Analysis of trajectory similarity and configuration similarity in on-the-fly surface-hopping simulation on multi-channel nonadiabatic photoisomerization dynamics
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Title
Analysis of trajectory similarity and configuration similarity in on-the-fly surface-hopping simulation on multi-channel nonadiabatic photoisomerization dynamics
Authors
Keywords
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Journal
JOURNAL OF CHEMICAL PHYSICS
Volume 149, Issue 24, Pages 244104
Publisher
AIP Publishing
Online
2018-12-27
DOI
10.1063/1.5048049
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Note: Only part of the references are listed.- Recent Advances and Perspectives on Nonadiabatic Mixed Quantum–Classical Dynamics
- (2018) Rachel Crespo-Otero et al. CHEMICAL REVIEWS
- Ab Initio Nonadiabatic Quantum Molecular Dynamics
- (2018) Basile F. E. Curchod et al. CHEMICAL REVIEWS
- Full Quantum Dynamics Simulation of a Realistic Molecular System Using the Adaptive Time-Dependent Density Matrix Renormalization Group Method
- (2018) Yao Yao et al. Journal of Physical Chemistry Letters
- Deep Potential Molecular Dynamics: A Scalable Model with the Accuracy of Quantum Mechanics
- (2018) Linfeng Zhang et al. PHYSICAL REVIEW LETTERS
- Nonadiabatic dynamics: The SHARC approach
- (2018) Sebastian Mai et al. Wiley Interdisciplinary Reviews-Computational Molecular Science
- Constructing Grids for Molecular Quantum Dynamics Using an Autoencoder
- (2017) Julius P. P. Zauleck et al. Journal of Chemical Theory and Computation
- Correction to Analysis of the Geometrical Evolution in On-the-Fly Surface-Hopping Nonadiabatic Dynamics with Machine Learning Dimensionality Reduction Approaches: Classical Multidimensional Scaling and Isometric Feature Mapping
- (2017) Xusong Li et al. Journal of Chemical Theory and Computation
- Analysis of the Geometrical Evolution in On-the-Fly Surface-Hopping Nonadiabatic Dynamics with Machine Learning Dimensionality Reduction Approaches: Classical Multidimensional Scaling and Isometric Feature Mapping
- (2017) Xusong Li et al. Journal of Chemical Theory and Computation
- On-the-Fly CASPT2 Surface-Hopping Dynamics
- (2017) Jae Woo Park et al. Journal of Chemical Theory and Computation
- Trajectory Surface-Hopping Dynamics Including Intersystem Crossing in [Ru(bpy)3]2+
- (2017) Andrew J. Atkins et al. Journal of Physical Chemistry Letters
- Ab Initio Nonadiabatic Dynamics with Coupled Trajectories: A Rigorous Approach to Quantum (De)Coherence
- (2017) Seung Kyu Min et al. Journal of Physical Chemistry Letters
- Nonadiabatic dynamics simulation of keto isocytosine: a comparison of dynamical performance of different electronic-structure methods
- (2017) Deping Hu et al. PHYSICAL CHEMISTRY CHEMICAL PHYSICS
- Photophysics of a copper phenanthroline elucidated by trajectory and wavepacket-based quantum dynamics: a synergetic approach
- (2017) G. Capano et al. PHYSICAL CHEMISTRY CHEMICAL PHYSICS
- How Photoisomerization Drives Peptide Folding and Unfolding: Insights from QM/MM and MM Dynamics Simulations
- (2016) Shu-Hua Xia et al. ANGEWANDTE CHEMIE-INTERNATIONAL EDITION
- A review of moving object trajectory clustering algorithms
- (2016) Guan Yuan et al. ARTIFICIAL INTELLIGENCE REVIEW
- Review and Perspective for Distance-Based Clustering of Vehicle Trajectories
- (2016) Philippe C. Besse et al. IEEE TRANSACTIONS ON INTELLIGENT TRANSPORTATION SYSTEMS
- Two New Methods To Generate Internal Coordinates for Molecular Wave Packet Dynamics in Reduced Dimensions
- (2016) Julius P. P. Zauleck et al. Journal of Chemical Theory and Computation
- Machine Learning Based Dimensionality Reduction Facilitates Ligand Diffusion Paths Assessment: A Case of Cytochrome P450cam
