Internal Coordinates Research Articles

First principle insights into the physical properties of Ti-based 211-MAX phase nitrides Ti2AN (A = Tl and Pb)

We have used the theoretical ab initio approach to scrutinize the electronic and other physical properties of Ti2AN (A = Tl and Pb). Geometrical optimization has been carried out to obtain accurate lattice constants and internal coordinates. The formation energies of Ti2TlN and Ti2PbN are found to be negative, which confirms their stability. The aforementioned compounds are found to be metallic because of their zero-band gaps. The metallicity f m (x 10−3) of Ti2TlN and Ti2PbN phases were determined to be 1.77 and 2.11, respectively. In addition, we evaluate the elastic constant C ij , which obeys the Born-Huang mechanical stability criterion. We used the Voigt-Reuss-Hill approximation for the analysis of Young’s modulus, shear modulus, and bulk modulus successfully. Furthermore, Ti2TlN is found to be brittle, but Ti2PbN is close to the brittle-ductile boundary line according to Pugh’s and Poisson’s ratios. The Debye temperature, melting temperature, and minimum thermal conductivity have all been rigorously studied to examine the potential scenarios of genuine high-temperature applications. Lower Young’s modulus, the minimum thermal conductivity (Ti2TlN and Ti2PbN), and Debye temperature values reveal that Ti2PbN might be used as a thermal barrier coating application. A study of elastic anisotropy demonstrates that Ti2PbN has a higher degree of anisotropy than Ti2TlN, according to the universal anisotropy index. We confirmed the dynamic stability (i.e., no negative frequencies at the gamma point) of predicted compounds by performing phonon DOS and phonon band structures. Finally, the temperature-dependent thermodynamic properties of Ti2TlN and Ti2PbN have been thoroughly analyzed, where the entropy (S), free energy, and internal energy (E) vary with respect to temperature. Moreover, the convergence of specific heat capacity is observed at constant volume to the Dulong-Petit limit at higher temperatures.

Is triple crossed C28 cyclic polyyne cluster a stable conformation?

Polyynes sometimes referred to as oligoynes or carbinoids, and their resonance cumulene form are valuable precursors to a whole series of more complex organic derivatives. Motivated by a series of studies that explore the stabilization of polyynes, in different ways, the possibility of their stabilization through the formation of crossed cycles is explored in this article. It is easy to notice that the cyclic conformations represent a special case, in that they possess an increased symmetry. The stability of the polyene molecule can be enhanced by building cross-clusters. In this article, the molecular modeling tools were employed in order to provide insights about the construction and stability of 3C28 triple crossed C28 cyclic polyyne cluster. It has been shown that C28 and 3C28 triple crossed C28 are very similar energetically. HOMO–LUMO gap suggests a metallic conductivity. The angles between the planes of the molecular rings shows almost an axial alignment of the rings. A symmetry-constrained optimization was conducted using Z-matrix internal coordinates and Gaussian software, and it revealed that the geometrical conformation of C28 polyyne as triple crossed cluster is a stable conformation, since in all investigated scenarios the convergence is assured and it is to nearly optimum local points.

ANALISIS BEBAN KERJA TUGAS POKOK DAN TAMBAHAN TIM MANAJEMEN MUTU DI UPTD PUSKESMAS KAHURIPAN KOTA TASIKMALAYA

Less optimal performance is affected by excessive workload. To be able to control the quantity and quality of health services at the Puskesmas, it is necessary to do a workload analysis. The research design used is descriptive-qualitative. The determination of research informants was carried out using a purposive sampling technique. Informants in this study include as many as 10 people. The main tasks of the quality management team are those who serve as junior midwives, health laboratory institutions, first-time general practitioners, supervising nurses, associate dentists, associate nutritionists, environmental sanitationists, and associate general practitioners. Additional duties of the quality management team consist of the person in charge of quality, quality secretary, PPI coordinator, risk management coordinator, patient safety coordinator, K3 coordinator, internal audit coordinator, UKM coordinator, and UKP coordinator. The workload of young specialist midwives, health laboratory personnel, and first specialist general practitioners is included in the excess category. Additional task workload requires employees to carry out quality management tasks with as many as seven people. The suggestion that can be made is to carry out workload analysis related to main and additional tasks so that members who have excessive workload can be identified so that they can redistribute tasks to employees who have less workload. In addition, education and training activities should be carried out so that the implementation of quality management duties is carried out effectively and efficiently.

