Themed collection PCCP Editor’s Choice, 2020

We provide a perspective of the induced dipole formulation of polarizable QM/MM, showing how efficient implementations will enable their application to the modeling of dynamics, spectroscopy, and reactivity in complex biosystems.

State-to-state chemical reaction dynamics, with complete control over the reaction parameters, offers unparalleled insight into fundamental reactivity.

The response of nucleobases to UV radiation depends on structure in subtle ways, as revealed by gas-phase experiments.

Solvatochromic effects reveal isomer identity in the gas phase.

We employ 2D-IR spectroscopy of the protein label –SCN to describe the local dynamics in the photo-switchable protein PYP in its dark state (pG) and after photoactivation, concomitant with vast structural rearrangements, in its signalling state (pB).

Isoleucinol, a potential precursor to the essential α-amino acid isoleucine, has been studied using microwave spectroscopy from 2–26 GHz, with the measurements between 18–26 GHz taking place on a newly designed spectrometer.

The coercivity of the CFO/LSMO/PMN-PT heterostructures decreases ∼50%, making it possible to achieve electric-field-controlled magnetoresistance.

The ligand polarization energy is evaluated for 286 crystallographic complexes from the PDBBind Core Set. It is found to be a substantial and variable highly fraction of the total protein–ligand interaction energy.

CYP21A2 mutations affect the activity of the protein leading to CAH disease.

In a three-component OSC, proper interface design is crucial to reaching the right balance between charge and energy transfer when both processes occur. Highly transparent devices can be built by thinning the active layer without affecting the PCE.

Recently, low-dimensional mathematical representations have overshadowed other methods in drug discovery. This work reassesses eight 2D fingerprints on 23 molecular datasets and reveals that they can perform as well as mathematical representations in tasks involving only small molecules.

A reversible and nonvolatile control of magnetization was achieved in a Co–Fe–Ta–B–O film at room temperature by resistive switching.

The formation of excited hydrogen in XUV-induced ammonia plasmas was studied in a time-resolved way using an XUV-UV pump–probe scheme.

Interactions of proteins with functional groups are key to their biological functions, making it essential that they be accurately modeled.

The combination of a graphene field-effect transistor and a gate-tunable scanning tunneling microscope enables independent control over the electric field. Using this method, we studied the electric field effect on the tautomerization reaction.

We report here the state-to-state photodissociation dynamical characteristics of the O(¹S) + CO(X¹Σ⁺) channel at a series of photolysis wavelengths from 107.37 to 108.84 nm.

Multiphoto-fragmentation (i.e. photodissociation and photoionization) processes for CH₃I determined by slice imaging and mass resolved multiphoton ionization (MR-MPI).

Rotational dynamics of gas phase carbon disulfide (CS₂) dimers were induced by a moderately intense, circularly polarized alignment laser pulse and measured as a function of time by Coulomb explosion imaging with an intense fs probe pulse.

Mass selected slow photoelectron spectra (SPES) of three boron-containing reactive species, BH₂, BH, and BF were recorded by double imaging photoion–photoelectron coincidence spectroscopy (i²PEPICO) using synchrotron radiation.

Unravelling the phase behaviour of n-alkyltrimethylammonium bromides (C₁₀ to C₁₈): from tight-packed interdigitation to rotational disorder with increasing temperature.

Small atom, large effects: solvation of cesium dimer cation, Cs₂⁺, by helium leads to large shifts in the electronic spectrum.

We present a general extension of the metadynamics allowing for an automatic sampling of quantum property manifolds (ASQPM) giving rise to functional landscapes. We illustrate our method on the example of biradical character in molecular systems.

We introduce a Bayesian framework for quantifying the reliability of structure determinations for powdered samples on the basis of NMR experiments and chemical shift predictions (with uncertainties) for a pool of candidate structures.

From Raman, we determined an enrichment of methanol inside the polymer in the cononsolvency-induced collapse and donor-type hydrogen-bonding of methanol with pNIPAM.

Density functional theory calculations reveal how optical spectra of [Au₂₅(SR)₁₈]^q nanoclusters (q = −1, 0, +1) change with different ligands.

HF/DFT orbitals spin-polarize when single bonds are stretched past the Coulson–Fischer point. We report unphysical features in the excited state potential energy surfaces predicted by CIS/TDDFT in this regime, and characterize their origin.

The thermal range of the ionic nematic phase is strongly influenced by the stoichiometric composition of the [GB]_n[LJ]_m salt in mixtures of Gay-Berne and Lennard-Jones charged-particles.

We show that the Hartree-exchange and correlation potentials of ensemble systems can have unexpected features, including non-vanishing asymptotic constants and non-trivial screening of electrons. These features are demonstrated here on Li, C, and F.

Incorporation of drugs makes membranes softer, and the magnitude of the effect depends on the drug and the phase of the membrane.

We report an efficient analytical implementation of first-order nonadiabatic derivative couplings between arbitrary Born–Oppenheimer states in the hybrid time-dependent density functional theory (TDDFT) framework using atom-centered basis functions.

This study investigates the effect of commonly used support materials (MgO, C, CeO₂) on small gold particles using dispersion corrected density functional theory (DFT-D).

We present high-resolution trapped ion mobility spectrometry (TIMS) measurements for fullerene ions in molecular nitrogen.

Chemical reactions can trigger convection upon dissolution when the dissolving species reacts with a given solute in the host phase to create non-monotonic density profiles.

Vertically assembled photoanodes, consisting of aluminum(III) porphyrin, an electron donor, and semiconductor TiO₂, have been fabricated and their photophysical properties investigated.

The active sites of Pd/Al₂O₃ catalysts for CO oxidations were identified by investigating the dependence of CO oxidation activities on the surface structure and morphology of Pd nanoparticles.

The influence of the co-solutes TMAO, urea, and NaCl on the hydration repulsion between lipid membranes is investigated in a combined experimental/simulation approach.

The OH bands of M⁺·C4A shift to the red from K⁺ to Cs⁺, indicating reduction of conformer distortion.

In layered minerals typically available in soil, there exists a high concentration of nanosheet edge sites formed by overlap among two-dimensional (2D) nanosheets, which act as heavily adhesive Cs chemisorption sites.

Two-dimensional MoS₂-based heterostructures have been given great attention due to their excellent properties.

Spatially-resolved temperature-programmed desorption of H₂O from curved Ag surfaces resolves the causes of structure sensitivity in binding energy.

A squaraine polymer shows surprisingly fast light induced energy transfer between two different structural sections on the ps/fs time scale.

Bound state rovibrational energy level calculations using a high-level intermolecular potential surface are reported for H₂O–CO and D₂O–CO.

Oxidation and protonation/deprotonation strongly impact intermolecular noncovalent interactions.

Laser photodissociation experiments on gas-phase protonated and deprotonated oxybenzone reveal how the absorption properties and photodegradation products are significantly affected by pH.

A DFT study of surface phase diagrams of La-based perovskites in equilibrium with oxygen gas.

Quantum coherence and their interplay with electronic transfer (ET) in organic-based materials for light harvesting rely on the solvent properties and temperature effects, as shown in the figure for the D2F complex (D–A push–pull chromophore) population inversion (left), and ET rates (right) for methanol in the strong coupling regime. ET rates are enhanced, at room temperature, by two orders of magnitude if compared to results obtained for toluene.

Hexoses are sparingly found in nature in the furanose form (5-membered ring).

Photon up-conversion based on triplet–triplet annihilation (TTA) in a hybrid system exploits the annihilation of optically dark triplets of an organic emitter, sensitized by a semiconductor nanocrystal, to produce high-energy singlets that generate high energy emission.