Themed collection Celebrating International Women’s day 2025: Women in physical chemistry

A look back over five decades of research.

Enzymatic capture and conversion of carbon dioxide (CO₂) into value-added chemicals are of great interest in the field of biocatalysis and have a positive impact on climate change.

Introduction of hydrogen to materials, and the steps leading to hydrogen embrittlement.

While model studies with small nanoparticles offer a bridge between applied experiments and theoretical calculations, the intricacies of working with well-defined nanoparticles in electrochemistry pose challenges for experimental researchers.

The traditional synergy between theory and experiment has been made vulnerable by advances in each realm that require highly specialized expertise. Lessons and recommendations are drawn from reviews of several cases.

Most commonly acknowledged as the least reactive element group in the periodic table, noble gases can form complexes under nearly ambient conditions. This Perspective spans their theoretical prediction and bonding categories.

Computed cohesive energy represents well the experimental desorption energy of ethanol and ethylamine deposited on a bare gold surface. Their binding energies on water ice cannot be measured experimentally, but can be provided by computations.

The use of cellulose-based compounds in coating and aqueous phase corrosion prevention is becoming more popular because they provide excellent protection and satisfy the requirements of green chemistry and sustainable development.

Small-angle neutron scattering experiments reveal that hydrostatic pressure triggers structural reorganization in surfactant-cyclodextrin inclusion complexes, leading to significant rigidification of the supramolecular assemblies.

Yb-based Eosin Y lakes (EOS-Yb) doped latex nanoparticles can display either NIR-triggered upconversion or sensitized NIR-emission upon visible excitation.

The occurrence of ultra-low frequency oscillation mode as observed by means of periodic DFT calculations at Γ point in a molecular crystal at ambient conditions can be a valuable predictor of imminent pressure-induced phase transition.

A flavin–Trp dyad was synthesized and characterized as a model system for magnetic-field sensors relevant to blue-light photoreceptor proteins.

Thermo-milling overcomes the kinetic barrier associated with a phase transition, and it occurs close to the temperature at which free energies of the two polymorphs cross each other.

The non-monotonic behavior of the Soret coefficient in aqueous salt solutions with concentration is due to the Onsager coefficient ratio, a dynamic quantity unexplained by thermodynamics.

Urea hydrogen-bond donor strengths can be enhanced by electron-withdrawing substituents and a larger X in the CX bond. However, our quantum-chemical analyses reveal a steric mechanism disrupting this additivity, and a strategy to restore it.

Two types of electronic resonances are formed in uracil, by attaching an electron to the ground or excited states. Bulk and microsolvation effects on these resonances are examined.

Anion's conformational flexibility greatly influences the rotational and translational motions of ions in imide-based ionic liquids, more than fluorination and mass.

Within the framework of surface–adsorbate interactions relevant to chemical reactions of spent nuclear fuel, the study of actinide oxide systems remains one of the most challenging tasks at both the experimental and computational levels.

A combination of molecular dynamics and density functional theory calculations explore the solubility of CO₂ in natural eutectic solvents composed of L-arginine and glycerol and identify key hydrogen bonding interactions.

The hydrogen shift reaction occurs on the singlet potential energy surface.

Potential energy and dipole moment curves for CO are calculated using a high level theory and diabatised. The resulting curves are used to compute electronic spectra of CO found in agreement with laboratory and astronomical observations.

Quantum chemical calculations reveal unexpectedly strong O–H⋯C hydrogen bonds between apical carbon atoms of pyramidane and its derivatives and hydrogen atoms of water molecules. The results were supported by analysis of crystal structures.

This study shows the evolution of polaron/bipolaron formation during the reduction of an n-type polymer, naphthalenediimide dithienylvinylene (NDI-TVT), and how the optical absorption spectra evolve with reduction levels in gas and solvent phases.

Rotating spiral waves are harbingers of abnormal cardiac rhythm, leading to tachycardia (VT). Their drifts are reminiscent of polymorphic tachycardia. We demonstrate how a proton gradient can govern such spirals in a model reaction-diffusion system.

