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1. The phase-space way to electronic structure theory and subsequently chemical dynamics

   https://doi.org/10.1063/5.0286240  

   Bian, Xuezhi; Duston, Titouan; Bradbury, Nadine; Tao, Zhen; Bhati, Mansi; Qiu, Tian; Wu, Xinchun; Wu, Yanze; Subotnik, Joseph E (March 2026, Chemical Physics Reviews)

   A phase-space electronic structure theory offers a new and powerful approach for tackling problems with coupled nuclear-electronic dynamics in a fashion that goes beyond an electronic structure theory based on the Born–Oppenheimer (BO) theory. Whereas the BO theory stipulates that we consider electronic states parameterized by nuclear position X only, i.e., molecular orbitals are functions of nuclear positions but not nuclear velocities, the phase-space (PS) theory allows for electronic states to be parameterized by both nuclear position X and nuclear momentum P (the latter being treated as a classical parameter). As a result, within a phase-space approach, one can directly recover many new features, including electronic momentum and vibrational circular dichroism spectra. Moreover, the phase-space electronic structure theory is exact for the hydrogen atom (insofar as the agreement of the eigenstates) and, for a set of model problems, the method can even improve upon vibrational energies relative to the BO theory if one requantizes the nuclear momentum P through a Weyl transform. Perhaps most importantly, the phase-space approach offers a very new perspective on spin physics, stipulating that molecules and materials with degenerate or nearly degenerate ground states (especially due to spin degeneracy) display broken-symmetry ground states in their phase-space potential energy surfaces. This last feature opens up novel possibilities for exploring spin chemistry (including the Einstein–de Haas effect and chiral induced spin selectivity) using well established electronic structure theory methods. At the end of the day, in order to tackle a host of exciting electronic dynamical phenomena, especially subtle problems in magnetic chemistry, it will be essential for the electronic structure community to pivot toward diagonalizing ĤPS(X,P) rather than ĤBO(X). 

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2. Ab Initio Approaches to Simulate Molecular Polaritons and Quantum Dynamics

   https://doi.org/10.1111/wcms.70039  

   Weight, Braden M; Huo, Pengfei (July 2025, WIREs Computational Molecular Science)

   ABSTRACT Molecular polaritons are hybrid states formed by the quantum mechanical interaction between light and matter. Recent experiments have shown the ability to drastically modify chemical reactions in both the ground and excited states through the hybridization of the electronic and photonic degrees of freedom. Ab initio simulations of molecular polaritons have demonstrated similar effects for simple ground and excited state reactions. However, the theoretical community has been limited in its ability to describe the complicated dynamical processes of many‐molecule collective effects with a high‐level treatment of all degrees of freedom within a rigorous Hamiltonian. In this review, we provide a general description and overall procedure for exploring molecular polaritons, leveraging standard many‐body electronic structure calculations combined with the exact, non‐relativistic quantum electrodynamics light‐matter Hamiltonian. This article is categorized under:Electronic Structure Theory > Ab Initio Electronic Structure MethodsSoftware > Quantum ChemistryStructure and Mechanism > Reaction Mechanisms and Catalysis 

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3. Roadmap on methods and software for electronic structure based simulations in chemistry and materials

   https://doi.org/10.1088/2516-1075/ad48ec  

   Blum, Volker; Asahi, Ryoji; Autschbach, Jochen; Bannwarth, Christoph; Bihlmayer, Gustav; Blügel, Stefan; Burns, Lori A; Crawford, T Daniel; Dawson, William; de_Jong, Wibe Albert; et al (May 2024, Electronic Structure)

   Abstract Contents 1. Introduction- Methods and software for electronic structure based simulations of chemistry and materials 2. Density Functional Theory: Formalism and Current Directions 3. Density functional methods - implementation, challenges, successes 4. Green’s function based many-body perturbation theory 5. Wave-function theory approaches – explicit approaches to electron correlation 6. Quantum Monte Carlo and stochastic electronic structure methods 7. Heavy element relativity, spin-orbit physics, and magnetism 8. Semiempirical methods 9. Simulating Nuclear Dynamics with Quantum Effects 10. Real-Time Propagation in Electronic Structure Theory 11. Spectroscopy 12. Tools for exploring potential energy surfaces 13. Managing complex computational workflows 14. Current and Future Computer Architectures 15. Electronic structure software engineering 16. Education and Training in Electronic Structure Theory: Navigating an Evolving Landscape 17. Electronic structure theory facing industry and realistic modeling of experiments 18. List of Acronyms 

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4. Quantum effects on the dynamics and properties of soft materials

   https://doi.org/10.1039/D6CC00073H  

   Garashchuk, Sophya; Jakowski, Jacek; Rassolov, Vitaly A (April 2026, Chemical Communications)

   The quantum effects of nuclear and electronic motion play an important role in the structure, dynamics, and function of soft materials, yet they are difficult to capture with conventional classical simulations or static electronic–structure methods. 

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5. Band gap opening of metallic single-walled carbon nanotubes via noncovalent symmetry breaking

   https://doi.org/10.1073/pnas.2317078121  

   Mastrocinque, Francesco; Bullard, George; Alatis, James A; Albro, Joseph A; Nayak, Animesh; Williams, Nicholas X; Kumbhar, Amar; Meikle, Hope; Widel, Zachary_X W; Bai, Yusong; et al (March 2024, Proceedings of the National Academy of Sciences)

   Covalent bonding interactions determine the energy–momentum (E–k) dispersion (band structure) of solid-state materials. Here, we show that noncovalent interactions can modulate theE–kdispersion near the Fermi level of a low-dimensional nanoscale conductor. We demonstrate that low energy band gaps may be opened in metallic carbon nanotubes through polymer wrapping of the nanotube surface at fixed helical periodicity. Electronic spectral, chiro-optic, potentiometric, electronic device, and work function data corroborate that the magnitude of band gap opening depends on the nature of the polymer electronic structure. Polymer dewrapping reverses the conducting-to-semiconducting phase transition, restoring the native metallic carbon nanotube electronic structure. These results address a long-standing challenge to develop carbon nanotube electronic structures that are not realized through disruption of π conjugation, and establish a roadmap for designing and tuning specialized semiconductors that feature band gaps on the order of a few hundred meV. 

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