Theoretical investigation of the AΠ-XΣ, BΣ-XΣ, CΣ-XΣ, and EΠ-XΣ transitions of the CO molecule.

The spectrum of carbon monoxide is important for astrophysical media, such as planetary atmospheres, interstellar space, exoplanetary and stellar atmospheres; it also important in plasma physics, laser physics and combustion. Interpreting its spectral signature requires a deep and thorough understanding of its absorption and emission properties. A new accurate spectroscopic model for the ground and electronically-excited states of the CO molecule computed at the aug-cc-pV5Z CASSCF/MRCI+Q level is reported.

MARVEL Analysis of High-Resolution Rovibrational Spectra of OCO.

A large set of validated experimental transitions and empirical rovibrational energy levels are reported for the fifth most abundant carbon dioxide isotopologue, OCO (in a shorthand notation, 638). Validation of the transitions and determination of the empirical energy levels are based on a compiled and carefully checked dataset, collected from 35 literature sources, containing 12 348/7432 measured/unique lines in the wavenumber range of 578-9318 cm. The MARVEL (Measured Active Rotational-Vibrational Energy Levels) protocol, built upon the theory of spectroscopic networks, not only validates the vast majority of the measured transitions, but also yields 3975 empirical rovibrational energy levels, with uncertainty estimates compliant with the experimental uncertainties of the transitions.

Kinetically blocked self-assembly of colloidal strings with tunable interactions in magnetic fields.

Tunable self-assembly driven by external electric or magnetic fields is of significant interest in modern soft matter physics. While extensively studied in two-dimensional systems, it remains insufficiently explored in three-dimensional systems. In this study, we investigated the formation of vertical strings from an initial monolayer system of particles deposited on a horizontal substrate under the influence of an external magnetic field using experiments, computer simulations, and theoretical frameworks.

A time-independent, variational method for studying the photodissociation of triatomic molecules.

The photodissociation of molecules is becoming an increasingly important factor to consider in the evolution of exoplanets' atmospheres orbiting around UV-rich stars, as it leads to the enrichment of atmospheric complexity. A new method is developed for computing the rotationally and vibrationally resolved photodissociation spectrum of triatomic molecules. The time-independent Schrödinger equation is solved using the variational nuclear motion program EVEREST; a new code EXOCSMOOTH is employed to compute the cross-sections by applying Gaussian smoothing to a set of discrete transitions into the continuum.

An spectroscopic model of the molecular oxygen atmospheric and infrared bands.

We present a unified variational treatment of the magnetic dipole matrix elements, Einstein coefficients and line strength for general open-shell diatomic molecules in the general purpose diatomic code Duo. Building on previous work in which similar expressions for the electric quadrupole transitions were developed, we also present a complete spectroscopic model for the infrared, electric dipole-forbidden, spectrum of the O molecule. The model covers seven states, namely the X Σ-g, a Δ, b Σ+g, I Π, II Π, I Π and II Π states, for which 7 potential energy, 6 electronic angular momentum, 7 spin-orbit, and 14 quadrupole moment curves are calculated using ic-MRCI theory and an aug-cc-pV5Z basis set.

The influence of salt concentration on the dissolution of microbubbles in bulk aqueous electrolyte solutions.

We study microbubbles (MBs) in aqueous electrolyte solutions and show that increasing the salt concentration slows down the kinetics of MB dissolution. We modified the Epstein-Plesset theory and experimented with NaCl aqueous solutions to estimate the MB effective surface charge and to compare it with predictions from the modified Poisson-Boltzmann theory. Our results reveal a mechanism responsible for the change in the dissolution of MBs in aqueous electrolyte solutions, with implications for emerging fields ranging from physics of solutions to soft and biological matter.

Thermosensitive injectable fibrillar gels based on cellulose nanocrystals grafted with poly(N-isopropylacrylamide) as biocompatible brain implants.

Drug treatment of glioblastoma, the most aggressive and widespread form of brain cancer, is complicated due to the difficulty of penetration of chemotherapeutic drugs through the blood-brain barrier (BBB). Moreover, with surgical removal of tumors, in 90 % of cases they reappear near the original focus. To solve this problem, we propose to use hydrogel based on cellulose nanocrystals grafted with poly(N-isopropylacrylamide) (CNC-g-PNIPAM) as a promising material for filling postoperative cavities in the brain with the release of antitumor drugs.

Interpolating the radial distribution function in a two-dimensional fluid across a wide temperature range.

Calculations of pair correlations in fluids usually require resource-intensive simulations or integral equations, while existing simple approximations lack accuracy. Here, we show that the pair correlation function for monolayer fluid-like systems can be decomposed into correlation peaks defined using Voronoi cells. Being properly normalized, these peaks exhibit a universal form, weak temperature dependence, and resemble those of an ideal gas, except for the first peak.

