Unraveling the effect of reagent vibrational excitation on the scattering mechanism of the benchmark H + H → H + H hydrogen exchange reaction in the coupled 1E' ground electronic manifold.

The hydrogen exchange reaction, H + H → H + H, along with its isotopic variants, has been the cornerstone for the development of new and novel dynamical mechanisms of gas-phase bimolecular reactions since the 1930s. The dynamics of this reaction are theoretically investigated in this work to elucidate the effect of reagent vibrational excitation on differential cross sections (DCSs) in a nonadiabatic situation. The dynamical calculations are carried out using a time-dependent quantum mechanical method, both on the lower adiabatic potential energy surface and employing a two-state coupled diabatic theoretical model to explicitly include all the nonadiabatic couplings present in the 1E' ground electronic manifold of the H system.

Low temperature dynamics of H + HeH+→ H2+ + He reaction: On the importance of long-range interaction.

While the growing realization of the importance of long-range interactions is being demonstrated in cold and ultracold bimolecular collision experiments, their influence on one of the most critical ion-neutral reactions has been overlooked. Here, we address the non-Langevin abrupt decrease observed earlier in the low-energy integral cross-sections and rate coefficients of the astrochemically important H + HeH+→ H2+ + He reaction. We attribute this to the presence of artificial barriers on existing potential energy surfaces (PESs).

CNN-BLSTM based deep learning framework for eukaryotic kinome classification: An explainability based approach.

Classification of protein families from their sequences is an enduring task in Proteomics and related studies. Numerous deep-learning models have been moulded to tackle this challenge, but due to the black-box character, they still fall short in reliability. Here, we present a novel explainability pipeline that explains the pivotal decisions of the deep learning model on the classification of the Eukaryotic kinome.

Variational mode decomposition-based EEG analysis for the classification of disorders of consciousness.

Aberrant alterations in any of the two dimensions of consciousness, namely awareness and arousal, can lead to the emergence of disorders of consciousness (DOC). The development of DOC may arise from more severe or targeted lesions in the brain, resulting in widespread functional abnormalities. However, when it comes to classifying patients with disorders of consciousness, particularly utilizing resting-state electroencephalogram (EEG) signals through machine learning methods, several challenges surface.

Combined Quantum Mechanical and Quasi-Classical State-to-State Dynamical Study on the Isotopic Effect in H/D + LiH/LiD → H/HD/D + Li Reactions.

Coriolis-coupled quantum mechanical (QM-CC) and quasi-classical trajectory (QCT) calculations are carried out to investigate the dynamics of the H(D) + LiH( = 0, = 0) → H(HD) (', ') + Li reactions on the ground electronic state potential energy surface reported by Martinazzo et al. (Martinazzo et al., , , 11241).

Electronic nonadiabatic effects in the state-to-state dynamics of the H + H → H + H exchange reaction with a vibrationally excited reagent.

Out of the many major breakthroughs that the hydrogen-exchange reaction has led to, electronic nonadiabatic effects that are mainly due to the geometric phase has intrigued many. In this work we investigate such effects in the state-to-state dynamics of the H + H ( = 3, 4, = 0) → H (', ') + H reaction with a vibrationally excited reagent at energies corresponding to thermal conditions. The dynamical calculations are performed by a time-dependent quantum mechanical method both on the lower adiabatic potential energy surface (PES) and also using a two-states coupled diabatic theoretical model to explicitly include all the nonadiabatic couplings present in the 1' ground electronic manifold of the H system.

Quantum interference in the mechanism of H + LiH → H + Li reaction dynamics.

In this work, the detailed reaction mechanism of the astrochemically relevant exoergic and barrierless H + LiH → H + Li reaction is investigated by both time-dependent wave packet and quasi-classical trajectory (QCT) methods on the electronic ground state potential energy surface reported by Martinazzo [Martinazzo , , 2003, , 11241]. The interference terms due to the coherence between the partial waves are quantified. When plotted along the scattering angle they reveal interference of constructive or destructive nature.

Theoretical Study of the Energy Disposal Mechanism and the State-Resolved Quantum Dynamics of the H + LiH → H + Li Reaction.

Despite several studies in the literature, the detailed quantum state-to-state level mechanism of the astrophysically important exoergic barrierless H + LiH → H + Li reaction is yet to be understood. In this work, we have investigated the energy disposal mechanism of the reaction in terms of integral reaction cross section, product internal state distributions, differential cross section, and rate constant. Fully converged and Coriolis coupled quantum mechanical calculations based on a time-dependent wave packet method have been performed at the state-to-state level on the ab initio electronic ground state potential energy surface (PES) constructed by Martinazzo et al.

Effect of Reagent Vibration and Rotation on the State-to-State Dynamics of the Hydrogen Exchange Reaction, H + H → H + H.

State-to-state dynamics of the benchmark hydrogen exchange reaction H + H ( = 0-4, = 0-3) → H (', ') + H is investigated with the aid of the real wave packet approach of Gray and Balint-Kurti ( 1998, , 950-962) and electronic ground BKMP2 potential energy surface of Boothroyd ( 1996, , 7139-7152). Initial state-selected and product state-resolved reaction probabilities, integral cross section, and product diatom vibrational and rotational level populations at a few collision energies are reported to elucidate the energy disposal mechanism. State-specific thermal rate constants are also calculated and compared with the available literature results.