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Cancer therapy is facing increasingly significant challenges, marked by a wide range of techniques and research efforts centered around somatic mutations, precision oncology, and the vast amount of big data. Despite this abundance of information, the quest to cure cancer often seems more elusive, with the "war on cancer" yet to deliver a definitive victory. A particularly pressing issue is the development of tumor treatment resistance, highlighting the urgent need for innovative approaches. Evolutionary, Quantum Biology and System Biology offer a promising framework for advancing experimental cancer research. By integrating theoretical studies, translational methods, and flexible multidisciplinary clinical research, there's potential to enhance current treatment strategies and improve outcomes for cancer patients. Establishing stronger links between evolutionary, quantum, entropy and chaos principles and oncology could lead to more effective treatments that leverage an understanding of the tumor's evolutionary dynamics, paving the way for novel methods to control and mitigate cancer. Achieving these objectives necessitates a commitment to multidisciplinary and interprofessional collaboration at the heart of both research and clinical endeavors in oncology. This entails dismantling silos between disciplines, encouraging open communication and data sharing, and integrating diverse viewpoints and expertise from the outset of research projects. Being receptive to new scientific discoveries and responsive to how patients react to treatments is also crucial. Such strategies are key to keeping the field of oncology at the forefront of effective cancer management, ensuring patients receive the most personalized and effective care. Ultimately, this approach aims to push the boundaries of cancer understanding, treating it as a manageable chronic condition, aiming to extend life expectancy and enhance patient quality of life.

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Supramolecular contacts responsible for chemical interaction of cucurbit[7]uril (CB[7]) macrocycle on a Tolyl-Viologen-Phenylene-Imidazole (T-VPI) molecular thread, at acid pH (T-VPI-H+) or after Ag+ cation addition (T-VPI-Ag+), are analytically addressed in a computational framework combining Quantum Theory of Atoms in Molecules (QTAIM) with Density Functional Theory (DFT). In this respect, the crystallographic structure (CCDC number 2217466) is taken as reference condition for addressing the nature of the chemical interactions driving the shuttling of the CB[7] between T and P stations recently observed in dilute water solutions. Beside the host(CB[7]) vs guest(T-VPI-H+ or T-VPI-Ag+) complexation, the coordination sphere of the Ag+ cation is also investigated by means of local electronic energy density - H(r) - descriptors. The derived non-covalent interaction patterns are found to support diagnostic 1H NMR signals used for detecting the mutual position of the CB[7] along the axle. This work highlights the potentialities of a QTAIM based approach in the characterization of supramolecular and metal-complexation effects in molecular aggregates such as not-interlocked synthetic molecular shuttles.

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Quantum information theory provides a powerful toolbox of descriptors that characterize many-electron systems based on quantum information patterns between open quantum systems. Despite the wealth of insights gained in the con- densed matter community, the use of these descriptors to study interactions between atoms in a molecule remains limited. In this study, we develop a quantum information framework for molecules that characterizes the quantum in- formation patterns between quantum atoms as defined in the Quantum Theory of Atoms in Molecules. We show that quantum information analyses capture key properties of quantum atoms and how they interact with their molec- ular environment. Additionally, we show that the presence of bond critical points can remain invariant despite large changes in the quantum information patterns between the quantum atoms. Our findings indicate that quantum infor- mation theory can shed a new light on molecular electronic structure.

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The 1-acyl thiourea family [R1C(O)NHC(S)NR2R3] exhibits the flexibility to incorporate a wide variety of substituents into their structure. The structural attributes of these compounds are intricately tied to the type and extent of substitution. In the case of 3-mono-substituted thioureas (R2 = H), the conformational behavior is predominantly shaped by the presence of an intramolecular N-H···O=C hydrogen bond. This study delves into the structural consequences stemming from the inclusion of substituents possessing hydrogen-donor capabilities within four novel 1-acyl-3-mono-substituted thiourea derivatives. A comprehensive suite of analytical techniques, encompassing FTIR, Raman spectroscopy, multinuclear (1H and 13C) NMR spectroscopy, single-crystal X-ray diffraction, and supported by computational methods, notably NBO (Natural Bond Orbital) population analysis, Hirshfeld analysis, and QTAIM (Quantum Theory of Atoms in Molecules), was harnessed to scrutinize and characterize these compounds. In the crystalline state, these compounds exhibit an intricate interplay of intermolecular interactions, prominently featuring an expansive network of hydrogen bonds between the hydroxy (-OH) groups and the carbonyl and thiocarbonyl bonds within the 1-acyl thiourea fragment. Notably, the topological analysis underscores significant distinctions in the properties of the acyl thiourea fragment and the intramolecular >C=O···H-N bond when transitioning from the isolated molecule to the crystalline environment.

