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Reliable description of stacking interaction of aromatic molecules is important for the understanding structure, stability, and functions of biopolymers. The caffeine molecule is an ideal object for this study as the stacking interactions are the preferential ones for self-associations of this hydrophobic molecule without H-bond donor groups. The analysis of anhydrous caffeine crystal structures revealed five types of caffeine stacking dimers. Geometry optimization of these dimers was performed using two molecular mechanics force fields, ab-initio method Møller Plesset of the second order (MP2), and density functional theory (DFT) with different functionals. The comparison of geometric parameters of the caffeine dimers obtained using different theoretical methods with those in crystals enables us to suggest the methods providing the most reliable stacking characteristics. These methods are: the MP2 with Basis Set Superposition Error correction (MP2/CP), Poltev force field, along with PBE0-DH, SCAN and PBE-D3 functionals of DFT. For the methods, which give the dimer interaction energy close to that obtained by MP2/CP method, the evaluated sublimation enthalpy values are shown to be close to the experimental data. Additionally, MP2/CP, Poltev FF and PBE0-DH functional showed to be the methods that describe well both the energy and geometry of the caffeine stacking dimer.

The existence of a green premium in house (asking) prices in Alicante province, Spain, are analyzed using circa 9000 property observations. In developing the sample, information from energy efficiency certificates was matched with two other databases. The model tests for green premium by climatic zones using pool Ordinary Least Squares (pool-OLS) and Instrumental Variables (IV) hedonic models, adds new knowledge concerning the existence of green premiums from Southern Europe, explores differences in their estimation by climatic zone, debates the nature of the estimated green parameters, and explains the role of endogeneity in hedonic green premium models. The empirical evidence assesses the sensitivity of asking price to either energy consumption (KWh) or carbon dioxide emissions (CO2) with an apparent premium of 3%, and captures an association with efficiency rating from G to F of 1.8% and from F to E of 1.1%. Significantly, the results relating to price responses show a distinct variation between the coast and the cooler climatic zone of the interior. The paper shows that energy efficiency incentive policies should discriminate by climatic areas, and provides a price reference by which to assess the amount of incentives needed to achieve European Union (EU) objectives.

Studies have found that housing with energy performance certificates have a positive premium in sales price. However, other studies have obtained negative or unexpected results. The objective of this study is to determine whether or not housing with energy performance certificates (EPC) have positive premiums in the sales price. For this purpose, a systematic review, meta-analysis, and meta-regression of prior studies were conducted in order to determine whether the existence of an EPC influences sales price. A total of 66 documents were examined, with a total of 173 sales registers. The impact of having or not having an EPC was analyzed for housing sales price premiums on a global level, as well as the premiums in Europe for each of the ABCDEFG qualification letters. The results suggest that: 1) Globally speaking, it is estimated that housing with an EPC has an overall price premium of 4.20%, on a continent level, with premiums of 5.36% being obtained in North America, 4.81% in Asia, and 2.32% in Europe; 2) in Europe, the results are not conclusive with regards to the ABCDEFG qualification, since there is no consensus as to the letter base to be used as a reference for comparisons, thereby generating small comparable samples.

After almost a decade of crisis, the housing market in Spain shows significant signs of recovery, with increases in both the average price and the number of sales transactions. Housing is the main asset for the majority of households, and it also has the most resources devoted to it, thus, when it comes to buying a residence, people do not only look at the asset’s intrinsic characteristics, but also consider other particularities such as the neighbourhood, accessibility to services, availability of public transport or adequate funding. The study aimed to analyse and quantify the relationship that exists between the asking price of second-hand housing on the market in Alicante and the attributes that characterise them. This was done using a multivariate analysis to estimate a hedonic pricing model by ordinary least squares and a quantile regression to analyse the impact of the characteristics in different price ranges. The results show the segmentation of the prices in the Alicante market, with higher prices in the northern coastal area over the southern and inland comarcas.