- (2016) J. Rydzewski et al. Journal of Chemical Theory and Computation
- Coherence-Controlled Nonadiabatic Dynamics via State-Space Decomposition: A Consistent Way To Incorporate Ehrenfest and Born–Oppenheimer-Like Treatments of Nuclear Motion
- (2016) Guohua Tao Journal of Physical Chemistry Letters
- Recent Progress in Surface Hopping: 2011–2015
- (2016) Linjun Wang et al. Journal of Physical Chemistry Letters
- Nonadiabatic dynamics and photoisomerization of biomimetic photoswitches
- (2015) Deping Hu et al. CHEMICAL PHYSICS
- Light-Driven and Phonon-Assisted Dynamics in Organic and Semiconductor Nanostructures
- (2015) Svetlana Kilina et al. CHEMICAL REVIEWS
- Nonadiabatic nuclear dynamics of the ammonia cation studied by surface hopping classical trajectory calculations
- (2015) Andrey K. Belyaev et al. JOURNAL OF CHEMICAL PHYSICS
- Molecular simulation of homogeneous nucleation of crystals of an ionic liquid from the melt
- (2015) Xiaoxia He et al. JOURNAL OF CHEMICAL PHYSICS
- A general method for molecular modeling of nucleation from the melt
- (2015) Erik E. Santiso et al. JOURNAL OF CHEMICAL PHYSICS
- Correction to An On-the-Fly Surface-Hopping Program JADE for Nonadiabatic Molecular Dynamics of Polyatomic Systems: Implementation and Applications
- (2015) Likai Du et al. Journal of Chemical Theory and Computation
- An On-the-Fly Surface-Hopping Program JADE for Nonadiabatic Molecular Dynamics of Polyatomic Systems: Implementation and Applications
- (2015) Likai Du et al. Journal of Chemical Theory and Computation
- A Practical Diabatisation Scheme for Use with the Direct-Dynamics Variational Multi-Configuration Gaussian Method
- (2015) Gareth W. Richings et al. JOURNAL OF PHYSICAL CHEMISTRY A
- Exciton–vibrational coupling in the dynamics and spectroscopy of Frenkel excitons in molecular aggregates
- (2015) M. Schröter et al. PHYSICS REPORTS-REVIEW SECTION OF PHYSICS LETTERS
- Path Similarity Analysis: A Method for Quantifying Macromolecular Pathways
- (2015) Sean L. Seyler et al. PLoS Computational Biology
- Landau–Zener type surface hopping algorithms
- (2014) Andrey K. Belyaev et al. JOURNAL OF CHEMICAL PHYSICS
- Trajectory-based nonadiabatic molecular dynamics without calculating nonadiabatic coupling in the avoided crossing case: trans ↔ cis photoisomerization in azobenzene
- (2014) Le Yu et al. PHYSICAL CHEMISTRY CHEMICAL PHYSICS
- Discovering Mountain Passes via Torchlight: Methods for the Definition of Reaction Coordinates and Pathways in Complex Macromolecular Reactions
- (2013) Mary A. Rohrdanz et al. Annual Review of Physical Chemistry
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- (2013) Alexey V. Akimov et al. CHEMICAL REVIEWS
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- (2013) Nicholas Musolino et al. JOURNAL OF CHEMICAL PHYSICS
- Symmetrical Windowing for Quantum States in Quasi-Classical Trajectory Simulations
- (2013) Stephen J. Cotton et al. JOURNAL OF PHYSICAL CHEMISTRY A
- Tracking of the Molecular Motion in the Primary Event of Photoinduced Reactions of a Phytochromobilin Model
- (2013) Xuhui Zhuang et al. JOURNAL OF PHYSICAL CHEMISTRY B
- On representing chemical environments
- (2013) Albert P. Bartók et al. PHYSICAL REVIEW B
- Semiclassical Monte-Carlo approach for modelling non-adiabatic dynamics in extended molecules
- (2013) Vyacheslav N. Gorshkov et al. Nature Communications
- Newton-X: a surface-hopping program for nonadiabatic molecular dynamics
- (2013) Mario Barbatti et al. Wiley Interdisciplinary Reviews-Computational Molecular Science
- Nonlinear dimensionality reduction for nonadiabatic dynamics: The influence of conical intersection topography on population transfer rates