Panpsychism and dualism in the science of consciousness.

A resurgence of panpsychism and dualism is a matter of ongoing debate in modern neuroscience. Although metaphysically hostile, panpsychism and dualism both persist in the science of consciousness because the former is proposed as a straightforward answer to the problem of integrating consciousness into the fabric of physical reality, whereas the latter proposes a simple solution to the problem of free will by endowing consciousness with causal power as a prerequisite for moral responsibility. I take the Integrated Information Theory (IIT) as a paradigmatic exemplar of a theory of consciousness (ToC) that makes its commitments to panpsychism and dualism within a unified framework.

Tunable colloidal spinners: Active chirality and hydrodynamic interactions governed by rotating external electric fields.

The rotational dynamics of microparticles in liquids have a wide range of applications, including chemical microreactors, biotechnologies, microfluidic devices, tunable heat and mass transfer, and fundamental understanding of chiral active soft matter which refers to systems composed of particles that exhibit a handedness in their rotation, breaking mirror symmetry at the microscopic level. Here, we report on the study of two effects in colloids in rotating electric fields: (i) the rotation of individual colloidal particles in rotating electric field and related to that (ii) precession of pairs of particles. We show that the mechanism responsible for the rotation of individual particles is related to the time lag between the external field applied to the particle and the particle polarization.

Nightside clouds and disequilibrium chemistry on the hot Jupiter WASP-43b.

Hot Jupiters are among the best-studied exoplanets, but it is still poorly understood how their chemical composition and cloud properties vary with longitude. Theoretical models predict that clouds may condense on the nightside and that molecular abundances can be driven out of equilibrium by zonal winds. Here we report a phase-resolved emission spectrum of the hot Jupiter WASP-43b measured from 5 μm to 12 μm with the JWST's Mid-Infrared Instrument.

MARVEL analysis of high-resolution rovibrational spectra of OCO.

Empirical rovibrational energy levels are presented for the third most abundant, asymmetric carbon dioxide isotopologue, OCO, based on a compiled dataset of experimental rovibrational transitions collected from the literature. The 52 literature sources utilized provide 19,438 measured lines with unique assignments in the wavenumber range of 2-12,676 cm. The MARVEL (Measured Active Rotational-Vibrational Energy Levels) protocol, which is built upon the theory of spectroscopic networks, validates the great majority of these transitions and outputs 8786 empirical rovibrational energy levels with an uncertainty estimation based on the experimental uncertainties of the transitions.

Machine learning approach for recognition and morphological analysis of isolated astrocytes in phase contrast microscopy.

Astrocytes are glycolytically active cells in the central nervous system playing a crucial role in various brain processes from homeostasis to neurotransmission. Astrocytes possess a complex branched morphology, frequently examined by fluorescent microscopy. However, staining and fixation may impact the properties of astrocytes, thereby affecting the accuracy of the experimental data of astrocytes dynamics and morphology.

Influence of anomalous agents on the dynamics of an active system.

Swarming behavior in systems of self-propelled particles, whether biological or artificial, has received increased attention in recent years. Here, we show that even a small number of particles with anomalous behavior can change dramatically collective dynamics of the swarming system and can impose unusual behavior and transitions between dynamic states. Our results pave the way to practical approaches and concepts of multiagent dynamics in groups of flocking animals: birds, insects, and fish, i.

Predissociation dynamics of the hydroxyl radical (OH) based on a five-state spectroscopic model.

Multi-reference configuration interaction potential energy curves (PECs) and spin-orbit couplings for the X 2Π, A 2Σ+, 1 2Σ-, 1 4Σ-, and 1 4Π states of OH are computed and refined against empirical energy levels and transitions to produce a spectroscopic model. Predissociation lifetimes are determined by discretizing continuum states in the variational method nuclear motion calculation by restricting the calculation to a finite range of internuclear separations. Varying this range gives a series of avoided crossings between quasi-bound states associated with the A 2Σ+ and continuum states, from which predissociation lifetimes are extracted.

Current progress and challenges in the development of brain tissue models: How to grow up the changeable brain in vitro?

In vitro modeling of brain tissue is a promising but not yet resolved problem in modern neurobiology and neuropharmacology. Complexity of the brain structure and diversity of cell-to-cell communication in (patho)physiological conditions make this task almost unachievable. However, establishment of novel in vitro brain models would ultimately lead to better understanding of development-associated or experience-driven brain plasticity, designing efficient approaches to restore aberrant brain functioning.

