Artificial intelligence and machine learning empower advanced biomedical material design to toxicity prediction
AV Singh, D Rosenkranz, MHD Ansari… - Advanced Intelligent …, 2020 - Wiley Online Library
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 …
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 …
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 …
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 …
[图书][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 …
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 …
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 …
[图书][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 …
Mineral–water interface reactions of actinides
H Geckeis, J Lützenkirchen, R Polly, T Rabung… - Chemical …, 2013 - ACS Publications
Reactions of the light actinide ions (Th to Cm) at the mineral− aqueous solution interface
have attracted much attention during recent years. Initially research was mainly driven by the …
have attracted much attention during recent years. Initially research was mainly driven by the …
Complementarity of QTAIM and MO theory in the study of bonding in donor–acceptor complexes
F Cortés-Guzmán, RFW Bader - Coordination Chemistry Reviews, 2005 - Elsevier
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 …