- (2012) Aaron M. Virshup et al. JOURNAL OF CHEMICAL PHYSICS
- On-the-fly ab initio molecular dynamics with multiconfigurational Ehrenfest method
- (2012) Kenichiro Saita et al. JOURNAL OF CHEMICAL PHYSICS
- Perspective: Nonadiabatic dynamics theory
- (2012) John C. Tully JOURNAL OF CHEMICAL PHYSICS
- Nonadiabatic Decay Dynamics of a Benzylidene Malononitrile
- (2012) Zhenggang Lan et al. JOURNAL OF PHYSICAL CHEMISTRY A
- Using sketch-map coordinates to analyze and bias molecular dynamics simulations
- (2012) G. A. Tribello et al. PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA
- Fundamental Approaches to Nonadiabaticity: Toward a Chemical Theory beyond the Born–Oppenheimer Paradigm
- (2011) Takehiro Yonehara et al. CHEMICAL REVIEWS
- Polymer reversal rate calculated via locally scaled diffusion map
- (2011) Wenwei Zheng et al. JOURNAL OF CHEMICAL PHYSICS
- Determination of reaction coordinates via locally scaled diffusion map
- (2011) Mary A. Rohrdanz et al. JOURNAL OF CHEMICAL PHYSICS
- Simultaneous-trajectory surface hopping: A parameter-free algorithm for implementing decoherence in nonadiabatic dynamics
- (2011) Neil Shenvi 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
- MDAnalysis: A toolkit for the analysis of molecular dynamics simulations
- (2011) Naveen Michaud-Agrawal et al. JOURNAL OF COMPUTATIONAL CHEMISTRY
- Chiral Pathways and Periodic Decay in cis-Azobenzene Photodynamics
- (2011) Oliver Weingart et al. Journal of Physical Chemistry Letters
- Product formation in rhodopsin by fast hydrogen motions
- (2011) Oliver Weingart et al. PHYSICAL CHEMISTRY CHEMICAL PHYSICS
- Trajectory-based solution of the nonadiabatic quantum dynamics equations: an on-the-fly approach for molecular dynamics simulations
- (2011) Basile F. E. Curchod et al. PHYSICAL CHEMISTRY CHEMICAL PHYSICS
- Simplifying the representation of complex free-energy landscapes using sketch-map
- (2011) Michele Ceriotti et al. PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA
- Density-based clustering
- (2011) Hans-Peter Kriegel et al. Wiley Interdisciplinary Reviews-Data Mining and Knowledge Discovery
- Augmented Ehrenfest dynamics yields a rate for surface hopping
- (2010) Joseph E. Subotnik JOURNAL OF CHEMICAL PHYSICS
- Conical intersection dynamics of the primary photoisomerization event in vision
- (2010) Dario Polli et al. NATURE
- Nonadiabatic Dynamics within Time-Dependent Density Functional Tight Binding Method†
- (2009) Roland Mitrić et al. JOURNAL OF PHYSICAL CHEMISTRY A
- Deciphering Intrinsic Deactivation/Isomerization Routes in a Phytochrome Chromophore Model
- (2009) Piero Altoè et al. JOURNAL OF PHYSICAL CHEMISTRY B
- On the primary event of phytochrome: quantum chemical comparison of photoreactions at C4, C10 and C15
- (2009) Bo Durbeej PHYSICAL CHEMISTRY CHEMICAL PHYSICS
- Implementation of surface hopping molecular dynamics using semiempirical methods
- (2008) E. Fabiano et al. CHEMICAL PHYSICS
- Nonadiabatic dynamics within the time dependent density functional theory: Ultrafast photodynamics in pyrazine
- (2008) Ute Werner et al. CHEMICAL PHYSICS
- Algorithmic decoherence time for decay-of-mixing non–Born–Oppenheimer dynamics
- (2008) Shu Chun Cheng et al. JOURNAL OF CHEMICAL PHYSICS
- Real-time, local basis-set implementation of time-dependent density functional theory for excited state dynamics simulations
- (2008) Sheng Meng et al. JOURNAL OF CHEMICAL PHYSICS
- Bicycle-Pedal Isomerization in a Rhodopsin Chromophore Model
- (2008) Igor Schapiro et al. JOURNAL OF THE AMERICAN CHEMICAL SOCIETY
- PROTEIN STRUCTURE–STRUCTURE ALIGNMENT WITH DISCRETE FRÉCHET DISTANCE
- (2008) MINGHUI JIANG et al. Journal of Bioinformatics and Computational Biology
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