An ab initio multiple cloning approach for the simulation of photoinduced dynamics in conjugated molecules

Victor M. Freixas, Sebastian Fernandez-Alberti, Dmitry V. Makhov, Sergei Tretiak and Dmitrii Shalashilin

Phys. Chem. Chem. Phys., 2018, 20, 17762
DOI: 10.1039/C8CP02321B

Theory and modeling of light-matter interactions in chemistry: current and future

Braden M. Weight, Xinyang Li and Yu Zhang

Phys. Chem. Chem. Phys., 2023, 25, 31554
DOI: 10.1039/D3CP01415K

Introductory lecture: advances in ion spectroscopy: from astrophysics to biology

Helen J. Zeng, Nan Yang and Mark A. Johnson

Faraday Discuss., 2019, 217, 8
DOI: 10.1039/C9FD00030E

Ultrafast photodissociation dynamics of 2-ethylpyrrole: adding insight to experiment with ab initio multiple cloning

James A. Green, Dmitry V. Makhov, Neil C. Cole-Filipiak, Christopher Symonds, Vasilios G. Stavros and Dmitrii V. Shalashilin

Phys. Chem. Chem. Phys., 2019, 21, 3832
DOI: 10.1039/C8CP06359A

Ultrafast photodissociation dynamics of pyrazole, imidazole and their deuterated derivatives using ab initio multiple cloning

Christopher C. Symonds, Dmitry V. Makhov, Neil C. Cole-Filipiak, James A. Green, Vasilios G. Stavros and Dmitrii V. Shalashilin

Phys. Chem. Chem. Phys., 2019, 21, 9987
DOI: 10.1039/C9CP00039A

An Ab Initio Multiple Cloning Method for Non-Adiabatic Excited-State Molecular Dynamics in NWChem

Huajing Song, Victor M. Freixas, Sebastian Fernandez-Alberti, Alexander J. White, Yu Zhang, Shaul Mukamel, Niranjan Govind and Sergei Tretiak

J. Chem. Theory Comput., 2021, 17, 3629
DOI: 10.1021/acs.jctc.1c00131

Ab Initio Nonadiabatic Quantum Molecular Dynamics

Basile F. E. Curchod and Todd J. Martínez

Chem. Rev., 2018, 118, 3305
DOI: 10.1021/acs.chemrev.7b00423

Ultrafast Dissociation Dynamics of 2-Ethylpyrrole

Neil C. Cole-Filipiak, Michael Staniforth, Natércia d. N. Rodrigues, Yoann Peperstraete and Vasilios G. Stavros

J. Phys. Chem. A, 2017, 121, 969
DOI: 10.1021/acs.jpca.6b12228

Fundamental Limits on Spatial Resolution in Ultrafast X-ray Diffraction

Adam Kirrander and Peter Weber

Applied Sciences, 2017, 7, 534
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Recent Advances and Perspectives on Nonadiabatic Mixed Quantum–Classical Dynamics

Rachel Crespo-Otero and Mario Barbatti

Chem. Rev., 2018, 118, 7026
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NWChem: Recent and Ongoing Developments

Daniel Mejia-Rodriguez, Edoardo Aprà, Jochen Autschbach, Nicholas P. Bauman, Eric J. Bylaska, Niranjan Govind, Jeff R. Hammond, Karol Kowalski, Alexander Kunitsa, Ajay Panyala, Bo Peng, John J. Rehr, Huajing Song, Sergei Tretiak, Marat Valiev and Fernando D. Vila

J. Chem. Theory Comput., 2023, 19, 7077
DOI: 10.1021/acs.jctc.3c00421

Photoinduced non-adiabatic energy transfer pathways in dendrimer building blocks

V. M. Freixas, D. Ondarse-Alvarez, S. Tretiak, D. V. Makhov, D. V. Shalashilin and S. Fernandez-Alberti

The Journal of Chemical Physics, 2019, 150
DOI: 10.1063/1.5086680

Non-adiabatic Excited-State Molecular Dynamics: Theory and Applications for Modeling Photophysics in Extended Molecular Materials

Tammie R. Nelson, Alexander J. White, Josiah A. Bjorgaard, Andrew E. Sifain, Yu Zhang, Benjamin Nebgen, Sebastian Fernandez-Alberti, Dmitry Mozyrsky, Adrian E. Roitberg and Sergei Tretiak

Chem. Rev., 2020, 120, 2215
DOI: 10.1021/acs.chemrev.9b00447

Real-time non-adiabatic dynamics in the one-dimensional Holstein model: Trajectory-based vs exact methods

M. ten Brink, S. Gräber, M. Hopjan, D. Jansen, J. Stolpp, F. Heidrich-Meisner and P. E. Blöchl

The Journal of Chemical Physics, 2022, 156
DOI: 10.1063/5.0092063

Full wave function cloning for improving convergence of the multiconfigurational Ehrenfest method: Tests in the zero-temperature spin-boson model regime

Ryan Brook, Christopher Symonds and Dmitrii V. Shalashilin

The Journal of Chemical Physics, 2024, 161
DOI: 10.1063/5.0221184

Coherence in Chemistry: Foundations and Frontiers

Jonathan D. Schultz, Jonathon L. Yuly, Eric A. Arsenault, Kelsey Parker, Sutirtha N. Chowdhury, Reshmi Dani, Sohang Kundu, Hanggai Nuomin, Zhendian Zhang, Jesús Valdiviezo, Peng Zhang, Kaydren Orcutt, Seogjoo J. Jang, Graham R. Fleming, Nancy Makri, Jennifer P. Ogilvie, Michael J. Therien, Michael R. Wasielewski and David N. Beratan

Chem. Rev., 2024, 124, 11641
DOI: 10.1021/acs.chemrev.3c00643

A b initio quantum direct dynamics simulations of ultrafast photochemistry with Multiconfigurational Ehrenfest approach

Dmitry V. Makhov, Christopher Symonds, Sebastian Fernandez-Alberti and Dmitrii V. Shalashilin

Chemical Physics, 2017, 493, 200
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Floquet Hamiltonian for incorporating electronic excitation by a laser pulse into simulations of non-adiabatic dynamics

Dmitry V. Makhov and Dmitrii V. Shalashilin

Chemical Physics, 2018, 515, 46
DOI: 10.1016/j.chemphys.2018.07.048

Perspective: Vibronic Coupling Potentials for Trajectory-Based Excited-State Dynamics

Sandra Gómez, Patricia Vindel-Zandbergen, Dilara Farkhutdinova and Leticia González

J. Chem. Theory Comput., 2025, 21, 8634
DOI: 10.1021/acs.jctc.5c01002

A new perspective for nonadiabatic dynamics with phase space mapping models

Xin He and Jian Liu