Machine learning for electronically excited states of molecules
Electronically excited states of molecules are at the heart of photochemistry, photophysics,
as well as photobiology and also play a role in material science. Their theoretical description …
as well as photobiology and also play a role in material science. Their theoretical description …
Multireference approaches for excited states of molecules
Understanding the properties of electronically excited states is a challenging task that
becomes increasingly important for numerous applications in chemistry, molecular physics …
becomes increasingly important for numerous applications in chemistry, molecular physics …
Quantum mechanical studies on the photophysics and the photochemistry of nucleic acids and nucleobases
The photophysics and photochemistry of DNA is of great importance due to the potential
damage of the genetic code by UV light. Quantum mechanical studies have played a key …
damage of the genetic code by UV light. Quantum mechanical studies have played a key …
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 …
Nonadiabatic dynamics with trajectory surface hop** method
M Barbatti - Wiley Interdisciplinary Reviews: Computational …, 2011 - Wiley Online Library
The trajectory surface hop** (TSH) method is a general methodology for dynamics
propagation of nonadiabatic systems. It is based on the hypothesis that the time evolution of …
propagation of nonadiabatic systems. It is based on the hypothesis that the time evolution of …
Multireference electron correlation methods: Journeys along potential energy surfaces
Multireference electron correlation methods describe static and dynamical electron
correlation in a balanced way and, therefore, can yield accurate and predictive results even …
correlation in a balanced way and, therefore, can yield accurate and predictive results even …
Excited state dynamics of DNA bases
K Kleinermanns, D Nachtigallová… - International Reviews in …, 2013 - Taylor & Francis
Biochemical reactions are subject to the particular environmental conditions of planet earth,
including solar irradiation. How DNA responds to radiation is relevant to human health …
including solar irradiation. How DNA responds to radiation is relevant to human health …
[書籍][B] Tautomerism: methods and theories
L Antonov - 2013 - books.google.com
Covering the gap between basic textbooks and over-specialized scientific publications, this
is the first reference available to describe this interdisciplinary topic for PhD students and …
is the first reference available to describe this interdisciplinary topic for PhD students and …
Machine learning and excited-state molecular dynamics
Abstract Machine learning is employed at an increasing rate in the research field of quantum
chemistry. While the majority of approaches target the investigation of chemical systems in …
chemistry. While the majority of approaches target the investigation of chemical systems in …
Competing ultrafast intersystem crossing and internal conversion: a time resolved picture for the deactivation of 6-thioguanine
In this paper we simulate the deactivation dynamics of photoexcited 6-thioguanine, a
cytotoxic analogue of the canonical DNA/RNA base guanine, using a direct surface hop** …
cytotoxic analogue of the canonical DNA/RNA base guanine, using a direct surface hop** …