In recent years, and despite the effects of the economic crisis in the building sector, technicians involved in the architectural process had to adapt themselves to many changes, in search of new job opportunities. In this situation, traditional methods imposed by computer-aided design (CAD) in the development of new projects have evolved towards the use of Building Information Modelling (BIM) methodologies, enabling the control of different aspects such as the design, construction and monitoring of a building; the implementation of this new approach has meant essential updating of construction professionals towards a new global coordination paradigm throughout the complete life cycle of a building. In order to analyse these demanded skills acquired by technicians with previous experience both in traditional CAD systems and BIM environments, a study has been carried out to determine (by comparison) the outstanding aspects about the use of BIM systems, taking into account the modelling process. To do so, a simple practical exercise of modelling using both AutoCAD and Revit software has been carried out with the participation of students and professionals within the building sector. Necessary data were obtained and later evaluated through simple regression considering the time dedicated to the modelling resolution; also, different variance analyses were conducted to identify alterations between the different categories and groups considered, taking into account factors such as gender, having a previous university degree or not, years of experience with CAD or BIM software, type of academic qualifications or having attended previous training courses (among others).

Quantum computing is a rapidly emerging and promising field with the potential to transform various research domains including drug design, network technologies, and sustainable energy solutions. Due to the inherent complexity and divergence from classical computing, several major quantum computing libraries have been developed to implement quantum algorithms, namely IBM Qiskit, Amazon Braket, Cirq, PyQuil, and PennyLane. These libraries enable quantum simulations on classical computers and execution on corresponding quantum hardware, such as Qiskit programs on IBM quantum computers. Despite the variations among these platforms, the core concepts remain the same. One notable challenge is the absence of a Python-based quantum interpreter to connect these five frameworks, a gap that remains to be fully addressed. In response, our work introduces a tool called Qinterpreter, accessible through a user-friendly web interface, the Quantum Science Gateway QubitHub, which operates alongside Jupyter Notebooks. Built using the Python Object-Oriented Programming System, Qinterpreter unifies the five well-known quantum libraries into a single framework. Designed as an educational tool for students and researchers entering the quantum domain, Qinterpreter enables the straightforward development and execution of quantum circuits across such platforms. This work highlights the quantum programming versatility and accessibility of Qinterpreter and underscores our ultimate goal of pervading Quantum Computing through younger, less specialized, and diverse cultural and national communities.

A modular family of gold(I) complexes containing the thiopurine bases 6‐mercaptopurine (6‐MP) or 6‐thioguanine (6‐TG), phosphine or N‐heterocyclic carbene ligands, and appended chromophores (dansyl or nitrobenzoxadiazole, NBD) has been synthesized to develop multimodal chemotherapeutic and photodynamic agents. Whereas gold–thiopurine complexes have been previously explored for dark cytotoxicity, their photodynamic activity and chromophore‐engineered photoresponse remain unreported. The dansyl derivatives display dual emission arising from intramolecular ligand‐to‐ligand energy transfer, while the NBD conjugate exhibits a single band with enhanced photoresponsiveness. All complexes show good stability and moderate lipophilicity, supporting efficient uptake. Cytotoxicity studies in A549 cells reveal clear trends: 6‐TG increases intrinsic cytotoxicity, whereas 6‐MP provides lower dark toxicity and superior performance upon irradiation. The PPh3 ligand affords the highest phototoxicity indices, and NBD incorporation delivers the strongest photoenhancement, improving IC50 values by up to an order of magnitude. Mechanistic analyses demonstrate a unified, redox‐mediated apoptotic pathway involving thioredoxin reductase inhibition, reactive oxygen species overproduction, mitochondrial depolarization, partial DNA intercalation, and S‐phase arrest. The photoresponse exhibits clear chromophore dependence, with the NBD–functionalized complex producing singlet oxygen, while the dansyl‐based derivatives favor enhanced hydrogen peroxide generation. These findings establish chromophore‐functionalized gold–thiopurine complexes as a novel and tunable platform for next‐generation multimodal gold‐based anticancer agents. Gold(I)–thiopurine complexes bearing chromophores and phosphine or N‐heterocyclic carbene ligands were developed as multimodal chemo‐photodynamic agents. They show good stability, moderate lipophilicity, and tunable photoresponse. 6‐TG enhances dark cytotoxicity, 6‐MP improves phototoxicity, and PPh3/NBD provide the most efficient photoactivation, triggering a redox‐mediated apoptotic pathway.