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Traditional electronics rely on charge currents for controlling and transmitting information, resulting in energy dissipation due to electron scattering. Over the last decade, magnons, quanta of spin waves, have emerged as a promising alternative. This perspective article provides a brief review of experimental and theoretical studies on quantum and hybrid magnonics resulting from the interaction of magnons with other quasiparticles in the GHz frequency range, offering insights into the development of functional magnonic devices. In this process, we discuss recent advancements in the quantum theory of magnons and their coupling with various types of qubits in nanoscale ferromagnets, antiferromagnets, synthetic antiferromagnets, and magnetic bulk systems. Additionally, we explore potential technological platforms that enable new functionalities in magnonics, concluding with future directions and emerging phenomena in this burgeoning field.

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What guarantees the "peaceful coexistence" of quantum nonlocality and special relativity? The tension arises because entanglement leads to locally inexplicable correlations between distant events that have no absolute temporal order in relativistic spacetime. This paper identifies a relativistic consistency condition that is weaker than Bell locality but stronger than the no-signaling condition meant to exclude superluminal communication. While justifications for the no-signaling condition often rely on anthropocentric arguments, relativistic consistency is simply the requirement that joint outcome distributions for spacelike separated measurements (or measurement-like processes) must be independent of their temporal order. This is necessary to obtain consistent statistical predictions across different Lorentz frames. We first consider ideal quantum measurements, derive the relevant consistency condition on the level of probability distributions, and show that it implies no-signaling (but not vice versa). We then extend the results to general quantum operations and derive corresponding operator conditions. This will allow us to clarify the relationships between relativistic consistency, no-signaling, and local commutativity. We argue that relativistic consistency is the basic physical principle that ensures the compatibility of quantum statistics and relativistic spacetime structure, while no-signaling and local commutativity can be justified on this basis.

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This study explores the pharmacological potential of chalcones through a multidisciplinary approach, including synthesis, quantum theory, molecular electrostatics, and density functional theory (DFT) calculations. The synthesized compound, analyzed via single crystal X-ray diffraction, crystallized in the triclinic system (space group P-1) with C-H⋯O interactions stabilizing its structure. Hirshfeld surface analysis confirms these interactions, with H-H contacts dominating (45.1 %). Molecular electrostatics analysis reveals charge distribution, and a 3.10 eV HOMO-LUMO energy gap indicates bioactivity. Molecular docking identifies the compound (3a) showed a maximum Gscore of HTNF-α (-9.81 kcal/mol); Tubulin (-7.96 kcal/mol); COX2 (-7.88 kcal/mol), EGFR (-6.72 kcal/mol), and VEGFR1(-2.50 kcal/mol). Where compound (3c) showed maximum binding at the putative binding site with dock scores for VEGFR2 (-9.24 kcal/mol). This research not only advances molecular science but also holds promise for diverse applications, including drug design. The significance of this study lies in its comprehensive exploration of the pharmacological potential of chalcones using a multidisciplinary approach. Through the integration of synthesis, quantum theory, molecular electrostatics, and density functional theory (DFT) calculations, we have extensively explored the structural and biochemical characteristics of these compounds. This investigation has revealed valuable insights that have the potential to lead to significant advancements in the fields of molecular science and drug design. Moreover, the molecular docking studies shed light on the compound's interaction with various biological targets. The significant binding affinities observed for these targets underscore the potential therapeutic relevance of the synthesized compound in diverse disease conditions.

