Cover Image

Quantum Chemical and Trajectory Surface Hopping Molecular Dynamics Study of Iodine-based BODIPY Photosensitizer

Fuente: arXiv

Saved in:

Bibliographic Details
Main Authors:	Baig, Mirza Wasif, Pederzoli, Marek, Kývala, Mojmír, Pittner, Jiří
Format:	Preprint
Published:	2024
Subjects:	Chemical Physics
Online Access:	Acceder al recurso
Tags:	Add Tag No Tags, Be the first to tag this record!

Similar Items

Quantum Chemical and Trajectory Surface Hopping Molecular Dynamics Study of Iodine‐Based BODIPY Photosensitizer
by: Mirza Wasif Baig, et al.
Published: (2025)

Effect of strength of gravitational field on the rate of chemical reactions
by: Baig, Mirza Wasif
Published: (2017)

A simple approach to rotationally invariant machine learning of avector quantity
by: Martinka, Jakub, et al.
Published: (2024)

Flexible Framework for Surface Hopping: From Hybrid Schemes for Machine Learning to Benchmarkable Nonadiabatic Dynamics
by: Martinka, Jakub, et al.
Published: (2025)

Spin-free orbital entropy, mutual information, and correlation analysis
by: Pittner, Jiri
Published: (2025)

Accelerated Surface Hopping via Scaling the Spin--Orbit Coupling: Opportunities for Machine Learning
by: Martinka, Jakub, et al.
Published: (2026)

Solvent Effects on Triplet Yields in BODIPY-Based Photosensitizers
by: Escalante, Leonardo Coello, et al.
Published: (2026)

Slater-Condon Rules and Spin-Orbit Couplings: 2-(2-(2,5-Dimethoxybenzylidene)hydrazineyl)-4-(trifluoromethyl)thiazole a test case
by: Mehmood, Hasnain, et al.
Published: (2025)

Trajectory Surface Hopping with Tight Binding Density Functional Theory applied to Molecular Motors
by: Mirón, Gonzalo Díaz, et al.
Published: (2024)

Which Electronic Structure Method to Choose in Trajectory Surface Hopping Dynamics Simulations? Azomethane as a Case Study
by: Papineau, Thomas V., et al.
Published: (2024)

Hilbert space multireference coupled clusters tailored by matrix product states
by: Demel, Ondrej, et al.
Published: (2023)

Relativistic and gravitational transformations in electrochemistry and nuclear magnetic resonance spectroscopy
by: Baig, Mirza Wasif
Published: (2018)

DMRG-tailored coupled cluster method in the 4c-relativistic domain: General implementation and application to the NUHFI and NUF$_3$ molecules
by: Višňák, Jakub, et al.
Published: (2024)

A CASSCF/MRCI Trajectory Surface Hopping Simulation of the Photochemical Dynamics and the Gas Phase Ultrafast Electron Diffraction Patterns of Cyclobutanone
by: Miao, Xincheng, et al.
Published: (2024)

Quantum Quality with Classical Cost: Ab Initio Nonadiabatic Dynamics Simulations using the Mapping Approach to Surface Hopping
by: Mannouch, Jonathan R., et al.
Published: (2024)

Orbital Surface Hopping from Orbital Quantum-Classical Liouville Equation for Nonadiabatic Dynamics of Many-electron Systems
by: Ma, Yong-Tao, et al.
Published: (2024)

An Analysis of the Mapping Approach to Surface Hopping
by: Vavřín, Jan
Published: (2025)

Orbital Surface Hopping with an Electron Thermostat Yields Accurate Dynamics and Detailed Balance
by: Ma, Yongtao, et al.
Published: (2025)

Prediction Challenge: Simulating Rydberg Photoexcited Cyclobutanone with Surface Hopping Dynamics based on Different Electronic Structure Methods
by: Mukherjee, Saikat, et al.
Published: (2024)

Electronic Strong Coupling of Gas-Phase Molecular Iodine
by: Nelson, Jane C., et al.
Published: (2026)

Unsupervised identification of crystal defects from atomistic potential descriptors
by: Kývala, Lukáš, et al.
Published: (2024)

Two-Mode Floquet Fewest Switches Surface Hopping for Nonadiabatic Dynamics Driven by Two-Frequency Laser Fields
by: Han, Jiayue, et al.
Published: (2026)

TDDFT Gradients and Nonadiabatic Couplings with Minimal Auxiliary Basis Set Approximation for Fewest-Switches Surface Hopping Dynamics
by: Fan, Cheng, et al.
Published: (2026)

A Size-Consistent Multi-State Mapping Approach to Surface Hopping
by: Lawrence, Joseph E., et al.
Published: (2024)

Topological Quantum Molecular Dynamics
by: Xie, Yujuan, et al.
Published: (2025)

Simulating Molecular Single Vibronic Level Fluorescence Spectra with ab initio Hagedorn Wavepacket Dynamics
by: Zhang, Zhan Tong, et al.
Published: (2024)

A Descriptor Is All You Need: Accurate Machine Learning of Nonadiabatic Coupling Vectors
by: Martinka, Jakub, et al.
Published: (2025)

$Δ$ADAPT-VQE: Toward Accurate Calculation of Excitation Energies on Quantum Computers for BODIPY Molecules With Application in Photodynamic Therapy
by: Nykänen, Anton, et al.
Published: (2024)

Frustrated hops in Ring Polymer Surface Hopping: Real-time dynamics and detailed balance
by: Limbu, Dil K., et al.
Published: (2023)

Learning Optimal Decoherence Time Formulas for Surface Hopping Simulation of High-Dimensional Scattering
by: Shao, Cancan, et al.
Published: (2025)

Molecular Quantum Chemical Data Sets and Databases for Machine Learning Potentials
by: Ullah, Arif, et al.
Published: (2024)

Diagonal Born-Oppenheimer Corrections in Condensed-Phase Ring Polymer Surface Hopping
by: Limbu, Dil K., et al.
Published: (2025)

Theoretical Study of Iridium-based PDT Photosensitizers for Improving Two-Photon Absorption, Triplet Lifetime and Lipophilicity through Ligand Tuning
by: Matyusup, Aynur, et al.
Published: (2026)

The Molecular Quantum electro-Dynamics Research Group in Budapest
by: Matyus, Edit
Published: (2025)

Ultrafast Photochemistry and Electron Diffraction for Cyclobutanone in the S2 State: Surface Hopping with Time-Dependent Density Functional Theory
by: Miller, Ericka Roy, et al.
Published: (2024)

Auto-WHATMD : Automated Wasserstein-based High-dimensional feature extraction Analysis of Trajectories from Molecular Dynamics
by: Asano, Sosuke, et al.
Published: (2026)

Bromine and Iodine in Atmospheric Mercury Oxidation
by: Bager, Svend L., et al.
Published: (2024)

Electronic Friction Near Metal Surface: Incorporating Nuclear Quantum Effect with Ring Polymer Molecular Dynamics
by: Bi, Rui-Hao, et al.
Published: (2023)

Design Principles for Singlet Fission in Aza-BODIPY Dimers: Spacer-Controlled Electronic Structure and Energy Ordering
by: Goyal, Sophiya, et al.
Published: (2026)

Using a multistate Mapping Approach to Surface Hopping to predict the Ultrafast Electron Diffraction signal of gas-phase cyclobutanone
by: Hutton, Lewis, et al.
Published: (2024)