Arbitrarily accurate quantum alchemy
Author:
Affiliation:
1. Faculty of Physics, University of Vienna, Kolingasse 14-16, 1090 Vienna, Austria
Publisher
AIP Publishing
Subject
Physical and Theoretical Chemistry,General Physics and Astronomy
Link
https://aip.scitation.org/doi/pdf/10.1063/5.0073941
Reference71 articles.
1. Four‐Dimensional Electron Density Function
2. Alchemical perturbation density functional theory
3. Rapid and accurate molecular deprotonation energies from quantum alchemy
4. Accurate ab initio energy gradients in chemical compound space
5. Density-Functional Theory of the Electronic Structure of Molecules
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1. Optimization of General Molecular Properties in the Equilibrium Geometry Using Quantum Alchemy: An Inverse Molecular Design Approach;The Journal of Physical Chemistry A;2023-05-05
2. Inverse molecular design and parameter optimization with Hückel theory using automatic differentiation;The Journal of Chemical Physics;2023-03-08
3. Relative energies without electronic perturbations via alchemical integral transform;The Journal of Chemical Physics;2022-10-28
4. Exploration of Chemical Space for Designing Functional Molecules Accounting for Geometric Stability;The Journal of Physical Chemistry Letters;2022-09-08
5. Quantum alchemy beyond singlets: Bonding in diatomic molecules with hydrogen;The Journal of Chemical Physics;2022-05-28
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