BackgroundThe aim of this study was to quantify Fluorescence angiography with indocyanine green (ICG) in colorectal cancer anastomosis, determine influential factors in its temporary intensity and pattern, assessing the ability to predict the AL, and setting the cut-off levels to establish high- or low-risk groups.MethodsRetrospective analysis of prospectively managed database, including 70 patients who underwent elective surgery for colorectal cancer in which performing a primary anastomosis was in primary plan. In all of them, ICG fluorescence angiography was performed as usual clinical practice with VisionSense™ VS Iridium (Medtronic, Mansfield, MA, USA), in Elevision™ IR Platform (Medtronic, Mansfield, MA, USA). Parameters measured at real time or calculated were T0, Tmax, ∆T, Fmax, %pos, Fpos, and Slope.Results70 patients were included, 69 anastomosis were performed and one end colostomy. Arterial hypertension demonstrated higher Fmax, as well as the location of the anastomosis (the nearest to rectum, the most intensity detected). A statistical relationship was found between AL and the lower Fpos and Slope. The decision of changing the subjectively decided point of division did not demonstrate statistical difference on the further development of AL. All parameters were analyzed to detect the cut-off related with AL. Only in case of Fpos lower than 158.3 U and Slope lower than 13.1 U/s p-value were significant. The most valuable diagnostic parameter after risk stratification was the Negative Predictive Value.ConclusionQuantitative analysis of ICG fluorescence in colorectal surgery is safe and feasible to stratify risk of AL. Hypertension and location of anastomosis influence the intensity of fluorescence at the point of section. A change of division place should be considered to avoid AL related to vascular reasons when intensities of fluorescence at the point of section is lower than 169 U or slopes lower than 14.4 U/s.

Objective: The objective was to determine the effect of dietary zilpaterol hydrochloride and virginiamycin on growth performance, dietary energetics, carcass characteristics, and visceral organ mass in feedlot lambs.Methods: Thirty-two crossbred lambs Dorper×Katahdin (34.04±4.23 kg), five months old, were used in a 30 d experiment to evaluate the inclusion of zilpaterol and virginiamycin. Treatments were randomly assigned to pens within blocks, with four replicates per treatment. Data were analyzed as a randomized complete block design arranged as 2×2 factorial, with two levels of zilpaterol (0 and 0.20 mg/kg of live weight/d, as hydrochloride form) and two levels of virginiamycin (0 and 22 mg/lamb/d). The diet was based on cracked corn (1.41 Mcal NEg/kg of dry matter and 14.1% of crude protein). Growth performance and dietary energetics variables were recorded. After the feeding trial, lambs were transported to a slaughterhouse for assessment of carcass characteristics, visceral organ mass, and primal cuts.Results: No interactions were observed between zilpaterol and virginiamycin treatments for most of the evaluated variables, except for the percentage of the empty small intestine. Lambs supplemented with both zilpaterol and virginiamycin showed improvements in live weight, feed efficiency, and energy retention. However, only zilpaterol affected dressing percentage, longissimus thoracis muscle, and body fat reduction. The combined supplementation increased final live weight without altering feed intake, thereby enhancing energy availability to promote carcass weight and dressing carcass compared to lambs treated with zilpaterol alone.Conclusion: Zilpaterol hydrochloride (0.20 mg/kg of live weight/d, equivalent to 7.55 mg/lamb/d) and virginiamycin (22 mg/lamb/d) improved growth and energy retention, but only zilpaterol improved dressing percentage and reduced fat traits of carcass and non-carcass components. The effects of virginiamycin and zilpaterol were found to be cumulative, with better responses in growth and dietary energy components observed in lambs supplemented with both additives.