Internal and External Coordination of Implementation Strategy Branding Hospital as a Determiner in Development Medical Tourism in Stone City

Law Number 36 of 2009 concerning Health explains that health is a human right and one of the welfare states that must be realized in accordance with the ideals of the Indonesian nation. The industrial era 4.0 encourages hospitals not only to develop a vision or mission oriented on social humanitarian activities, but in it there are business aspects in managing a hospital. Many competitors require hospitals to carry out marketing activities to satisfy the needs and desires of their customers more than competitors in order to survive and thrive in high competitive intensity. RSUD Karsa Husada Batu has potential in both its strategic location and object tourism, and many excellent services. Strategy Branding became a treatment priority at Karsa Husada Batu Hospital and is a determinant in development medical tourism. The activity was carried out on March 23-25 ​​2023 with the aim of identify problems with the policy system and health service management in terms of problems related to the absence of regular monitoring and evaluation of strategy implementation branding carried out by the Karsa Husada Batu Hospital team. The method used is by coordinating with internal and external parties related to strategy branding hospitals, in this case the coordination that is carried out is the preparation of Monitoring and Evaluation Team Decrees, preparation of monitoring and evaluation schedules, and supporting documents in conducting monitoring and evaluation.

RETRACTED ARTICLE: Financial Shared Service, Digital Transformation and Corporate Value Creation

The trend of Chinese enterprises has defied the hard-hit international investment and trade activities of recent years. The scale and globalization of local enterprises continue to develop, and the enterprise management efficiency has become increasingly prominent. This paper delves into the strategic importance of FSSC in augmenting corporate value, and examines the link between digital transformation and the formation of FSSC. The introduction of FSSC and its accompanying digital technology marks a new juncture for corporate reform. Based on RBV and DCV, this paper studies the strategic significance of FSSC to enhance corporate value, and deconstructs the relationship between digital transformation and the development process of financial shared service centers. Based on the time-varying DID, 335 listed companies were selected for a quasi-natural experiment. The results showed that: (1) financial shared service centers can significantly promote the improvement of corporate value. (2) Digital transformation can promote the establishment and development of financial sharing service centers, thus promoting the improvement of corporate value. (3) The effects of FSSC and digital transformation are characterized by heterogeneity. The worth of financial shared service centers for non-state-owned and manufacturing companies is substantial. Digital transformation has a noteworthy positive moderating effect on them but has no considerable moderating effect on state-owned and non-manufacturing companies. The government ought to bolster policy direction, keep up the digital transformation of businesses, and aid them in achieving rapid financial transformation; senior executives should remain cognizant of their strategic position and strive to execute a satisfactory job of both internal and external coordination, as the research findings suggest.

Polyrate 2023: A computer program for the calculation of chemical reaction rates for polyatomics. New version announcement

Polyrate 2023: A computer program for the calculation of chemical reaction rates for polyatomics. New version announcement

CO2 Capture by Diamines in Dry and Humid Conditions: A Theoretical Approach.

This work is a mechanistic study of the CO2 reaction with diamines under both dry and wet conditions. All protic α,ω-diamines R1H1N1-(CH2)n-N2H2R2, with n = 1-5 and R1 and R2 = H and/or CH3, were investigated. Depending on the nature of the diamine, the reaction was found to follow one of two concerted asynchronous reaction mechanisms with a zwitterion hidden intermediate. Both mechanisms involved two processes. The first process consisted of a nucleophilic attack of the nitrogen N1 of the first amine group on the carbon of CO2, accompanied by the transfer of a hydrogen atom H1 from N1 to the nitrogen N2 of the second amine group, leading to the formation of a carbamate zwitterion. The subsequent process corresponds to the transfer of a hydrogen atom H2 from the second amine group N2 to an oxygen atom of CO2, thus ending the reaction by the formation of carbamic acid. The structure of the zwitterion hidden intermediate was determined using the reactive internal reaction coordinates (RIRC), a reaction pathway visualization tool, consisting of a 3D representation of the potential energy versus the internuclear distances N2-H1 and N2-H2, which correspond to the bond being formed and the bond being broken, respectively. The life span of the transitory species, i.e., the zwitterion, was found to depend on the nature of the second amine group. For primary amines, the life span of the zwitterion was "short", whereas for secondary amines, it was "long". The corresponding mechanisms were termed the "early" and "late" asynchronous mechanism, respectively. Regardless of the mechanism, the activation barriers were found to decrease with the length of the carbon chain linking the two amine groups, with an asymptotic behavior from n = 4. Involvement of a water molecule generates a significant catalytic effect for diamines with short carbon chains (n < 4), whereas for longer chain diamines, water has a slightly adverse effect.

