Themed collection PCCP Perspectives

Anion PE spectroscopy and DFT calculations reveal molecular and electronic structural features of cluster models for catalysis.

We highlighted our contributions to Be chemistry which include bond-stretch isomerism in Be₃²⁻ species, Be complexes bound with noble gas, CO, and N₂, Be based nanorotors, and intriguing bonding situations in some Be complexes.

This article presents development of first principle based Beyond Born–Oppenheimer theory and its applications in conjunction with Jahn–Teller theory.

DFT calculated structures, vibrational frequencies, and energies provide insights into the reaction/proton pumping cycle of cytochrome c oxidase.

n → π* interactions involving carbonyl groups can be detected in solution by using common spectroscopic methods such as IR, UV-Vis, and NMR if the interactions are relatively strong (>1.5 kcal mol⁻¹).

State-of-the-art methods in materials science such as artificial intelligence and data-driven techniques advance the investigation of photovoltaic materials.

Density functional theory based embedding approaches for the description of chemical reactions are reviewed for their applicability to transition metal species.

Solvation effects are essential for defining the shape of vibrational circular dichroism (VCD) spectra.

Heat transfer limitations in diffuse-reflectance-infrared-Fourier-transform-spectroscopy cells, which can affect the measurement in spectrokinetic studies, have been appraised.

Halide perovskites possess unusual phonon and thermal properties, which lead to unique thermo-optical responses very different from those of conventional inorganic semiconductors.

Different forms of energy conversion based on superhydrophobic surfaces.

This review focuses on unraveling the reaction mechanisms of the intercalation of polyatomic ions into GICs by in situ techniques, correlated with computational studies.

Significant enhancements of binding constants for molecular recognition are observed at the air–water interface, which would be related to molecular recognition in biomolecular systems.

Polyelectrolyte complexes (PECs) exhibit varying dynamic responses depending upon the ionic strength, water content, temperature, pH, and molecular weight.

This review article brings out current research trends in supramolecular and suprabiomolecular photochemistry, highlighting their possible applications in different areas.

We review an atomistic, fully polarizable approach to accurately predict the chiroptical properties of molecular systems in aqueous solution, by retaining all relevant physico-chemical interactions.

An overview of catalysis related to hydrogen spillover, surface protonics, analysis techniques for hydrogen migration, and low-temperature catalysis using surface protonics are summarized.

In this perspective article, recent advances in molecular simulation techniques have been reviewed to shed light on the complexity of liquid phase exfoliation of 2D materials.

Two-dimensional materials are now excelling in yet another arena of ultrafast photonics, including optical modulation through optical limiting/mode-locking, photodetectors, optical communications, integrated miniaturized all-optical devices, etc.

Various contributions to the outer reorganization energy of an electron transfer system and their theoretical and computational aspects have been discussed.

Charge transfer is vital for life on Earth and makes our modern ways of living possible.

Spin polarized electrons can control asymmetric electrochemical reactions.

This review highlights the efficacy of EDXRD as a non-destructive characterization tool in elucidating system-level phenomena for batteries.

In this perspective paper, classical physical models for mammalian interphase chromatin folding are reviewed.

Polymer blending is an effective method that can be used to fabricate new versatile materials with enhanced properties.

Understanding microscopic mechanism of multi-electron multi-proton transfer reactions at complexed systems is important for advancing electrochemistry-oriented science in the 21st century.

We highlight perspective research opportunities of making molecular movies of biomolecular condensates and supercooled water using X-ray synchrotrons and XFELs.

Perspectives on the use of soft X-ray absorption spectroscopy as a tool to rationally develop new heterogeneous catalysts.

We highlight the recent study in using chiral and achiral porous materials for the potential applications in asymmetric catalysis.

Infrared spectroscopic methods enable quantum-state-specific and surface-site-selective studies of methane chemisorption on stepped platinum surfaces.

Large cluster projectiles boost molecular sensitivity in mass spectrometry and open new avenues for physical characterization and nanofabrication.

An up-to-date review about MXenes based on their distinguishing properties, namely, large interlayer spacing and rich surface chemistry.

Three properties of the exact energy functional of DFT are important in general and for spectroscopy in particular, but are not necessarily obeyed by approximate functionals. We explain what they are, why they are important, and how they are related yet inequivalent.