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In this proof-of-concept paper, we show how exchange-correlation effects can be simply recovered for interatomic energies within the interacting quantum atoms decomposition when local, gradient generalized, or meta-gradient generalized approximations are used in density functional theory (DFT) calculations. We also demonstrate how inhomogeneity and non-local effects can be introduced even from a pure local scheme, without resorting to any orbital information. Finally, we provide numerical evidence on a database of selected energetic molecules that this decomposition scheme can be efficiently used to build accurate models for the prediction of molecular energies from an initial "cheap" DFT calculation.

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Using a 'reformulation of Bell's theorem', Waegell and McQueen, (2020) argue that any local theory which does not involve retro-causation or fine-tuning must be a many-worlds theory. Moreover they argue that non-separable many-worlds theories whose ontology is given by the wavefunction involve superluminal causation, as opposed to separable many-worlds theories (e.g. Waegell, 2021; Deutsch and Hayden 2000). I put forward three claims. (A) I challenge their argument for relying on a non-trivial, unquestioned assumption about elements of reality which allows Healey's approach (Healey, 2017b) to evade their claim. In an attempt to respond to (A), Waegell and McQueen may restrict their claim to theories which satisfy such an assumption, however, I also argue that (B) their argument fails to prove even the so weakened claim, as exemplified by theories that are both non-separable and local. Finally, (C) by arguing for the locality of the decoherence-based Everettian approach (Wallace, 2012) I refute Waegell and McQueen's claim that wavefunction-based ontologies, and more generally non-separable ontologies, involve superluminal causation. I close with some doubtful remarks about separable Everettian interpretations as compared to non-separable ones.

Asunto(s)

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Nanoclusters exhibit electronic, optical, and magnetic properties that differ significantly from those of extended and molecular systems with comparable stoichiometries. In this work, we examined the structural, energetic, and electronic characteristics of yttrium-doped boron clusters (YBn,  n =2-14) with robust wavefunction analysis tools. Special emphasis is placed on the elucidation of the potential aromatic character exhibited by the resultant molecules and how it can affect their chemical bonding and stability. Our results revealed that the YBn stability is governed by the maximization of the ionic Y-B interactions. This is evidenced from the lowest-energy conformations, which manifest as half-sandwich structures wherein the majority of boron atoms are bonded to yttrium. The stabilization of such chemical contacts comes at the expense of a notorious depletion of the Y local electron density, crystallizing in a considerable ionic character, close to Y2+ + Bn2-. Such a  charge transfer is coupled to the enhancement of the electron delocalization within the YBn lattice, resulting in quite remarkable local and global aromatic characters. Altogether, this study shows how the toolkit of real space chemical bonding descriptors can offer valuable insights into the structural and electronic properties,  of YBn clusters, contributing to a better understanding of their behavior.

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Identifying the main physicochemical properties accounting for the course of a reaction is of utmost importance to rationalize chemical syntheses. To this aim, the relative energy gradient (REG) method is an appealing approach because it is an unbiased and automatic process to extract the most relevant pieces of energy information. Initially formulated within the interacting quantum atoms (IQA) framework for a single reaction, here we extend the REG method to natural bond orbitals (NBO) analysis and to the case of two competitive processes. This development enables the determination of the driving forces of any chemical selectivity. We illustrate the extended REG method on the case study of ring opening in cyclobutenes, which is an important instance of the so-called torquoselectivity.

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Quantum thermodynamic process involves manipulating and controlling quantum states to extract energy or perform computational tasks with high efficiency. There is still no efficient general method to theoretically quantify the effect of the quantumness of coherence and entanglement in work extraction. In this work, we propose a thermodynamics speed to quantify the extracting work. We show that the coherence of quantum systems can speed up work extracting with respect to some cyclic evolution beyond all incoherent states. We further show the genuine entanglement of quantum systems may speed up work extracting beyond any bi-separable states. This provides a new thermodynamic method to witness entangled systems with physical quantities.