This study investigates the structural and dynamic properties of ternary mixtures composed of NaPF₆, ethylene carbonate (EC), and the ionic liquid choline glycine (ChGly), with a focus on their potential as electrolytes for supercapacitors.

The IR spectrum of protonated 12-crown-4 ether measured at sub-kelvin temperatures in helium droplets consists of narrow bands, not affected by thermal backbone fluctuations that modulate the potential of the mobile proton at elevated temperature.

The design and synthesis of nonlinear optical (NLO) materials are rapidly growing fields in optoelectronics. This work explores AM@C₆O₆Li₆ complexes doped with Group-IIIA elements (B, Al, Ga) to enhance NLO response.

Transition metal dichalcogenides (TMDs) exhibit a wide range of electronic properties due to their structural diversity.

This study provides new theoretical insights into the vibrational spectra of Ln(III) complexes, along the lanthanide series by utilizing the LModeAGen protocol and integrating cutting-edge topological ideas.

Ni-rich layered oxide, LiNi_0.9Co_0.1O₂, a material of considerable interest for high-capacity lithium-ion battery cathodes, has been investigated using first-principles methods.

Ferroelasticity in monolayer ZrCl₂ with a 120° lattice rotation facilitates diverse electronic transport and photoresponse switching between the O1 and O3 variants.

Sb₂Si₂Te₆ is a promising 2D material for medium-temperature thermoelectric applications, with the thermoelectric figure of merit zT approaching 1 at 823 K.

DFT calculations reveal that strain engineering in (SnO₂)_n/(TiO₂)_m superlattices provides a promising strategy to enhance photocatalytic properties, particularly for hydrogen production via water splitting.

The NLO response of hexaphyrins is traced back to its driving forces using kernel ridge regression and explainable machine learning. Orbital and charge-transfer based features play a key role, as opposed to aromaticity and geometrical descriptors.

Some of our recent developments and applications of algorithmic graph theory for extracting the physical and chemical properties of materials from molecular dynamics simulations are presented.

Subvalence d correlation (and for Te, second order spin–orbit coupling) contribute appreciably to (heavy) chalcogen bonding interaction energies.

Ta doping in NMC improves oxygen stability during cycling, reducing gas release and enhancing structural integrity, as shown through combined experimental and computational methods.

This study explores how water content modulates the self-assembly and fluorescence behavior of two novel calix[4]resorcinarene macrocycles.

Oscillatory dynamics are known to arise from an antagonistic coupling between chemically-driven buoyancy and Marangoni convective flows. In a cooperative situation, the buoyancy-driven effect dampens spatio-temporal oscillations of concentration.

Tensile (compressive) strain results in a flatter (narrower) valence band, enhancing (diminishing) exciton brightness.

The effect of conformational dynamics and solvent interactions on the nonlinear optical responses of the open and closed forms of a DASA derivative are investigated by coupling molecular dynamics simulations and time-dependent DFT calculations.

The impact of explicit water molecules on the binding of two rare earth nitrate aqua complexes, [X(NO₃)₃(H₂O)_n] (X = Nd, Yb), has been explored on both the internal pores and external surfaces of MCM-22.

A partially damaged hair surface is mimicked by a mixture of hydrophobic and sulphonate-terminated thiols. Chitosan adsorbs on it as separate aggregates. SDS forms different structures when adsorbed after chitosans of different molecular weight.

Asymmetrical Ca²⁺ distribution can lead to curvature and remodeling of lipid bilayer membranes.

New zwitterionic ionic liquid crystals were synthesized and their phase and ion transport behavior was investigated. They show relatively high conductivities and are easy to fabricate. Thus, they are promising compounds for ion conductive materials.

The theoretical B3LYP+D2 spectrum of a single adsorbed ethanol molecule at H-ZSM-5 described using the Fermi resonance model allows us to assign all the vibrational bands in the experimentally measured spectrum.

