[HTML][HTML] TURBOMOLE: Modular program suite for ab initio quantum-chemical and condensed-matter simulations
TURBOMOLE is a collaborative, multi-national software development project aiming to
provide highly efficient and stable computational tools for quantum chemical simulations of …
provide highly efficient and stable computational tools for quantum chemical simulations of …
Recent advances and perspectives on nonadiabatic mixed quantum–classical dynamics
R Crespo-Otero, M Barbatti - Chemical reviews, 2018 - ACS Publications
Nonadiabatic mixed quantum–classical (NA-MQC) dynamics methods form a class of
computational theoretical approaches in quantum chemistry tailored to investigate the time …
computational theoretical approaches in quantum chemistry tailored to investigate the time …
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 hopping method
M Barbatti - Wiley Interdisciplinary Reviews: Computational …, 2011 - Wiley Online Library
The trajectory surface hopping (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 …
Progress and challenges in the calculation of electronic excited states
L González, D Escudero, L Serrano‐Andrés - ChemPhysChem, 2012 - Wiley Online Library
A detailed understanding of the properties of electronic excited states and the reaction
mechanisms that molecules undergo after light irradiation is a fundamental ingredient for …
mechanisms that molecules undergo after light irradiation is a fundamental ingredient for …
Relaxation mechanisms of UV-photoexcited DNA and RNA nucleobases
A comprehensive effort in photodynamical ab initio simulations of the ultrafast deactivation
pathways for all five nucleobases adenine, guanine, cytosine, thymine, and uracil is …
pathways for all five nucleobases adenine, guanine, cytosine, thymine, and uracil is …
Including quantum decoherence in surface hopping
G Granucci, M Persico, A Zoccante - The Journal of Chemical Physics, 2010 - pubs.aip.org
In this paper we set up a method called overlap decoherence correction (ODC) to take into
account the quantum decoherence effect in a surface hopping framework. While keeping the …
account the quantum decoherence effect in a surface hopping framework. While keeping the …
Probing ultrafast ππ*/nπ* internal conversion in organic chromophores via K-edge resonant absorption
Many photoinduced processes including photosynthesis and human vision happen in
organic molecules and involve coupled femtosecond dynamics of nuclei and electrons …
organic molecules and involve coupled femtosecond dynamics of nuclei and electrons …