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Almost all phase-change memory materials (PCM) contain chalcogen atoms, and their chemical bonds have been denoted both as 'electron-deficient' [sometimes referred to as 'metavalent'] and 'electron-rich' ['hypervalent', multicentre]. The latter involve lone-pair electrons. We have performed calculations that can discriminate unambiguously between these two classes of bond and have shown that PCM have electron-rich, 3c-4e ('hypervalent') bonds. Plots of charge transferred between (ET) and shared with (ES) neighbouring atoms cannot on their own distinguish between 'metavalent' and 'hypervalent' bonds, both of which involve single-electron bonds. PCM do not exhibit 'metavalent' bonding and are not electron-deficient; the bonding is electron-rich of the 'hypervalent' or multicentre type.

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The current study comprehensively investigates the adsorption behavior of chromium (Cr(III)) in wastewater using Algerian kaolinite clay. The structural and textural properties of the kaolinite clay are extensively characterized through a range of analytical methods, including XRD, FTIR, SEM-EDS, XPS, laser granulometry, N2 adsorption isotherm, and TGA-DTA. The point of zero charge and zeta potential are also assessed. Chromium adsorption reached equilibrium within five minutes, achieving a maximum removal rate of 99% at pH 5. Adsorption equilibrium is modeled using the Langmuir, Freundlich, Temkin, Elovich, and Dubinin-Radushkevitch equations, with the Langmuir isotherm accurately describing the adsorption process and yielding a maximum adsorption capacity of 8.422 mg/g for Cr(III). Thermodynamic parameters suggest the spontaneous and endothermic nature of Cr(III) sorption, with an activation energy of 26.665 kJ/mol, indicating the importance of diffusion in the sorption process. Furthermore, advanced DFT computations, including COSMO-RS, molecular orbitals, IGM, RDG, and QTAIM analyses, are conducted to elucidate the nature of adsorption, revealing strong binding interactions between Cr(III) ions and the kaolinite surface. The integration of theoretical and experimental data not only enhances the understanding of Cr(III) removal using kaolinite but also demonstrates the effectiveness of this clay adsorbent for wastewater treatment. Furthermore, this study highlights the synergistic application of empirical research and computational modeling in elucidating complex adsorption processes.

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CONTEXT: A comparative study of the change in different properties of electronic and structural of the free 1H-indole-2,3-dione molecule and its complexes has been obtained. HOMA analysis was performed to investigate the effects of lithium sodium and potassium cations on the aromaticity of lithium sodium and potassium complexes of 1H-indole-2,3-dione. METHODS: Several 1H-indole-2,3-dione complexes with lithium, sodium, and potassium cations were optimized at the B3LYP/6-311G(d,p) level. The cation and π interaction has been investigated from different aspects, including interaction energy calculations, charge transfer values, and changes in the aromaticity of the ring upon complexation. The charge transfer and natural population analysis for the complexes were performed with the natural bond orbital (NBO) analysis. The properties of bond critical points in complexes were studied by applying the quantum theory of atoms in molecules (QTAIM). Finally, the aromaticity change of phenyl induced upon complex formation was evaluated by applying the harmonic oscillator model of aromaticity (HOMA). [Li-INa]+ and [[Li-INb]+ were optimized with the wB97XD function using a version of Grimme's D2 dispersion model, and the absorption energy was compared with the calculation made with the B3LYP functional.

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We theoretically propose a multiple-mode-coupling hybrid quantum system comprising two-mode-coupling nanomechanical carbon nanotube (CNT) resonators realized by a phase-dependent phonon-exchange interaction interacting with the same nitrogen-vacancy (NV) center in diamond. We investigate the coherent optical responses of the NV center under the condition of resonance and detuning. In particular, two-color electromagnetically induced transparency (EIT) can be achieved by controlling the system parameters and coupling regimes. Combining the spin-phonon interactions and phonon-phonon coupling with the modulation phase, the switching of one and two EIT windows has been demonstrated, which generates a light delay or advance. The slow-to-fast and fast-to-slow light transitions have been studied in different coupling regimes, and the switch between slow and fast light can be controlled periodically by tuning the modulation phase. The study can be applied to phonon-mediated optical information storage or information processing with spin qubits based on multiple-mode hybrid quantum systems.

