaluation.

The work investigates the implementation of personalized radiotherapy boluses by means of additive manufacturing technologies. Boluses materials that are currently used need an excessive amount of human intervention which leads to reduced repeatability in terms of dosimetry. Additive manufacturing can solve this problem by eliminating the human factor in the process of fabrication.

Topological line defects in hexagonal SiC monolayer.

Defect engineering of two-dimensional (2D) materials offers an unprecedented route to increase their functionality and broaden their applicability. In light of the recent synthesis of the 2D Silicon Carbide (SiC), a deep understanding of the effect of defects on the physical and chemical properties of this new SiC allotrope becomes highly desirable. This study investigates 585 extended line defects (ELDs) in hexagonal SiC considering three types of interstitial atom pairs (SiSi-, SiC-, and CC-ELD) and using computational methods like Density Functional Theory, Born-Oppenheimer Molecular Dynamics, and Kinetic Monte-Carlo (KMC).

Optimized Structural Data at the Complete Basis Set Limit via Successive Quadratic Minimizations.

Two variants of a successive quadratic minimization method (SQM and c-SQM) are suggested to calculate the structural properties of molecular systems at the complete basis set (CBS) limit. When applied to H, HO, CHO, SH, and SO, they revealed CBS/(, ) structural parameters that significantly surpass the raw ones calculated at the basis set level. Such a performance has also been verified for the intricate case of the water dimer.

Finding safe dose-volume constraints for re-irradiation with SBRT of patients with prostate cancer relapse: The IEO experience.

Aim: The primary aim of this study is to provide preliminary indications for safe constraints of rectum and bladder in patients re-irradiated with stereotactic body RT (SBRT).

Methods: Data from patients treated for prostate cancer (PCa) and intraprostatic relapse, from 1998 to 2016, were retrospectively collected. First RT course was delivered with 3D conformal RT techniques, SBRT or volumetric modulated arc therapy (VMAT).

Ultrahypofractionated radiotherapy for localized prostate cancer with simultaneous boost to the dominant intraprostatic lesion: a plan comparison.

Objective: To compare different stereotactic body techniques-intensity-modulated radiotherapy with photons and protons, applied to radiotherapy of prostatic cancer-with simultaneous integrated boost (SIB) on the dominant intraprostatic lesion (DIL).

Methods: Ten patients were selected for this planning study. Dosimetric results were compared between volumetric modulated arc therapy, intensity-modulated radiation therapy (IMRT), and intensity-modulated proton therapy both with two (IMPT 2F) and five fields (IMPT 5F) planning while applying the prescription schemes of 7.

Acute and intermediate toxicity of 3-week radiotherapy with simultaneous integrated boost using TomoDirect: prospective series of 287 early breast cancer patients.

Aims: To report toxicity of a hypofractionated scheme of whole-breast (WB) intensity-modulated radiotherapy (IMRT) with simultaneous integrated boost (SIB) to the tumor bed (TB) using Tomotherapy with Direct modality.

Methods: Patients with early breast cancer, undergoing radiotherapy (RT) in 15 daily fractions to WB (prescription dose 40.05 Gy) and SIB to the TB (48 Gy), between 2013 and 2017, was analyzed.

Optimal basis sets for CBS extrapolation of the correlation energy: oVxZ and oV(x+d)Z.

We seek correlation consistent double- and triple-zeta basis sets that perform optimally for extrapolating the correlation energy to the one-electron complete basis set limit. Since the methods used are approximate, the novel basis sets become method specific in the sense of performing best for the chosen level of theory. Such basis sets are also shown to perform accurately for tensorial properties and do not significantly alter the Hartree-Fock energy.

Stereotactic Body Radiation Therapy for Oligometastatic Ovarian Cancer: A Step Toward a Drug Holiday.

Purpose: To evaluate stereotactic body radiation therapy (SBRT) for metachronous oligometastatic ovarian cancer patients in terms of local control, delay of systemic treatment, survival outcomes, and toxicity.

