MOLECULAR PHYSICS

Stokes–Einstein relation in simple fluids revisited

Condensates in annuli: dimensionality of the variance

The influence of hydrogen- and lithium-bonding on the cooperativity of chalcogen bonds: A comparative ab initio study

Fluorescence-lifetime-limited trapping of Rydberg helium atoms on a chip

Variational approaches to quantum impurities: from the Fröhlich polaron to the angulon

Constructing bilayers with tuneable ring statistics and topologies

Comparison of modern Langevin integrators for simulations of coarse-grained polymer melts

Molecular dynamics simulations of AlN deposition on GaN substrate

Quantum-state-specific reaction rate measurements for the photo-induced reaction Ca+ + O2 → CaO+ + O

Effect of (H2O)n (n\u2009=\u20091–3) clusters on H2O2\u2009+\u2009HO\u2009→\u2009HO2\u2009+\u2009H2O reaction in tropospheric conditions: competition between one-step and stepwise routes

Kohn–Sham energy decomposition for molecules in a magnetic field

Spin-dependent recombination of the charge-transfer state in photovoltaic polymer/fullerene blends

Prediction of HfB3 from first-principles calculations: crystal structures, stabilities, electronic properties and hardnesses

High-resolution spectroscopy near the continuum limit: the microwave spectrum of trans-3-bromo-1,1,1,2,2-pentafluoropropane

The characterization of electronic defect states of single and double carbon vacancies in graphene sheets using molecular density functional theory

Hydrothermal synthesis of manganese oxide and nitrogen doped graphene (NG-MnO2) nanohybrid for visible light degradation of methyl orange dye

Ab initio modelling of molecular hydrogen rotation in the outside of carbon nanotubes

Calculation of contact densities and Mössbauer isomer shifts utilising the Dirac-exact two-component normalised elimination of the small component (2c-NESC) method

On approximate projection models

Recent developments and applications of the thermodynamics of surfactant mixing

Alchemical molecular dynamics for inverse design

Electron impact scattering study on chlorobenzene

Excitonically renormalised coupled-cluster theory

Hydrogen bonding and clusters in supercritical methanol–water mixture by neutron diffraction with H/D substitution combined with empirical potential structure refinement modelling

The role of guaiacyl moiety in free radical scavenging by 3,5-dihydroxy-4-methoxybenzyl alcohol: thermodynamics of 3H+/3e− mechanisms

Diastereomeric discrimination by achiral substances: the effect of diverse ions in the stability of amphi-ionophore cystine-based cyclopeptide stereoisomers

Quantum dynamics and spectra of the iodine atom in a strong laser field as calculated with the URIMIR package

Influence of acetylation on anomeric effect in methyl glycosides

The effect of silica nanoparticles on the pore structure of hydrating cement paste: a spatially resolved low-field NMR study

Self-organisation in two dimensional system involving patchy and isotropic disks

Through the looking glass and into the liquid

Molecular order and dynamics of water in hybrid cellulose acetate–silica asymmetric membranes

Structural differences between unannealed and expanded high-density amorphous ice based on isotope substitution neutron diffraction

Molecular Physics

Curriculum Vitae: Professor Tim Softley

A personal preface to the special issue of Molecular Physics in Honour of Professor Timothy P. Softley, FRS

Field of research

Oxidative decomposition mechanisms of lithium peroxide clusters: an Ab Initio study

High-order harmonic generation spectrum from two coupled Floquet resonances – a non-Hermitian formulation

Network topology of deeply supercooled water

Solvent effect on Al(III) hydrolysis constants from density functional theory

Double exponential transformation for computing three-center nuclear attraction integrals

Spin–spin coupling constants in linear substituted HCN clusters

The structure of proton-bound Triethylammonia (X\u2009=\u2009F, Cl) Clusters

Classical and path-integral molecular-dynamics study on liquid water and ice melting using non-empirical TTM2.1-F model

Contact interference in molecular junctions

The deamination mechanism of the 5,6-dihydro-6-hydro-6-hydroxylcytosine and 5,6-dihydro-5-methyl-6-hydroxylcytosine under typical bisulfite conditions