Experimental and theoretical study of the cytosine tautomerism through excited states.

The irradiation of water solution of cytosine with UV light (λmax = 254nm) shows oxo-hydroxy tautomerism with a rate constant of 6.297 × 10-3min-1. The order of the reaction implies a tautomeric conversion. After removing the UV light source, we observed a dark reaction with a rate constant of 1.473 × 10-3min-1 which leads to a restoration of the initial tautomer as before the irradiation. The mechanism of oxo-hydroxy tautomerism of cytosine in water solution was studied in the excited state. It was found that the transformations occur along the 1πσ* excited-state reaction paths which link the Franck-Condon geometries of the tautomers and the conical intersections S0/S1 connected with the H-detachment processes of the corresponding bonds. Furthermore, we established that the conical intersections S0/S1 are also mutually accessible along the 1πσ* excited-state reaction paths. The ground-state equilibrium geometries were optimized at the B3LYP/aug-cc-pVDZ level of theory in water environment according to PCM as well as at the CC2/aug-cc-pVDZ level in the gas phase. The TD B3LYP and CC2 methods were applied for the study of the excited states. The tautomerization mechanisms were studied with the use of the linear interpolation in internal coordinates approach using the optimized geometries of tautomers minima and conical intersections S0/S1 at the CASSCF(6,6)/6-31G* level. All calculations were performed with the GAUSSIAN 16 commercial software.

Vibrational characterization of active drug to the treatment of chagas disease, benznidazole by using force fields and internal coordinates

Two experimental structures of benznidazole active drug used to the treatment of Chagas disease have been structurally characterized and its vibrational spectra completely assigned combining B3LYP/6-311++G** calculations with the experimental FT-IR and FT-Raman spectra and the SQMFF methodology. The most stable conformer of benznidazole found in the study of the potential energy surface is in agreement with that experimentally observed by X-ray diffraction at room temperature while the other one was observed with the heating up to 195 ºC. Both differs in the positions of CH2 groups of acetamide fragment. Their structural properties in gas phase and ethanol solution were computed by using natural bond orbital (NBO), atoms in molecules (AIM), Merz-Kollman (MK) charges, molecular electrostatic potentials (MEP) and frontier orbitals calculations by using the hybrid B3LYP method and the 6-31G* and 6-311++G** basis sets. Additional WB97XD/6-311++G** calculations show that the energy values optimized for the most stable species in both media present lower values than the obtained with the B3LYP/6-31G* method. The vibrational assignments for those two conformers in both media were obtained from their corresponding harmonic force fields together with the scaled force constants.

Health system governance assessment in protracted crisis settings: Northwest Syria

BackgroundSince the withdrawal of government forces from Northwest Syria due to the conflict, several national initiatives have aimed to create alternative governance approaches to replace the central governmental system. One of the recent initiatives was the formulation of so-called ‘Central Bodies’ as institutional governance structures responsible for thematic planning and service provision; for example, the referral unit is responsible for planning and delivering medical referral services. However, the governance and administrative rules of procedures of these bodies could be immature or unsystematic. Assessing the governance of this approach cannot be condoned, especially with the urgent need for a methodical approach to strategic planning, achieving strategic humanitarian objectives, and efficiently utilizing available resources. Multiple governance assessment frameworks have been developed. However, none were created to be applied in protracted humanitarian settings. This research aims to assess the extent to which the existing health governance structure (central bodies) was capable of performing the governance functions in the absence of a legitimate government in Northwest Syria.Methods and materialsA governance assessment framework was adopted after an extensive literature review and group discussions. Four principles for the governance assessment framework were identified; legitimacy, accountability and transparency, effectiveness and efficiency, and strategic vision. Focus Group Discussions were held to assess the levels of the selected principles on the governance thermometer scale. Qualitative and quantitative data were analyzed using NVivo 12 and SPSS 22 software programs, respectively.ResultsThe level of the four principles on the governance thermometer scale was between the lowest and middle quintiles; ‘very poor or inactive’ and ‘fair and requires improvement’, respectively. The results indicate that the governance approach of Central Bodies in NWS is underdeveloped and summons comprehensive systematic development. The poor internal mechanisms, poor planning and coordination, and the absence of strategic vision were among the most frequent challenges to developing the approach.ConclusionHumanitarian actors and donors should pay more attention to health governance approaches and tools in protracted crises. The central bodies must improve coordination with the stakeholders and, most importantly, strategic planning. Establishing or utilizing an independent planning committee, with financial and administrative independence, is crucial to maintain and improving contextual governance mechanisms in Northwest Syria.

