Multiconfiguration self-consistent field and multireference configuration interaction methods and applications
The configuration interaction (CI) method is a general procedure to compute approximate
solutions to the electronic Schrödinger equation. The wave function is written as a linear …
solutions to the electronic Schrödinger equation. The wave function is written as a linear …
Artificial intelligence and machine learning empower advanced biomedical material design to toxicity prediction
Materials at the nanoscale exhibit specific physicochemical interactions with their
environment. Therefore, evaluating their toxic potential is a primary requirement for …
environment. Therefore, evaluating their toxic potential is a primary requirement for …
Fast and accurate modeling of molecular atomization energies with machine learning
We introduce a machine learning model to predict atomization energies of a diverse set of
organic molecules, based on nuclear charges and atomic positions only. The problem of …
organic molecules, based on nuclear charges and atomic positions only. The problem of …
[BOOK][B] Charge and energy transfer dynamics in molecular systems
V May, O Kühn - 2023 - books.google.com
Charge and Energy Transfer Dynamics in Molecular Systems Comprehensive resource
offering knowledge on charge and energy transfer dynamics in molecular systems and …
offering knowledge on charge and energy transfer dynamics in molecular systems and …
A geometrical correction for the inter-and intra-molecular basis set superposition error in Hartree-Fock and density functional theory calculations for large systems
A semi-empirical counterpoise-type correction for basis set superposition error (BSSE) in
molecular systems is presented. An atom pair-wise potential corrects for the inter-and intra …
molecular systems is presented. An atom pair-wise potential corrects for the inter-and intra …
[BOOK][B] Relativistic quantum chemistry: the fundamental theory of molecular science
M Reiher, A Wolf - 2015 - books.google.com
Einstein proposed his theory of special relativity in 1905. For a long time it was believed that
this theory has no significant impact on chemistry. This view changed in the 1970s when it …
this theory has no significant impact on chemistry. This view changed in the 1970s when it …
Complementarity of QTAIM and MO theory in the study of bonding in donor–acceptor complexes
The quantum theory of an atom in a molecule, QTAIM, provides chemists with a choice of
how to interpret, understand and predict the observations of experimental chemistry. They …
how to interpret, understand and predict the observations of experimental chemistry. They …
Frozen-density embedding strategy for multilevel simulations of electronic structure
Modeling properties of chemical species and chemical reactions requires usually the
quantum-mechanical level of description. Approximated methods to solve the electronic …
quantum-mechanical level of description. Approximated methods to solve the electronic …
Parameterization of DFTB3/3OB for sulfur and phosphorus for chemical and biological applications
We report the parametrization of the approximate density functional tight binding method,
DFTB3, for sulfur and phosphorus. The parametrization is done in a framework consistent …
DFTB3, for sulfur and phosphorus. The parametrization is done in a framework consistent …
Ab initio nonrelativistic quantum electrodynamics: Bridging quantum chemistry and quantum optics from weak to strong coupling
By applying the Born-Huang expansion, originally developed for coupled nucleus-electron
systems, to the full nucleus-electron-photon Hamiltonian of nonrelativistic quantum …
systems, to the full nucleus-electron-photon Hamiltonian of nonrelativistic quantum …