This article summarizes technical advances contained in the fifth major release of the Q- Chem quantum chemistry program package, covering developments since 2015. A …
S Matsika - Chemical Reviews, 2021 - ACS Publications
Nonadiabatic effects are ubiquitous in photophysics and photochemistry, and therefore, many theoretical developments have been made to properly describe them. Conical …
Polariton chemistry has attracted great attention as a potential route to modify chemical structure, properties, and reactivity through strong interactions among molecular electronic …
We present a self-consistent field (SCF) approach within the adaptive derivative-assembled problem-tailored ansatz variational quantum eigensolver (ADAPT-VQE) framework for …
We propose an effective quantum information-assisted complete active space optimization scheme (QICAS). What sets QICAS apart from other correlation-based selection schemes is …
R Zuzak, M Kumar, O Stoica… - Angewandte Chemie …, 2024 - Wiley Online Library
The character of the electronic structure of acenes has been the subject of longstanding discussion. However, convincing experimental evidence of their open‐shell character has …
The selection of an adequate set of active orbitals for modeling strongly correlated electronic states is difficult to automate because it is highly dependent on the states and molecule of …
Computational chemistry is an indispensable tool for understanding molecules and predicting chemical properties. However, traditional computational methods face significant …
S Shirai, H Iwakiri, K Kanno, T Horiba, K Omiya… - ACS …, 2023 - ACS Publications
The analysis of a chemical reaction along the ground-state potential energy surface in conjunction with an unknown spin state is challenging because electronic states must be …