Identifying the Internal Coupling Coordination Relationship of Forest Ecological Security and Its Spatial Influencing Factors

Forest ecological security is an important guarantee for national security and the healthy development of forestry. Existing research has been limited to the comprehensive evaluation and obstruction factors of forest ecological security, and this study innovatively analyzes internal coordination of forest ecological security and its spatial influencing factors in order to enhance the internal coordination of the forest ecosystem and promote the coordinated improvement of regional forest ecological security. Firstly, the forest ecological security in China from 2006 to 2020 was evaluated. On this basis, the coupling coordination degree of forest ecological security (FESD) was calculated, and its influencing factors and spatial spillover effects were analyzed using the spatial econometric model. The results show that: (1) most of China’s provincial forest ecological security is at a critical and relatively safe level, and shows a trend of gradual improvement; (2) FESD in 25 provinces, represented by Guangxi, is in the acceptable range and is constantly improving; and (3) annual mean temperature, urbanization rate, completed forestry investment, and forest pest control have been positive influences on FESD. Forest population density, per capita GDP, and investment in environmental governance have significant negative influences. In addition, completed forestry investment, annual mean temperature, urbanization rate, forest population density, and forest pest control have significant spillover effects on FESD. Therefore, in the process of forest ecological management, it is necessary to further strengthen investments in forestry and pest control, and to pay more attention to the interaction between regions.

The role of network structure in integrated water management: a case study of collaboration and influence for adopting nature-based solutions

IntroductionIntegrated water management (IWM) involves a range of policies, actions, and organizational processes that go beyond traditional hydrology to consider multifaceted aspects of complex water resource systems. Due to its transdisciplinary nature, IWM comprises input from diverse stakeholders, each with unique perceptions, values, and experiences. However, stakeholders from differing backgrounds may disagree on best practices and collective paths forward. As such, successful IWM must address key governance principles (e.g., information flow, collective decision-making, and power relations) across social and institutional scales. Here, we sought to demonstrate how network structure impacts shared decision-making within IWM.MethodsWe explored a case study in Houston, Texas, USA, where decision-making stakeholders from various sectors and levels of governance engaged in a participatory modeling workshop to improve adoption of nature-based solutions (NBS) through IWM. The stakeholders used fuzzy cognitive mapping (FCM) to define an IWM model comprising multifaceted elements and their interrelationships, which influenced the adoption of NBS in Houston. We applied grounded theory and inductive reasoning to categorize tacit belief schemas regarding how stakeholders viewed themselves within the management system. We then used FCM-based modeling to explore how unique NBS policies would translate into more (or less) NBS adoption. Finally, we calculated specific network metrics (e.g., density, hierarchy, and centrality indices) to better understand the structure of human-water relations embedded within the IWM model. We compared the tacit assumptions about stakeholder roles in IWM against the quantitative degrees of influence and collectivism embedded within the stakeholder-defined model.Results and discussionOur findings revealed a mismatch between stakeholders' external belief statements about IWM and their internal assumptions through cognitive mapping and participatory modeling. The case study network was characterized by a limited degree of internal coordination (low density index), high democratic potential (low hierarchy index), and high-efficiency management opportunities (high centrality index), which transcended across socio-institutional scales. These findings contrasted with several of the belief schemas described by stakeholders during the group workshop. We describe how ongoing partnership with the stakeholders resulted in an opportunity for adaptive learning, where the NBS planning paradigm began to shift toward trans-scale collaboration aimed at high-leverage management opportunities. We emphasize how network analytics allowed us to better understand the extent to which key governance principles drove the behavior of the IWM model, which we leveraged to form deeper stakeholder partnerships by identifying hidden opportunities for governance transformation.

