[HTML][HTML] Software for the frontiers of quantum chemistry: An overview of developments in the Q-Chem 5 package
This article summarizes technical advances contained in the fifth major release of the Q-
Chem quantum chemistry program package, covering developments since 2015. A …
Chem quantum chemistry program package, covering developments since 2015. A …
Implicit solvation methods for catalysis at electrified interfaces
Implicit solvation is an effective, highly coarse-grained approach in atomic-scale simulations
to account for a surrounding liquid electrolyte on the level of a continuous polarizable …
to account for a surrounding liquid electrolyte on the level of a continuous polarizable …
A two-directional vibrational probe reveals different electric field orientations in solution and an enzyme active site
The catalytic power of an electric field depends on its magnitude and orientation with respect
to the reactive chemical species. Understanding and designing new catalysts for …
to the reactive chemical species. Understanding and designing new catalysts for …
A perspective on sustainable computational chemistry software development and integration
The power of quantum chemistry to predict the ground and excited state properties of
complex chemical systems has driven the development of computational quantum chemistry …
complex chemical systems has driven the development of computational quantum chemistry …
Subsystem density‐functional theory (update)
CR Jacob, J Neugebauer - Wiley Interdisciplinary Reviews …, 2024 - Wiley Online Library
The past years since the publication of our review on subsystem density‐functional theory
(sDFT)(WIREs Comput Mol Sci. 2014, 4: 325–362) have witnessed a rapid development and …
(sDFT)(WIREs Comput Mol Sci. 2014, 4: 325–362) have witnessed a rapid development and …
Regional embedding enables high-level quantum chemistry for surface science
Compared to common density functionals, ab initio wave function methods can provide
greater reliability and accuracy, which could prove useful when modeling adsorbates or …
greater reliability and accuracy, which could prove useful when modeling adsorbates or …
Elucidating the role of hydrogen bonding in the optical spectroscopy of the solvated green fluorescent protein chromophore: Using machine learning to establish the …
Hydrogen bonding interactions with chromophores in chemical and biological environments
play a key role in determining their electronic absorption and relaxation processes, which …
play a key role in determining their electronic absorption and relaxation processes, which …
Wavefunction embedding for molecular polaritons
F Pavošević, A Rubio - The Journal of Chemical Physics, 2022 - pubs.aip.org
Polaritonic chemistry relies on the strong light–matter interaction phenomena for altering the
chemical reaction rates inside optical cavities. To explain and understand these processes …
chemical reaction rates inside optical cavities. To explain and understand these processes …
Absolutely localized projection-based embedding for excited states
We present a quantum embedding method that allows for calculation of local excited states
embedded in a Kohn–Sham density functional theory (DFT) environment. Projection-based …
embedded in a Kohn–Sham density functional theory (DFT) environment. Projection-based …
Orbital transformations to reduce the 1-norm of the electronic structure Hamiltonian for quantum computing applications
Reducing the complexity of quantum algorithms to treat quantum chemistry problems is
essential to demonstrate an eventual quantum advantage of noisy-intermediate scale …
essential to demonstrate an eventual quantum advantage of noisy-intermediate scale …