Methods And Materials: Retrospective data collection from a single institution was performed. The inclusion criteria were as follows: (1) oligorecurrent or oligoprogressive disease in ovarian cancer patients during or after systemic therapy; (2) surgery or other local therapies not feasible; and (3) relative contraindication to systemic therapy for reasons such as unavailability of additional chemotherapy lines or refusal of the patient.

Short-term high precision radiotherapy for early prostate cancer with concomitant boost to the dominant lesion: ad interim analysis and preliminary results of Phase II trial AIRC-IG-13218.

Objective: To report preliminary results of a cutting edge extreme hypofractionated treatment with concomitant boost to the dominant lesion for patients with early stage prostate cancer (PCa).

Methods: AIRC-IG-13218 is a prospective Phase II trial started in June 2015. Patients with low and intermediate risk PCa who met the inclusion criteria underwent extreme hypofractionated radiotherapy to the prostate (36.

Molecules under external electric field: On the changes in the electronic structure and validity limits of the theoretical predictions.

A detailed analysis of the electronic structure of the ground and first excited spin state of three diatomic molecules ( N2, BH and CO) under static applied electric field is performed at CCSD(T), DFT, MRCI and MRCI(Q) levels of theory. Our findings have revealed that by boosting the applied field one induces changes in the occupation numbers of molecular orbitals, giving rise to changes in the equilibrium geometry and in the HOMO-LUMO energy gap. Specifically, singlet to triplet spin transition can be induced by increasing the applied electric field beyond a critical value.

Dosimetric characterization of 3D printed bolus at different infill percentage for external photon beam radiotherapy.

Background And Purpose: 3D printing is rapidly evolving and further assessment of materials and technique is required for clinical applications. We evaluated 3D printed boluses with acrylonitrile butadiene styrene (ABS) and polylactide (PLA) at different infill percentage.

Material And Methods: A low-cost 3D printer was used.

Effects of All-Electron Basis Sets and the Scalar Relativistic Corrections in the Structure and Electronic Properties of Niobium Clusters.

In this paper, an augmented all-electron double-ζ basis set is used in calculations of the structure and electronic properties of small niobium clusters. The B3PW91 and M06 DFT functionals with and without second order Douglas-Kroll-Hess (DKH) scalar relativistic corrections are also utilized. Furthermore, an additional d Gaussian type function is introduced in the standard basis sets in order to improve the description of the clusters orbitals in the valence band.

High-Risk Prostate Cancer and Radiotherapy: The Past and the Future. A Benchmark for a New Mixed Beam Radiotherapy Approach.

Background: The prognosis for patients with high-risk prostate cancer is poor. No consensus exists on the most effective treatment. The aim of this retrospective study was to identify the biochemical progression-free survival and the toxicity profile of patients with localized high-risk prostate cancer treated with external beam radiation therapy.

VERO® radiotherapy for low burden cancer: 789 patients with 957 lesions.

Purpose: The aim of this retrospective study is to evaluate patient profile, feasibility, and acute toxicity of RadioTherapy (RT) delivered by VERO® in the first 20 months of clinical activity.

Methods: Inclusion criteria: 1) adult patients; 2) limited volume cancer (M0 or oligometastatic); 3) small extracranial lesions; 4) treatment between April 2012 and December 2013 and 5) written informed consent. Two techniques were employed: intensity modulated radiotherapy (IMRT) and stereotactic body radiotherapy (SBRT).

Intra-fraction respiratory motion and baseline drift during breast Helical Tomotherapy.

Background And Purpose: To investigate the intra-fraction breast motion during long-lasting treatments of breast cancer with Helical Tomotherapy by means of an optical tracking system.

Materials And Methods: A set of seven radio-transparent passive markers was placed on the thoraco-abdominal surface of twenty breast cancer patients and tracked by an infrared tracking system. A continuous non-invasive monitoring of intra-fraction motion from patient setup verification and correction to the end of radiation delivery was thus obtained.