The infrared absorption spectrum of radioactive water isotopologue HO.

A room temperature line list for the HO radioactive isotopologue of the water molecule is computed using the variational nuclear-motion DVR3D program suite and an empirical high-precision potential energy function. The line list consists of rotation-vibrational energies and Einstein-A coefficients, covering a wide spectral range from 0 to 25000 cm and the total angular momenta J up to 30. Estimates of air-broadening coefficients are provided.

Sulfur dioxide in the mid-infrared transmission spectrum of WASP-39b.

The recent inference of sulfur dioxide (SO) in the atmosphere of the hot (approximately 1,100 K), Saturn-mass exoplanet WASP-39b from near-infrared JWST observations suggests that photochemistry is a key process in high-temperature exoplanet atmospheres. This is because of the low (<1 ppb) abundance of SO under thermochemical equilibrium compared with that produced from the photochemistry of HO and HS (1-10 ppm). However, the SO inference was made from a single, small molecular feature in the transmission spectrum of WASP-39b at 4.

MARVEL analysis of high-resolution rovibrational spectra of C O .

A set of empirical rovibrational energy levels, obtained through the MARVEL (measured active rotational-vibrational energy levels) procedure, is presented for the C O isotopologue of carbon dioxide. This procedure begins with the collection and analysis of experimental rovibrational transitions from the literature, allowing for a comprehensive review of the literature on the high-resolution spectroscopy of C O , which is also presented. A total of 60 sources out of more than 750 checked provided 14,101 uniquely measured and assigned rovibrational transitions in the wavenumber range of 579-13,735 cm .

Numerical Equivalence of Diabatic and Adiabatic Representations in Diatomic Molecules.

The (time-independent) Schrödinger equation for atomistic systems is solved by using the adiabatic potential energy curves (PECs) and the associated adiabatic approximation. In cases where interactions between electronic states become important, the associated nonadiabatic effects are taken into account via derivative couplings (DDRs), also known as nonadiabatic couplings (NACs). For diatomic molecules, the corresponding PECs in the adiabatic representation are characterized by avoided crossings.

A hyperfine-resolved spectroscopic model for vanadium monoxide (VO).

Vanadium monoxide ( V O) is believed to play an important role in the atmospheres of hot-Jupiters, but high-resolution studies have so far failed to detect it, at least in part because of the inaccuracy of available lists. It is likely that the large hyperfine splittings in the spectra of VO, arising from the large nuclear spin of the V atom, has contributed to the non-detections with the current hyperfine-unresolved VOMYT line list. To aid in the production of a new line list, a fully hyperfine-resolved spectroscopic model has been constructed which includes 15 low-lying electronic states (6 quartets and 9 doublets) of VO with the inclusion of hyperfine couplings based on use of the new, hyperfine-resolved version of the diatomic variational nuclear motion programme Duo.

Correction to: A systematic approach to brain dynamics: cognitive evolution theory of consciousness.

[This corrects the article DOI: 10.1007/s11571-022-09863-6.].

A systematic approach to brain dynamics: cognitive evolution theory of consciousness.

The brain integrates volition, cognition, and consciousness seamlessly over three hierarchical (scale-dependent) levels of neural activity for their emergence: a causal or 'hard' level, a computational (unconscious) or 'soft' level, and a phenomenal (conscious) or 'psyche' level respectively. The cognitive evolution theory (CET) is based on three general prerequisites: physicalism, dynamism, and emergentism, which entail five consequences about the nature of consciousness: discreteness, passivity, uniqueness, integrity, and graduation. CET starts from the assumption that brains should have primarily evolved as volitional subsystems of organisms, not as prediction machines.

Inertia changes evolution of motility-induced phase separation in active matter across particle activity.

The effects of inertia in active matter and motility-induced phase separation (MIPS) have attracted growing interest but still remain poorly studied. We studied MIPS behavior in the Langevin dynamics across a broad range of particle activity and damping rate values with molecular dynamic simulations. Here we show that the MIPS stability region across particle activity values consists of several domains separated by discontinuous or sharp changes in susceptibility of mean kinetic energy.

Is information the other face of causation in biological systems?

Is information the other face of causation? This issue cannot be clarified without discussing how these both are related to physical laws, logic, computation, networks, bio-signaling, and the mind-body problem. The relation between information and causation is also intrinsically linked to many other concepts in complex systems theory such as emergence, self-organization, synergy, criticality, and hierarchy, which in turn involve various notions such as observer-dependence, dimensionality reduction, and especially downward causation. A canonical example proposed for downward causation is the collective behavior of the whole system at a macroscale that may affect the behavior of each its member at a microscale.