Ultrafast pre-solvated dodecane hole capture and subsequent damage of used nuclear fuel extraction ligands DEHBA, DEHiBA, HONTA, CMPO, HEH[EHP] and TBP

Rupali G. Deokar and Andrew R. Cook

Phys. Chem. Chem. Phys., 2025, 27, 8110
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Addressing electronic and dynamical evolution of molecules and molecular clusters: DFTB simulations of energy relaxation in polycyclic aromatic hydrocarbons

Mathias Rapacioli, Maysa Yusef Buey and Fernand Spiegelman

Phys. Chem. Chem. Phys., 2024, 26, 1499
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Early-stage oxidation and subsequent damage of the used nuclear fuel extractant TODGA; electron pulse radiolysis and theoretical insights

Rupali G. Deokar and Andrew R. Cook

Phys. Chem. Chem. Phys., 2024, 26, 29060
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Multiscale molecular modelling: from electronic structure to dynamics of nanosystems and beyond

Dennis R. Salahub

Phys. Chem. Chem. Phys., 2022, 24, 9051
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Modulation of the Directionality of Hole Transfer between the Base and the Sugar-Phosphate Backbone in DNA with the Number of Sulfur Atoms in the Phosphate Group

Sergey A. Denisov, Samuel Ward, Viacheslav Shcherbakov, Alexander D. Stark, Renata Kaczmarek, Ewa Radzikowska-Cieciura, Dipra Debnath, Taisiya Jacobs, Anil Kumar, Michael D. Sevilla, Pascal Pernot, Roman Dembinski, Mehran Mostafavi and Amitava Adhikary

J. Phys. Chem. B, 2022, 126, 430
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A multi-GPU implementation of Real-Time Time-Dependent Auxiliary Density Functional Theory for the investigation of nanosystems irradiations

Pablo Antonio Martínez, Theresa Vock, Liliane Racha Kharchi, Jesus Nain Pedroza-Montero, Xiaojing Wu, Karim Hasnaoui and Aurélien de la Lande

Computer Physics Communications, 2024, 295, 108946
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Reliability and performances of real-time time-dependent auxiliary density functional theory

Rika Tandiana, Carine Clavaguéra, Karim Hasnaoui, Jesús Naín Pedroza-Montero and Aurélien de la Lande

Theor Chem Acc, 2021, 140
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Current status of deMon2k for the investigation of the early stages of matter irradiation by time-dependent DFT approaches

Karwan A. Omar, Feven A. Korsaye, Rika Tandiana, Damien Tolu, Jean Deviers, Xiaojing Wu, Angela Parise, Aurelio Alvarez-Ibarra, Felix Moncada, Jesus Nain Pedroza-Montero, Daniel Mejía-Rodriguez, Nguyen-Thi Van-Oanh, Fabien Cailliez, Carine Clavaguéra, Karim Hasnaoui and Aurélien de la Lande

Eur. Phys. J. Spec. Top., 2023, 232, 2167
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Irradiation of Plutonium Tributyl Phosphate Complexes by Ionizing Alpha Particles: A Computational Study

Damien Tolu, Dominique Guillaumont and Aurélien de la Lande

J. Phys. Chem. A, 2023, 127, 7045
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Self-assembly for hybrid biomaterial of uridine monophosphate to enhance the optical phenomena

Maroof Ahmad Khan, Yanhong Zhu, Shehwas Kalsoom, Mubashar Ilyas, Maria Zernab, Muhammad Ashraf, Muhammad Javed Iqbal, Muhammad Younis, Pengfei Wang, Umer Younis, Javed Iqbal and Hui Li

Chem. Pap., 2023, 77, 1843
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Secondary Electron Attachment-Induced Radiation Damage to Genetic Materials

Jishnu Narayanan S J, Divya Tripathi, Pooja Verma, Amitava Adhikary and Achintya Kumar Dutta

ACS Omega, 2023, 8, 10669
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