Sum frequency generation spectroscopy uncovers the orientational ordering in crystalline ice films of water grown on Pt(111) and Rh(111).

This work demonstrates that polymer-based actuators play a key role in the area of smart materials and devices.

A systematic review of enzyme based optical detection schemes for the detection and analysis of organophosphate pesticides has been presented.

This review summarizes the morphology control strategy, phase transfer theory, spectrum modulation, and extended optical applications of RE³⁺-doped phosphors.

All molecular systems possess a significant number of rovibrational resonance states accessible via spectroscopic and scattering experiments, which can also be computed and rationalized by a variety of first-principles quantum-chemical techniques.

In this review, the multiferroic properties, vortex domain patterns and non-stoichiometric effect in hexagonal rare-earth manganites and ferrites are discussed.

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.

Metal–organic frameworks act as efficient photocatalysts for visible-light driven hydrogen peroxide production in a single-phase system and two-phase system.

The application of Pauling's principles to any type of chemical bond can be validated using recent quantum chemistry data (bond orders), thus making them universal.

In order to meet the ever-growing global energy demand for affordable and clean energy, it is essential to provide this energy by renewable resources and consider the eco-efficiency of the production and abundance of the utilised materials.

Organic–inorganic hybrid perovskite is a leading successor for the next generation of (opto)electronics.

Proper treatment of intermolecular complexes formed by radicals and closed-shell molecules in energy decomposition analysis of DFT calculations.

A gateable single-molecule diode and resonant tunneling diode are realized using molecular orbital engineering in multi-site molecules.

To study large molecular systems beyond the system size that the current state-of-the-art ab initio electronic structure methods could handle, fragment-based quantum mechanical (QM) approaches have been developed over the past years, and proved to be efficient in dealing with large molecular systems at various ab initio levels.

High throughput experimentation in heterogeneous catalysis provides an efficient solution to the generation of large datasets under reproducible conditions.

The fundamental aspects of quantum electrocatalysts are discussed together with the newly developed electrochemical kinetic isotope effect (EC-KIE) approach.

The onset of facile intramolecular vibrational energy flow can be related to features in the connected network of anharmonic resonances in the classical phase space.

Recent advances in bio/polymer hybrid compartments in the quest to obtain artificial cells, biosensors and catalytic compartments.

Crossed-beam imaging studies of polyatomic reactions show surprising dynamics not anticipated by extrapolation from smaller model systems.

Ab initio molecular dynamics simulations of ambient liquid water and energy decomposition analysis have recently shown that water molecules exhibit significant asymmetry between the strengths of the two donor and/or the two acceptor interactions.

Density Functional Theory (DFT) calculations of electrode material properties in high energy density storage devices like lithium batteries have been standard practice for decades.

The surface chemistry of small molecules on TiO₂ is reviewed with the aim to connect thermal catalysis and photocatalysis.

Complex, multicomponent, liquids benefit from a hierarchical understanding of solution speciation, collective organization and dynamics.

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

“Many-body” dispersion can refer to two distinct phenomena, here termed electronic and atomic many-body effects, both of which cause the dispersion energy to be non-additive.

The development of the solid state and time-step VCD methods opened a new horizon to reveal the mechanism of chirality amplification from microscopic to supramolecular scales.

The kinetics of photocatalysis was discussed based on the calculated surface electric field, the limited electron transfer frequency and the irreversibility.

Breaking the OH–OOH scaling relation does not necessarily enhance water splitting electrocatalysis. Seeking “electrocatalytic symmetry” is a suitable alternative.

Astrochemistry: toward the molecular complexity in the interstellar medium.

High-throughput sequencing (HTS) of mRNA display selection of functional peptides.

Can we gain an intuitive understanding of excitation energies beyond the molecular picture?

The perspectives of graphene-based membranes based on confined mass transport from simulations and experiments for water desalination.

Reactions between KRb molecules at sub-microkelvin temperatures were probed using ion spectrometry.

Modern microscopy to access super-resolution infrared absorption of materials.

Recently, machine learning (ML) has established itself in various worldwide benchmarking competitions in computational biology, including Critical Assessment of Structure Prediction (CASP) and Drug Design Data Resource (D3R) Grand Challenges.

This perspective discusses, theory, applications, and recent developments of spin-flip methods in quantum chemistry.

We review composite ab initio and dynamical methods and their applications to characterize stationary points of atom/ion + molecule reactions.