3D-printed applicators for high dose rate brachytherapy: Dosimetric assessment at different infill percentage.

Purpose: Dosimetric assessment of high dose rate (HDR) brachytherapy applicators, printed in 3D with acrylonitrile butadiene styrene (ABS) at different infill percentage.

Materials And Methods: A low-cost, desktop, 3D printer (Hamlet 3DX100, Hamlet, Dublin, IE) was used for manufacturing simple HDR applicators, reproducing typical geometries in brachytherapy: cylindrical (common in vaginal treatment) and flat configurations (generally used to treat superficial lesions). Printer accuracy was investigated through physical measurements.

Rationale and protocol of AIRC IG-13218, short-term radiotherapy for early prostate cancer with concomitant boost to the dominant lesion.

Introduction: Of the different treatments for early prostate cancer, hypofractionated external-beam radiotherapy is one of the most interesting and studied options.

Methods: The main objective of this phase II clinical study is to evaluate the feasibility, in terms of the incidence of acute side effects, of a new ultra-hypofractionated scheme for low- or intermediate-risk prostate cancer patients treated with the latest imaging and radiotherapy technology, allowing dose escalation to the dominant intraprostatic lesion identified by multiparametric magnetic resonance imaging. Secondary endpoints of the study are the evaluation of the long-term tolerability of the treatment in terms of late side effects, quality of life, and efficacy (oncological outcome).

Translational and rotational localization errors in cone-beam CT based image-guided lung stereotactic radiotherapy.

Purpose: Accurate localization is crucial in delivering safe and effective stereotactic body radiation therapy (SBRT). The aim of this study was to analyse the accuracy of image-guidance using the cone-beam computed tomography (CBCT) of the VERO system in 57 patients treated for lung SBRT and to calculate the treatment margins.

Materials And Methods: The internal target volume (ITV) was obtained by contouring the tumor on maximum and mean intensity projection CT images reconstructed from a respiration correlated 4D-CT.

Trends in the Spin States and Mean Static Dipole Polarizability of the Group VIIIA Metallocenes.

By using density functional theory, spin states, geometries, and mean static dipole polarizabilities of group VIIIA metallocenes M(C5H5)2 (M = Fe, Co, Ni, Ru, Rh, Pd, Os, Ir, and Pt) are examined. For all metallocenes studied, comparison of the polarizability of the accessible spin states reveals that the lowest polarizability was found for the spin ground state. Therefore, our findings indicate that the minimum polarizability principle might be useful in determining the ground state multiplicity for transition metal metallocenes.

Geometric and dosimetric accuracy and imaging dose of the real-time tumour tracking system of a gimbal mounted linac.

Purpose: To suggest a comprehensive testing scheme to evaluate the geometric and dosimetric accuracy and the imaging dose of the VERO dynamic tumour tracking (DTT) for its clinical implementation.

Methods: Geometric accuracy was evaluated for gantry 0° and 90° in terms of prediction (EP), mechanical (EM) and tracking (ET) errors for sinusoidal patterns with 10 and 20 mm amplitudes, 2-6 s periods and phase shift up to 1 s and for 3 patient patterns. The automatic 4D model update was investigated simulating changes in the breathing pattern during treatment.

Application of the unified singlet and triplet electron-pair extrapolation scheme with basis set rehierarchization to tensorial properties.

A method previously suggested to calculate the correlation energy at the complete one-electron basis set limit by reassigning the basis hierarchical numbers and using the unified singlet- and triplet-pair extrapolation scheme is here utilized to extrapolate tensorial properties, with specific use for the polarizabilities of eight molecules whose raw values are obtained with second-order Møller-Plesset perturbation theory and coupled-cluster singles and doubles excitation methods, both without and with inclusion of the perturbative triples correction. Good agreement is obtained with the best available estimates even when the (d, t) pair of hierarchical numbers is utilized to perform the extrapolations. This conceivably reinforces our previous finding that there is no good reason to exclude double-ζ results in extrapolations, especially if the basis is calibrated to comply with the theoretical model.