Nonadiabatic Coupling in Trajectory Surface Hopping: How Approximations Impact Excited-State Reaction Dynamics
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Title
Nonadiabatic Coupling in Trajectory Surface Hopping: How Approximations Impact Excited-State Reaction Dynamics
Authors
Keywords
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Journal
Journal of Chemical Theory and Computation
Volume 19, Issue 6, Pages 1827-1842
Publisher
American Chemical Society (ACS)
Online
2023-03-11
DOI
10.1021/acs.jctc.2c00968
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Note: Only part of the references are listed.- Nonadiabatic Dynamics Algorithms with Only Potential Energies and Gradients: Curvature-Driven Coherent Switching with Decay of Mixing and Curvature-Driven Trajectory Surface Hopping
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- Nonadiabatic Dynamics Simulation of the Wavelength-Dependent Photochemistry of Azobenzene Excited to the nπ* and ππ* Excited States
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- (2019) Sinval F. Sousa et al. INTERNATIONAL JOURNAL OF PHOTOENERGY
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- (2019) Anand Chandrasekaran et al. npj Computational Materials
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- (2019) Lan Nguyen Tran et al. Journal of Chemical Theory and Computation
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- (2019) Dario Cambié et al. ANGEWANDTE CHEMIE-INTERNATIONAL EDITION
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- (2019) Ignacio Fdez. Galván et al. Journal of Chemical Theory and Computation
- The TensorMol-0.1 model chemistry: a neural network augmented with long-range physics
- (2018) Kun Yao et al. Chemical Science
- Small near-infrared photochromic protein for photoacoustic multi-contrast imaging and detection of protein interactions in vivo
- (2018) Lei Li et al. Nature Communications
- Nonadiabatic dynamics: The SHARC approach
- (2018) Sebastian Mai et al. Wiley Interdisciplinary Reviews-Computational Molecular Science
- Practical approximation of the non-adiabatic coupling terms for same-symmetry interstate crossings by using adiabatic potential energies only
- (2017) JOURNAL OF CHEMICAL PHYSICS
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- (2016) Joseph E. Subotnik et al. Annual Review of Physical Chemistry
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- (2016) Felix Plasser et al. Journal of Chemical Theory and Computation
- Flexible non-volatile optical memory thin-film transistor device with over 256 distinct levels based on an organic bicomponent blend
- (2016) Tim Leydecker et al. Nature Nanotechnology
- Fast photodynamics of azobenzene probed by scanning excited-state potential energy surfaces using slow spectroscopy
- (2015) Eric M. M. Tan et al. Nature Communications
- Photoisomerization Dynamics and Pathways of trans- and cis-Azobenzene in Solution from Broadband Femtosecond Spectroscopies and Calculations
- (2014) M. Quick et al. JOURNAL OF PHYSICAL CHEMISTRY B
- Reversible Photochemical Control of Singlet Oxygen Generation Using Diarylethene Photochromic Switches
- (2014) Lili Hou et al. JOURNAL OF THE AMERICAN CHEMICAL SOCIETY
- Photopharmacology: Beyond Proof of Principle
- (2014) Willem A. Velema et al. JOURNAL OF THE AMERICAN CHEMICAL SOCIETY
- Direct diabatization of electronic states by the fourfold-way: Including dynamical correlation by multi-configuration quasidegenerate perturbation theory with complete active space self-consistent-field diabatic molecular orbitals
- (2013) Ke R. Yang et al. CHEMICAL PHYSICS LETTERS
- Spiropyran-based dynamic materials
- (2013) Rafal Klajn CHEMICAL SOCIETY REVIEWS
- Stimuli-responsive nanocarriers for drug delivery
- (2013) Simona Mura et al. NATURE MATERIALS
- Newton-X: a surface-hopping program for nonadiabatic molecular dynamics
- (2013) Mario Barbatti et al. Wiley Interdisciplinary Reviews-Computational Molecular Science
- Surface hopping dynamics using a locally diabatic formalism: Charge transfer in the ethylene dimer cation and excited state dynamics in the 2-pyridone dimer
- (2012) Felix Plasser et al. JOURNAL OF CHEMICAL PHYSICS
- SHARC:ab InitioMolecular Dynamics with Surface Hopping in the Adiabatic Representation Including Arbitrary Couplings
- (2011) Martin Richter et al. Journal of Chemical Theory and Computation
- Nonadiabatic Molecular Dynamics Study of thecis–transPhotoisomerization of Azobenzene Excited to theS1State
- (2011) Marek Pederzoli et al. JOURNAL OF PHYSICAL CHEMISTRY A
- A review of solar photovoltaic technologies
- (2011) Bhubaneswari Parida et al. RENEWABLE & SUSTAINABLE ENERGY REVIEWS
- Excited-state dynamics
- (2011) Benjamin Lasorne et al. Wiley Interdisciplinary Reviews-Computational Molecular Science
- Nonadiabatic dynamics with trajectory surface hopping method
- (2011) Mario Barbatti Wiley Interdisciplinary Reviews-Computational Molecular Science
- Photodynamics of Azomethane: A Nonadiabatic Surface-Hopping Study†
- (2010) Bernhard Sellner et al. JOURNAL OF PHYSICAL CHEMISTRY A
- Azomethane: Nonadiabatic Photodynamical Simulations in Solution
- (2010) Matthias Ruckenbauer et al. JOURNAL OF PHYSICAL CHEMISTRY A
- Photochemical Reaction Dynamics of the Primary Event of Vision Studied by Means of a Hybrid Molecular Simulation
- (2009) Shigehiko Hayashi et al. BIOPHYSICAL JOURNAL
- Green Chemistry: Principles and Practice
- (2009) Paul Anastas et al. CHEMICAL SOCIETY REVIEWS
- Implementation of surface hopping molecular dynamics using semiempirical methods
- (2008) E. Fabiano et al. CHEMICAL PHYSICS
- Optimization of mixed quantum-classical dynamics: Time-derivative coupling terms and selected couplings
- (2008) Jiri Pittner et al. CHEMICAL PHYSICS
- Single switch surface hopping for a model of pyrazine
- (2008) Caroline Lasser et al. JOURNAL OF CHEMICAL PHYSICS
- Single switch surface hopping for molecular dynamics with transitions
- (2008) Clotilde Fermanian Kammerer et al. JOURNAL OF CHEMICAL PHYSICS
- Photochemical Conversion of Solar Energy
- (2007) Vincenzo Balzani et al. ChemSusChem
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