Themed collection Structure and dynamics of chemical systems: Honouring N. Sathyamurthy’s 75th birthday

This review discusses controlling magnetism with molecular spin states using light, which can have a wide range of applications in spintronics, information technology, data storage, and quantum computations.

Spin-state crossovers facilitate lower-energy paths, and intermediates show stronger ethylene binding in low-spin states.

pHD24 peptides have an aggregation propensity at lower pH, which led to macromolecular-sized pore formation compared to neutral pH.

2,2,3,3,4,4,5,5-Octafluorocyclopentanol compounds are released from industrial locations and react with atmospheric oxidants.

The rational control of the optoelectronic and nonlinear optical (NLO) properties of higher diamondoids (HDs) is the focus of the present study, which remains challenging.

A route to the production of ultracold Sr₂OH molecules combines interactions, collisions, and STIRAP, creating a strongly polar asymmetric-top species promising for precision measurements.

Using post-Hartree–Fock methods and the time-dependent DFT approach, we investigated the electronic states of both cis- and trans-HCOOH⁺ cations and the electronic ground state of the neutral HCOOH species revealing complex vibronic couplings.

Quasi-molecule theory and ‘tiles’ embedded on the parent molecules is used to investigate whether calcium hexa-carbides can attain linearity irrespective of their size.

The importance of intermolecular –CC–H⋯X–C (X = F, O, N) hydrogen bonds has been established using database analysis using CSD search, gas phase computations, and topological analysis. Such interactions have potential applications in crystal engineering.

Decoding ultrafast photoinduced electron transfer landscape in aminostilbene–nitromethane systems reveals intrinsic electron transfer rates competing with solvation and structural relaxation, probed via time-resolved spectroscopic studies.

Monte Carlo simulation-based prediction of Henry's law constants of CO₂ and CH₄ in levulinic acid are predicted at 313.15 K and 101.325 kPa.

Upon getting adsorbed on hexagonal single-layered boron nitride flakes, OLi₄, NLi₅ and CLi₆ metal clusters exhibit anomalous diffusion.

Chemical dynamics of association and ensuing dissociation of C₆H₆ and C₆F₆ is studied in a 1000 N₂ bath at two densities. Reaction rates vary by varying bath density due to the change in the impact parameter, energy transfer, and cage effect.

Zero-point corrected barrier reduction under 2D confinement enables ground-state reactivity to reach levels comparable to that of vibrationally excited H₂O on bare Pt(111), with graphene showing the strongest effect.

A machine learning tool using an ensemble of neural networks is proposed to predict cross sections of rotational transitions in H₂O + H₂O collisions. Bottom right image courtesy of NASA/JPL-Caltech/UMD.

Chlorosomal light harvesting systems arise from pigment self assembly into ordered chlorin nanotubes, where peripheral substituents define the monomer puzzle piece and thereby determine fit and packing within the aggregate.

Vibrational energy dynamics and the energy landscape of GLP-1R, a class B GPCR, are computed and analyzed. Important features that control energy flow in GLP-1R are identified and compared with those of a class A GPCR.

Are supramolecular synthons stable as discrete units? Results from a series of salts of 4-(4-hydroxyphenylazo)benzoic acid and its derivatives with aminopyridines.

Optically trapped nanoparticle in a active viscoelastic medium.

Ring-polymer molecular dynamics rate coefficients for MnO⁺ + H₂ reaction on a Δ-machine learning potential energy surface are in reasonably good agreement with experiment, they also reveal moderate nuclear quantum effects.

Material property prediction through machine learning has emerged as a revolutionary approach for diminishing hardships in the design of optimal materials for practical applications.

C₁₀H⁻ is the longest ever observed carbon-chain anion in a molecular cloud. It is here investigated to obtain from quantum treatments its rotational inelastic dynamics with He and its formation reaction from H⁻/HC₁₀H as reagents.

1122C undergoes ultrafast trans–cis photoisomerization, but its excited-state dynamics remain unclear. AIMD reproduces the stimulated emission (SE) spectrum. Using machine learning, we identified structural deformations driving SE redshift.

A crucial puzzle in atmospheric chemistry is the long lifetime of HO₃˙ despite its low stabilization energy. Our calculations suggest that the solution to this puzzle is linked to the non-RRKM effect due to cis–trans isomerization.

DLPNO-CCSD(T) calculations were performed to unravel the mechanistic insights and the origins of substrate-dependent reactivity of neosilyllithium-catalyzed hydroboration of nitriles, aldehydes, and esters.

Addition of the choline chloride enhances the hydrophobic association of methane molecules and promotes the formation of compact aggregates compared to the neat water.

The optical gaps of surface and bulk F-center defects are investigated using an efficient single-pole many-body method. Surface defect exhibits a reduced optical gap versus bulk due to weaker confinement effects and enhanced lattice relaxation.

The synergetic cyclic cooperativity contributions determine the strength of non-covalent bonds in microhydrated clusters of CO₂, N₂O and SO₂.

PJT coupling between the ¹A_1g and ¹T_1u states in BaTiO₃ through t_1u normal modes leads to a symmetry-breaking distortion yielding spontaneous polarization and typical photoemission spectra.