UPAYA PENINGKATAN MOTIVASI KERJA SATUAN POLISI PAMONG PRAJA KABUPATEN TEMANGGUNG

This study aims to increase the work motivation of personnels of the Civil Service Police Unit in Temanggung Regency. The research was carried out starting in October 2022. This type of research is descriptive qualitative. Collection of interview and observation data. Interactive Model of Analysis. The results of the study: 1) The work motivation of members of the Civil Service Police Unit in Temanggung Regency is not optimal due to budget constraints, discipline has not been carried out optimally, awareness of Satpol PP personnels in carrying out their duties is still lacking, lack of facilities and infrastructure, communication has not gone as it should. 2) Obstacles faced related to work motivation, namely: members' skills in carrying out tasks are not yet good, lack of understanding of Satpol PP personnels in carrying out tasks according to SOP, division of tasks that are not in accordance with the main tasks of personnels and compensation that does not meet personnels' expectations. 3) Efforts to increase work motivation: active coordination between agencies and the legislature (DPRD) to submit budgets for improving facilities and infrastructure, assistance from superiors in carrying out tasks and giving rewards to personnels who excel and regular training and improving internal coordination.

Site-Selective Ligand Bridging among Multiple Internal Coordination Sites of a Metallomacrocycle and Its Conformational Regulation.

Metallomacrocycles with internal coordination sites have a high potential to precisely control the positions of the guest ligands and the overall shape of the assemblies by utilizing the directionality and reversibility of the coordination bonds. However, when such coordinative hosts possess multiple coordination sites, it was difficult to control to which coordination sites the incoming guest ligands bind, because such systems often result in a random, uncontrolled mixture. The metallomacrocycle that we now report, a hexanuclear palladium complex of hexapap possessing six internal coordination sites, can take two different conformations depending on the guests. One is an Alternate conformation, in which six coordination sites of pap alternatively point to Up-Down-Up-Down-Up-Down. The other is a Twisted conformation, in which the coordination sites direct Up-Middle-Down-Up-Middle-Down. Interestingly, linear ditopic α,ω-diamines are captured in three distinct cross-linking modes, and regulations between the two macrocyclic conformations have been realized by the lengths of the diamines. Furthermore, the heteroleptic site-selective bridging of two kinds of diamines has been achieved. It has been demonstrated that a slight difference in the diamine lengths leads to a significant change in the structure and selection of the produced host-guest macrocyclic complexes.

Comparison of multifidelity machine learning models for potential energy surfaces.

Multifidelity modeling is a technique for fusing the information from two or more datasets into one model. It is particularly advantageous when one dataset contains few accurate results and the other contains many less accurate results. Within the context of modeling potential energy surfaces, the low-fidelity dataset can be made up of a large number of inexpensive energy computations that provide adequate coverage of the N-dimensional space spanned by the molecular internal coordinates. The high-fidelity dataset can provide fewer but more accurate electronic energies for the molecule in question. Here, we compare the performance of several neural network-based approaches to multifidelity modeling. We show that the four methods (dual, Δ-learning, weight transfer, and Meng-Karniadakis neural networks) outperform a traditional implementation of a neural network, given the same amount of training data. We also show that the Δ-learning approach is the most practical and tends to provide the most accurate model.

Tax‐efficient supply chain allocation in a competitive environment

AbstractMany regulations have been enacted to prevent the multinational firm's (MNF's) tax avoidance and cause the enforcement cost of incoming shifting. This paper investigates the impact of the enforcement cost on a firm's tax‐efficient supply chain allocation strategy, wherein the firm can either create a research and development (R&amp;D) center that innovates the intangible assets or create a distributor that acts as a marketing hub, in a low tax region to explore tax arbitrage. We show that when the firm engages in market competition and the impact of the enforcement cost is low, it prefers to create a distributor in the low tax region to align the benefits of tax saving and internal coordination. While if the impact of the enforcement cost is high, the firm prefers R&amp;D center in the low tax region that can effectively mitigate the enforcement cost and achieve tax saving. When the market competition becomes more intense, the firm becomes more likely to choose R&amp;D center in the low tax region to alleviate market competition. In this scenario, the social welfare is always higher when the firm allocates distributor in the low tax region. When an external supplier exists, the firm is still more likely to choose R&amp;D center in the low tax region to reduce the supplier's wholesale price. What's more, in the presence of external supplier, the social welfare can be higher under either allocation format.

