Evaluation of Mixed Quantum-Classical Molecular Dynamics on cis‐Azobenzene Photoisomerization

2021 ◽  
Author(s):  
Diandong Tang ◽  
Lin Shen ◽  
Wei-hai Fang
Keyword(s):  
Molecular Dynamics ◽  
Electronic State ◽  
Quantitative Prediction ◽  
Surface Hopping ◽  
Ultrafast Processes ◽  
Nonadiabatic Transitions ◽  
Classical Molecular Dynamics ◽  
Molecular Dynamics Methods

The quantitative prediction on nonadiabatic transitions between different electronic state is important to understand ultrafast processes in photochemistry. A variety of mixed quantum-classical molecular dynamics methods such as surface hopping...

Adsorption of PAHs on interstellar ice viewed by classical molecular dynamics

2018 ◽  
Vol 20 (13) ◽  
pp. 8753-8764 ◽  
Author(s):  
Eric Michoulier ◽  
Jennifer A. Noble ◽  
Aude Simon ◽  
Joëlle Mascetti ◽  
Céline Toubin
Keyword(s):  
Molecular Dynamics ◽  
Low Temperature ◽  
Electronic State ◽  
Binding Energies ◽  
Ground Electronic State ◽  
Barrier Heights ◽  
Classical Molecular Dynamics ◽  
Interstellar Ice

The present work represents a complete description of PAH–ice interaction in the ground electronic state and at low temperature, providing the binding energies and barrier heights necessary to the ongoing improvement of astrochemical models.

Photophysics of BODIPY-Based Photosensitizer for Photodynamic Therapy: Surface Hopping and Classical Molecular Dynamics

2019 ◽  
Vol 15 (9) ◽  
pp. 5046-5057 ◽  
Author(s):  
Marek Pederzoli ◽  
Mirza Wasif Baig ◽  
Mojmír Kývala ◽  
Jiří Pittner ◽  
Lukasz Cwiklik
Keyword(s):  
Molecular Dynamics ◽  
Photodynamic Therapy ◽  
Surface Hopping ◽  
Classical Molecular Dynamics

FIRST PRINCIPLES MOLECULAR DYNAMICS INVOLVING EXCITED STATES AND NONADIABATIC TRANSITIONS

2002 ◽  
Vol 01 (02) ◽  
pp. 319-349 ◽  
Author(s):  
NIKOS L. DOLTSINIS ◽  
DOMINIK MARX
Keyword(s):  
Molecular Dynamics ◽  
Excited States ◽  
First Principles ◽  
Electronic Structure Theory ◽  
Structure Theory ◽  
Condensed Phases ◽  
Nonadiabatic Dynamics ◽  
Large Molecules ◽  
Nonadiabatic Transitions ◽  
Molecular Dynamics Methods

Extensions of traditional molecular dynamics to excited electronic states and non-Born–Oppenheimer dynamics are reviewed focusing on applicability to chemical reactions of large molecules, possibly in condensed phases. The latter imposes restrictions on both the level of accuracy of the underlying electronic structure theory and the treatment of nonadiabaticity. This review, therefore, exclusively deals with ab initio "on the fly" molecular dynamics methods. For the same reason, mainly mixed quantum-classical approaches to nonadiabatic dynamics are considered.

scholarly journals Bodipy-Based Photosensitizer for Photodynamic Therapy - Photophysics and Membrane Localisation Via Classical Molecular Dynamics and Surface Hopping

2020 ◽  
Vol 118 (3) ◽  
pp. 79a
Author(s):  
Lukasz Cwiklik ◽  
Marek Pederzoli ◽  
Mirza Wasif Baig ◽  
Mojmír Kývala ◽  
Jiří Jiří Pittner
Keyword(s):  
Molecular Dynamics ◽  
Photodynamic Therapy ◽  
Surface Hopping ◽  
Classical Molecular Dynamics

Molecular Dynamics Simulation of Femtosecond Pump-Probe Experiments on I2 in Ar Environments

2000 ◽  
Vol 214 (9) ◽  
Author(s):  
V.A. Ermoshin ◽  
V. Engel
Keyword(s):  
Molecular Dynamics ◽  
Molecular Dynamics Simulation ◽  
Dynamics Simulation ◽  
Time Resolved ◽  
Pump Probe ◽  
Classical Molecular Dynamics ◽  
Molecular Dynamics Methods

We present the application of classical molecular dynamics methods to the simulation of femtosecond time-resolved experiments. Choosing I

Predicting the properties of a new class of host–guest complexes: C60 fullerene and CB[9] cucurbituril

2014 ◽  
Vol 16 (41) ◽  
pp. 22823-22829 ◽  
Author(s):  
Eudes Fileti ◽  
Guilherme Colherinhas ◽  
Thaciana Malaspina
Keyword(s):  
Molecular Dynamics ◽  
Inclusion Complex ◽  
C60 Fullerene ◽  
Structure And Stability ◽  
New Class ◽  
Classical Molecular Dynamics ◽  
Molecular Dynamics Methods ◽  
Semi Empirical

DFT, semi-empirical and classical molecular dynamics methods were used to describe the structure and stability of the inclusion complex formed by the fullerene C60 and the cucurbituril CB[9].

A Conserved Asparagine in a Ubiquitin Conjugating Enzyme Positions the Substrate for Nucleophilic Attack

2018 ◽  
Author(s):  
Walker M. Jones ◽  
Aaron G. Davis ◽  
R. Hunter Wilson ◽  
Katherine L. Elliott ◽  
Isaiah Sumner
Keyword(s):  
Molecular Dynamics ◽  
Quantum Mechanics ◽  
Molecular Mechanics ◽  
Reaction Rates ◽  
Nucleophilic Attack ◽  
Classical Molecular Dynamics ◽  
Ubiquitin Conjugating Enzyme ◽  
Conjugating Enzyme

We present classical molecular dynamics (MD), Born-Oppenheimer molecular dynamics (BOMD), and hybrid quantum mechanics/molecular mechanics (QM/MM) data. MD was performed using the GPU accelerated pmemd module of the AMBER14MD package. BOMD was performed using CP2K version 2.6. The reaction rates in BOMD were accelerated using the Metadynamics method. QM/MM was performed using ONIOM in the Gaussian09 suite of programs. Relevant input files for BOMD and QM/MM are available.

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