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Aiming at the problem of insufficient security of image encryption technology, a secure image encryption algorithm using chaos-based block permutation and weighted bit planes chain diffusion is proposed, which is based on a variant structure of classical permutation-diffusion. During the permutation phase, the encryption operations of dividing an image into sub-block, block scrambling, block rotation and block inversion, negative-positive transformation, color component shuffling are performed sequentially with chaotic sequences of plaintext association. In the chain diffusion stage, different encryption strategies are adopted for the high and low 4-bit planes according to the weight of image information. Theoretical analyses and empirical results substantiate that the algorithm conforms to the cryptographic requirements of confusion, diffusion, and avalanche effects, while possessing excellent numerical statistical properties with a large cryptographic space. Therefore, the cryptanalysis-propelled security enhancement mechanism proposed in this paper effectively amplifies the aptitude of the algorithm to withstand cryptographic attacks.

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Two-ring intramolecular π-electron delocalization assisted dihydrogen bonds existing in (1Z,4Z)-1,4-dipentene-3-bora-1,5-diol and its symmetrically substituted derivatives have been analysed here since the MP2/6-311++G(d,p) calculations on these systems were performed. The influence of the coexistence of two intramolecular dihydrogen bonded rings in these molecular structures on properties of intramolecular dihydrogen bonds as well as on the π-electron delocalization within these rings was investigated. The comparison with corresponding structures of typical two-ring, so-called resonance-assisted, RAHB, systems was performed. The results of calculations show that such rings' coexistence leads to the weakening of dihydrogen bonds, similarly as for the typical two-ring RAHB systems. The Quantum Theory of ''Atoms in Molecules'' (QTAIM) was also applied here to get more details about the nature of dihydrogen bonds. Correlations between dihydrogen bond strength measures and other energetic, geometrical and topological parameters were also analysed. It was found that characteristics of bond critical points as well as of ring critical points are useful to estimate the strength of intramolecular dihydrogen bonds in two-ring dihydrogen bonded systems discussed here. The Natural Bond Orbital, NBO, approach parameters are also discussed as useful ones to describe properties of dihydrogen bonded systems.

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A pair of simulated left and right circularly polarized ultra-fast laser pulses of duration 20 femtoseconds that induce a mixture of excited states are applied to ethane. The response of the electron dynamics is investigated within the next generation quantum theory of atoms in molecules (NG-QTAIM) using third-generation eigenvector-trajectories which are introduced in this work. This enables an analysis of the mechanical and chiral properties of the electron dynamics of ethane without needing to subject the C-C bond to external torsions as was the case for second-generation eigenvector-trajectories. The mechanical properties, in particular, the bond-flexing and bond-torsion were found to increase depending on the plane of the applied laser pulses. The bond-flexing and bond-torsion, depending on the plane of polarization, increases or decreases after the laser pulses are switched off. This is explainable in terms of directionally-dependent effects of the long-lasting superpositions of excited states. The chiral properties correspond to the ethane molecule being classified as formally achiral consistent with previous NG-QTAIM investigations. Future planned investigations using ultra-fast circularly polarized lasers are briefly discussed.

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Prediction of catalytic reaction efficiency is one of the most intriguing and challenging applications of machine learning (ML) algorithms in chemistry. In this study, we demonstrated a strategy for utilizing ML protocols applied to Quantum Theory of Atoms In Molecules (QTAIM) parameters to predict the ability of the A17 L47K catalytic antibody to covalently capture organophosphate pesticides. We found that the novel "composite" DFT functional B97-3c could be effectively employed for fast and accurate initial geometry optimization, aligning well with the input dataset creation. QTAIM descriptors proved to be well-established in describing the examined dataset using density-based and hierarchical clustering algorithms. The obtained clusters exhibited correlations with the chemical classes of the input compounds. The precise physical interpretation of the QTAIM properties simplifies the explanation of feature impact for both supervised and unsupervised ML protocols. It also enables acceleration in the search for entries with desired properties within large databases. Furthermore, our findings indicated that Ridge Regression with Laplacian kernel and CatBoost Regressor algorithms demonstrated suitable performance in handling small datasets with non-trivial dependencies. They were able to predict the actual reaction barrier values with a high level of accuracy. Additionally, the CatBoost Classifier proved reliable in discriminating between "active" and "inactive" compounds.