Theoretical Investigation of the E/Z Photoisomerization Pathway in 1-(2-Pyrrolyl)-2-(2-thienyl)ethylene.

Molecular-level understanding of photochemistry in simple vinylene-linked systems such as ethylene and stilbene has been a major area of research. However, the effect of replacing the two benzene rings by five-membered heterocyclic rings, thiophene and pyrrole, is yet to be reported. In the present theoretical study, our aim is to illustrate photoinduced processes in a vinylene-linked thiophene-pyrrole system. Computational studies are carried out at the RI-MP2/RI-ADC(2)/cc-pVTZ level to explore different isomerization pathways. Minimum-energy conical intersection (MECI) structures are categorized into two types: closed-ring and twisted-pyramidalized structures. Relaxation through the former MECIs is accessible only from the cis isomers. However, the latter MECIs are inaccessible due to high energy barriers along the linear interpolation in internal coordinate paths.

Hierarchy in Law: Practical Approachh

Modern practical jurisprudence is faced with many difficulties caused by the inconsistency of the current legislation. The resolution of conflicts of norms of different legal force, collisions of general and special norms, temporal (temporary) collisions is an integral part of the law enforcer’s work. This problem is particularly topical in relation to the interference of legal norms of different legal force. A hierarchically arranged legal system presupposes internal coordination of legal acts. The classical principle of resolving conflicts between normative legal acts of different legal force is the rule of the priority of a norm of greater legal force. However, when Russia is concerned, the deceptive simplicity of this rule is complicated by the lack of a legal system of legal acts, as well as by the principle of federalism. The hierarchy under discussion is developed by the efforts of theoretical science. The article also discusses the problematic aspects of using the hierarchy of legal acts in case of their collision.

On brain criticality in the context of resonance

Biofields integrate several physiological levels temporally and spatially. Physiological coherence complements metabolic processes, which preserve animal cellular and physiological function. Coherent physiology involves internal biological system coordination and sensitivity to specific stimuli and signal frequencies. Current research shows that exogenous biologically and non-biologically generated energy entrains human physiological systems. Electrical and magnetic field measurements during physiological activity may occur from metabolic processes or unknown physiological actions. All living things resonate at similar or coherent frequencies; therefore, species will eventually share resonance. Resonance is a term closely related to awareness, interregional connections or disconnection in the brain, and the integratory function of the brain. It can describe synchrony, vibration, or harmony more broadly. The synchronized electrical cycles of the brain have similar resonance patterns. Resonance's significance in fostering integrated brain activity, awareness, awakeness and death are reviewed.

A multiscale approach to coupled nuclear and electronic dynamics. II. Exact and approximated evaluation of nonradiative transition rates.

This work follows a companion article, which will be referred to as Paper I [Campeggio et al., J. Chem. Phys. 158, 244104 (2023)] in which a quantum-stochastic Liouville equation for the description of the quantum-classical dynamics of a molecule in a dissipative bath has been formulated in curvilinear internal coordinates. In such an approach, the coordinates of the system are separated into three subsets: the quantum coordinates, the classical relevant nuclear degrees of freedom, and the classical irrelevant (bath) coordinates. The equation has been derived in natural internal coordinates, which are bond lengths, bond angles, and dihedral angles. The resulting equation needs to be parameterized. In particular, one needs to compute the potential energy surfaces, the friction tensor, and the rate constants for the nonradiative jumps among the quantum states. While standard methods exist for the calculation of energy and dissipative properties, an efficient evaluation of the transition rates needs to be developed. In this paper, an approximated treatment is introduced, which leads to a simple explicit formula with a single adjustable parameter. Such an approximated expression is compared with the exact calculation of transition rates obtained via molecular dynamics simulations. To make such a comparison possible, a simple sandbox system has been used, with two quantum states and a single internal coordinate (together with its conjugate momentum). Results show that the adjustable parameter, which is an effective decoherence time, can be parameterized from the effective relaxation times of the autocorrelation functions of the conjugated momenta of the relevant nuclear coordinates.