The adsorption processes of Li⁺, Li, Mg²⁺, and Mg on twelve adsorbents, including pristine and doped hexa-peri-hexabenzocoronene (HBC) molecules, were studied using density functional theory.

An ultrafast electron diffraction study of the structural dynamics of cis,cis-1,3-cyclooctadiene has identified a ring stretching distortion as a new reaction coordinate as the molecule transitions from the excited state back to the ground state.

Optimizing the electronic transport properties of thermoelectric compounds is commonly achieved by either donor or acceptor atom doping to increase the conduction of the appropriate carrier type, electrons or holes, respectively.

The substitution position on (S)-binaphthol derivatives reverses the current-flow rotation during transitions, altering the orientation of the magnetic dipole moment (m) and reversing the sign of circularly polarized luminescence (CPL).

The construction of heterojunctions using covalent organic frameworks and C₃N₄ (or graphene) can improve the catalytic activity of the Fe(Co)-active sites.

Tautomerisation of thiouracils at low temperature; experiment (solid symbol) vs. theory (open symbols).

This paper presents a novel prototype for human insulin detection using a 4-heptyl-4-biphenylcarbonitrile liquid crystal (7CB-LC).

High-throughput calculation of fractional occupation numbers for the entire chemical space of PBHs containing up to 10 rings (19k molecules) reveals that approximately 7% of the molecules are identified as having diradical character.

Developing fragment-based force field for large molecules ensures parameters transferability to investigate various systems.

Quantum chemical calculations revealed the molecular mechanism of the formation of the triplet transient species of photosensitizer dyads, and successfully predicted the ZFS tensor to compare with the previous TR-EPR.

Radiolytically generated solvent holes (Dodecane˙⁺) mostly attach faster than 10 ps to the extractant molecule TODGA, followed by rapid degradation of TODGA˙⁺ in competition with hole transfer to low IP indicators.

The electronic structure of the NSAIDs methyl salicylate, fenoprofen and ketoprofen has been studied by photoelectron and soft X-ray absorption spectroscopy, supported by theoretical calculations of the molecular and electronic structure.

The results of this study provide compelling evidence that the presence of Au hinders the movement of CO towards highly reactive Pt sites.

Ultrafast time resolved spectroscopy probes substituent dependent photophysics of the kaede fluorescent protein chromophore.

Examining the importance of tunneling in the oxo-insertion and radical recombination mechanisms of CH hydroxylation with dicopper-dioxo complexes.

A theoretical model has been proposed to study the structure and dynamics of aqueous vanadyl sulfate (VOSO₄) solution used in the conventional flow (CF) through cell design operating under varying thermodynamic conditions.

Protein–ligand interactions are crucial for developing and identifying novel therapeutic targets.

Systematic analysis of saturation profile characteristics allowed development of an extended slope method that relates the slope of the adsorption front to the sticking coefficient for any Knudsen number.

The doubly degenerate vibrational mode of Cu₃ is coupled to the doubly degenerate ground electronic state resulting in a Jahn–Teller distortion of the equilibrium D_3h structure. The distortion is almost unaffected by the support in a C₃ structure.

Lattice thermal conductivity of plumbene: molecular dynamics simulations and parametrization of Tersoff and Stillinger–Weber potentials.

Mechanistic analysis of ion desorption from glutaric acid particles used in the development of surface-sensitive mass spectroscopy ionization methods.

The trade-off between transition-state theory and non-statistical dynamics controlled product formation is tuned by the symmetry of functional group substitution.

This study develops MgO-doped g-C₃N₄ nanocomposites using tulsi seed extract, achieving 98% methylene blue and 54% tetracycline removal. The optimized 1.5 mM MgO composite enhances photocatalytic and antibacterial performance for sustained use.

A potential dry desulphurisation strategy using KCC-1 mesoporous silica modified with a deep eutectic solvent comprising choline chloride and glycerol.