Challenges in Simulating Light-Induced Processes in DNA

Philipp Marquetand; Juan Jose Nogueira Perez; Sebastian Mai; Felix Plasser; Leticia Gonzalez

doi:10.3390/molecules22010049

Challenges in Simulating Light-Induced Processes in DNA

Philipp Marquetand, Juan Jose Nogueira Perez, Sebastian Mai, Felix Plasser, Leticia Gonzalez (Corresponding author)

Department of Theoretical Chemistry

Publications: Contribution to journal › Article › Peer Reviewed

Original language	English
Article number	49
Number of pages	21
Journal	Molecules
Volume	22
Issue number	1
DOIs	https://doi.org/10.3390/molecules22010049
Publication status	Published - Jan 2017

Funding

The authors thank the Austrian Science Fund FWF (Project P25827) and the VSC Research Center funded by the Austrian Federal Ministry of Science, Research and Economy (bmwfw) for financial support. The COST actions CM1204 (XLIC), CM1305 (ECOSTBion) and CM1405 (MOLIM) are thanked for being the source of many fruitful and inspiring discussions on the topic.

Austrian Fields of Science 2012

104022 Theoretical chemistry

Keywords

DNA
photochemistry
excited states
simulation
electronic structure
ab initio molecular dynamics
QM/MM
theoretical chemistry
EXCITED-STATE DYNAMICS
DENSITY-FUNCTIONAL THEORY
INITIO MOLECULAR-DYNAMICS
RESOLVED PHOTOELECTRON-SPECTROSCOPY
INTERSYSTEM CROSSING PATHWAYS
MATRIX RENORMALIZATION-GROUP
QUANTUM-CLASSICAL DYNAMICS
NEURAL-NETWORK POTENTIALS
SURFACE-HOPPING DYNAMICS
EMPIRICAL FORCE-FIELD
Electronic Structure
Ab initio molecular dynamics
Excited States
Theoretical chemistry
Simulation
Photochemistry

Access to Document

10.3390/molecules22010049Licence: CC BY 4.0

http://phaidra.univie.ac.at/o:528093Licence: CC BY 4.0

Cite this

@article{96fea0c987194e2e84da9a1c3967ee0a,

title = "Challenges in Simulating Light-Induced Processes in DNA",

keywords = "DNA, photochemistry, excited states, simulation, electronic structure, ab initio molecular dynamics, QM/MM, theoretical chemistry, EXCITED-STATE DYNAMICS, DENSITY-FUNCTIONAL THEORY, INITIO MOLECULAR-DYNAMICS, RESOLVED PHOTOELECTRON-SPECTROSCOPY, INTERSYSTEM CROSSING PATHWAYS, MATRIX RENORMALIZATION-GROUP, QUANTUM-CLASSICAL DYNAMICS, NEURAL-NETWORK POTENTIALS, SURFACE-HOPPING DYNAMICS, EMPIRICAL FORCE-FIELD, Electronic Structure, Ab initio molecular dynamics, Excited States, Theoretical chemistry, Simulation, Photochemistry",

author = "Philipp Marquetand and \{Nogueira Perez\}, \{Juan Jose\} and Sebastian Mai and Felix Plasser and Leticia Gonzalez",

note = "Publisher Copyright: {\textcopyright} 2016 by the authors; licensee MDPI, Basel, Switzerland.",

year = "2017",

month = jan,

doi = "10.3390/molecules22010049",

language = "English",

volume = "22",

journal = "Molecules",

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T1 - Challenges in Simulating Light-Induced Processes in DNA

AU - Marquetand, Philipp

AU - Nogueira Perez, Juan Jose

AU - Mai, Sebastian

AU - Plasser, Felix

AU - Gonzalez, Leticia

PY - 2017/1

Y1 - 2017/1

KW - DNA

KW - photochemistry

KW - excited states

KW - simulation

KW - electronic structure

KW - ab initio molecular dynamics

KW - QM/MM

KW - theoretical chemistry

KW - EXCITED-STATE DYNAMICS

KW - DENSITY-FUNCTIONAL THEORY

KW - INITIO MOLECULAR-DYNAMICS

KW - RESOLVED PHOTOELECTRON-SPECTROSCOPY

KW - INTERSYSTEM CROSSING PATHWAYS

KW - MATRIX RENORMALIZATION-GROUP

KW - QUANTUM-CLASSICAL DYNAMICS

KW - NEURAL-NETWORK POTENTIALS

KW - SURFACE-HOPPING DYNAMICS

KW - EMPIRICAL FORCE-FIELD

KW - Electronic Structure

KW - Ab initio molecular dynamics

KW - Excited States

KW - Theoretical chemistry

KW - Simulation

KW - Photochemistry

UR - https://www.scopus.com/pages/publications/85009494266

U2 - 10.3390/molecules22010049

DO - 10.3390/molecules22010049

M3 - Article

SN - 1420-3049

VL - 22

JO - Molecules

JF - Molecules

IS - 1

M1 - 49

ER -

Challenges in Simulating Light-Induced Processes in DNA

Funding

Austrian Fields of Science 2012

Keywords

Access to Document

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