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  • Adiabatic state preparation (ASP) represents an efficient way of generating correlated wave functions on quantum computers for subsequent quantum simulation. Here, the author discusses recent work that numerically studied the performance of ASP on strongly correlated molecules and presented several approaches of improving the quality of prepared ground state wave functions.

    • Libor Veis
    Comment Open Access
  • It has been a great joint achievement of astronomy, laboratory spectroscopy and quantum chemistry to identify interstellar molecules in various astronomical environments and piece together their origins story from the fragmented evidence. Here the authors provide a sketch of what we know and motivate the asking of open questions on carbon-based molecules in space.

    • Christopher S. Hansen
    • Els Peeters
    • Timothy W. Schmidt
    Comment Open Access
  • Strong emergence is the main form of emergence that has been defended with respect to chemistry, and in particular molecular structure. Here, the author spells out this form of emergence, proposes new ways in which one can further explore the question of emergence, and explains why investigating emergence should be of interest not only to philosophers but to chemists as well.

    • Vanessa A. Seifert
    Comment Open Access
  • Interfacing ultrasmall metal nanoclusters (NCs) with proteins can present a dual opportunity: proteins can be used for protecting NCs, and the surface ligands of NCs may interact with proteins. Here, the authors identify and discuss remaining open questions surrounding the bio-NC interface that call for future research efforts.

    • Rodolphe Antoine
    • Dusica Maysinger
    • Vlasta Bonačić-Koutecký
    Comment Open Access
  • The cluster approach is a very valuable technique for elucidating reaction mechanisms of enzymes. Here, the authors discuss the current status of this methodology, highlighting its strengths and weaknesses, and argue that it should be the method of choice for investigating enzymatic reaction mechanisms.

    • Fahmi Himo
    • Sam P. de Visser
    Comment Open Access
  • Emerging experimental techniques combined with theoretical advances allow unprecedented studies of the dynamics of gas phase molecules and clusters induced in interactions with photons, electrons, or heavy particles. Here, the authors highlight recent advances, key open questions, and challenges in this field of research with focus on experimental studies of dynamics of ions stored on millisecond timescales and beyond, and its applications in astrochemistry and astronomy.

    • Michael Gatchell
    • Henning Zettergren
    Comment Open Access
  • Recent high-pressure studies have uncovered many types of chemical bonds present in noble gas compounds. Here, by extrapolating what has been found so far, the authors discuss which future discoveries can be expected and recommend further avenues of exploration.

    • Maosheng Miao
    • Yuanhui Sun
    • Yanming Ma
    Comment Open Access
  • In-depth understanding of the bonding characteristics of the lanthanide ions in contemporary lanthanide-based materials is mandatory for tailoring their properties for novel applications. Here, the authors elaborate on open questions regarding the bonding situation in mainly molecular lanthanide (4f) compounds, where, as compared to their actinide (5f) analogs in which covalency of the bonds is a common feature, this is still under discussion for the 4f compounds.

    • T. Vitova
    • P. W. Roesky
    • S. Dehnen
    Comment Open Access
  • Most of our knowledge about the chemical composition of the Earth’s interior is primarily retrieved by indirect observations, experiments and calculations that are limited to simple compositions. Here, the authors present the investigation of inclusions trapped in super deep diamonds as an alternative source of a wealth of information on the chemical state of the Earth’s interior through time.

    • Matteo Alvaro
    • Ross John Angel
    • Fabrizio Nestola
    Comment Open Access
  • Transition metals are increasingly recognized as key drivers in the formation and aging of light-absorbing organic aerosols, known as brown carbon, which impact the energy flux in the atmosphere. Here the authors discuss somewhat overlooked condensed phase chemical processes and identify research needs to improve our fundamental understanding of atmospheric aerosols and ultimately reduce modelling uncertainties of the direct and indirect effects of aerosol particles on the climate.

    • Hind A. Al-Abadleh
    • Sergey A. Nizkorodov
    Comment Open Access
  • The transfer of chiral information from optically pure reaction components to products can generate enantiomerically-enriched molecules, but the control of stereochemistry often proves challenging. Here, the author highlights how our fundamental understanding of stereocontrol has evolved and discusses possible approaches for the rational development of enantioselective catalysts.

    • Jolene P. Reid
    Comment Open Access
  • Crystallization is observed in both nature and in the lab, and is critical to diverse areas of science and technology. Here, the author summarizes the theories that have been proposed to explain crystal growth from melts, and raises some open questions that remain.

    • Feier Hou
    Comment Open Access
  • Porous materials play a significant role in modern chemistry and materials science; despite recent scientific interest, they have a history dating back to antiquity. Here the authors provide a brief overview of the past that has contributed to their evolution.

    • Gregory S. Day
    • Hannah F. Drake
    • Matthew R. Ryder
    Comment Open Access
  • Aimed to decipher the levels of metabolites, metabolomics can now advance to unraveling their functionalities in various contexts. Here, the authors present the metabolite medicine concept, integrating classical metabolomics methods with advanced computational and structural tools to facilitate functional studies.

    • Shira Shaham-Niv
    • Sigal Rencus-Lazar
    • Ehud Gazit
    Comment Open Access
  • Water adsorption in soft nanoporous materials can trigger large-scale structural transitions and introduce new properties in the confined water phase. Here, we look at some of the outstanding questions in this lively field of research.

    • François-Xavier Coudert
    • Anne Boutin
    • Alain H. Fuchs
    Comment Open Access
  • The Hückel rule defines that monocyclic and planar conjugated systems containing [4n + 2] π electrons are aromatic. Here, the authors highlight boron species that feature a globally 4n π system, defying the Hückel rule, but nonetheless exhibit aromaticity.

    • Kei Ota
    • Rei Kinjo
    Comment Open Access
  • The commercial use of natural methane hydrate is hampered by several open questions that remain regarding hydrate formation. Here the authors comment on past interpretations and aim to provide a roadmap for developing a predictive theory of methane hydrate nucleation.

    • Guang-Jun Guo
    • Zhengcai Zhang
    Comment Open Access
  • The process of thermally activated delayed fluorescence (TADF) converts non-radiative triplet states into emissive singlet states. Herein we outline the fundamentals of TADF, some of the recent progress in understanding the key material properties responsible for promoting TADF and finally discuss some remaining challenges for the  potential applications of this phenomenon.

    • Julien Eng
    • Thomas J. Penfold
    Comment Open Access
  • Superheavy elements are ideal for furthering our understanding of relativistic effects and how they affect physicochemical properties of heavy elements. In this comment, the author discusses the role of chemistry in the synthesis of new elements before addressing the future challenges concerning the chemical characterization of superheavy elements.

    • Patrick Steinegger
    Comment Open Access
  • Ultrafast singlet fission has the potential to facilitate highly efficient photovoltaics through the multiplication of excitons in organic molecular architectures. Here, we consider the interplay of molecular structure and intermolecular coupling toward enabling ultrafast singlet fission and discuss open questions in the field.

    • Justin C. Johnson
    Comment Open Access