NEXMD Software Package for Nonadiabatic Excited State Molecular Dynamics Simulations
Malone, Walter, Nebgen, Benjamin, White, Alexander, Zhang, Yu, Song, Huajing, Bjorgaard, Josiah A, Sifain, Andrew E, Rodriguez-Hernandez, Beatriz, Freixas, Victor M, Fernandez-Alberti, Sebastian, Roitberg, Adrian E, Nelson, Tammie R, Tretiak, Sergei
Published in Journal of chemical theory and computation (08.09.2020)
Published in Journal of chemical theory and computation (08.09.2020)
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Journal Article
Twisting Aromaticity and Photoinduced Dynamics in Hexapole Helicenes
Freixas, Victor M., Oldani, Nicolas, Tretiak, Sergei, Fernandez-Alberti, Sebastian
Published in The journal of physical chemistry letters (16.11.2023)
Published in The journal of physical chemistry letters (16.11.2023)
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Journal Article
Electronic Couplings versus Thermal Fluctuations in the Internal Conversion of Perylene Diimides: The Battle to Localize the Exciton
Oldani, Nicolas, Freixas, Victor M., Ondarse-Alvarez, Dianelys, Sharifzadeh, Sahar, Gibson, Tammie, Tretiak, Sergei, Fernandez-Alberti, Sebastian
Published in Journal of chemical theory and computation (23.07.2024)
Published in Journal of chemical theory and computation (23.07.2024)
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Journal Article
X‑ray and Optical Circular Dichroism as Local and Global Ultrafast Chiral Probes of [12]Helicene Racemization
Freixas, Victor M., Rouxel, Jérémy R., Nam, Yeonsig, Tretiak, Sergei, Govind, Niranjan, Mukamel, Shaul
Published in Journal of the American Chemical Society (27.09.2023)
Published in Journal of the American Chemical Society (27.09.2023)
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Journal Article
Vibronic Photoexcitation Dynamics of Perylene Diimide: Computational Insights
Negrin-Yuvero, Hassiel, Mukazhanova, Aliya, Freixas, Victor M, Tretiak, Sergei, Sharifzadeh, Sahar, Fernandez-Alberti, Sebastian
Published in The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory (10.02.2022)
Published in The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory (10.02.2022)
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Journal Article
An Ab Initio Multiple Cloning Method for Non-Adiabatic Excited-State Molecular Dynamics in NWChem
Song, Huajing, Freixas, Victor M, Fernandez-Alberti, Sebastian, White, Alexander J, Zhang, Yu, Mukamel, Shaul, Govind, Niranjan, Tretiak, Sergei
Published in Journal of chemical theory and computation (08.06.2021)
Published in Journal of chemical theory and computation (08.06.2021)
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Journal Article
Nonadiabatic Excited-State Molecular Dynamics Methodologies: Comparison and Convergence
Freixas, Victor M, White, Alexander J, Nelson, Tammie, Song, Huajing, Makhov, Dmitry V, Shalashilin, Dmitrii, Fernandez-Alberti, Sebastian, Tretiak, Sergei
Published in The journal of physical chemistry letters (25.03.2021)
Published in The journal of physical chemistry letters (25.03.2021)
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Journal Article
An ab initio multiple cloning approach for the simulation of photoinduced dynamics in conjugated molecules
Freixas, Victor M, Fernandez-Alberti, Sebastian, Makhov, Dmitry V, Tretiak, Sergei, Shalashilin, Dmitrii
Published in Physical chemistry chemical physics : PCCP (2018)
Published in Physical chemistry chemical physics : PCCP (2018)
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Journal Article
Exciton-vibrational dynamics induces efficient self-trapping in a substituted nanoring
Alfonso Hernandez, Laura, Freixas, Victor M, Rodriguez-Hernandez, Beatriz, Tretiak, Sergei, Fernandez-Alberti, Sebastian, Oldani, Nicolas
Published in Physical chemistry chemical physics : PCCP (12.10.2022)
Published in Physical chemistry chemical physics : PCCP (12.10.2022)
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Journal Article
Monitoring vibronic coherences and molecular aromaticity in photoexcited cyclooctatetraene with an X-ray probe: a simulation study
Nam, Yeonsig, Song, Huajing, Freixas, Victor M, Keefer, Daniel, Fernandez-Alberti, Sebastian, Lee, Jin Yong, Garavelli, Marco, Tretiak, Sergei, Mukamel, Shaul
Published in Chemical science (Cambridge) (15.03.2023)
Published in Chemical science (Cambridge) (15.03.2023)
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Journal Article
The impact of stacking and phonon environment on energy transfer in organic chromophores: computational insights
Mukazhanova, Aliya, Negrin-Yuvero, Hassiel, Freixas, Victor M, Tretiak, Sergei, Fernandez-Alberti, Sebastian, Sharifzadeh, Sahar
Published in Journal of materials chemistry. C, Materials for optical and electronic devices (27.04.2023)
Published in Journal of materials chemistry. C, Materials for optical and electronic devices (27.04.2023)
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Journal Article
Stabilization of Charge-Transfer Excited States in Biological Systems: A Computational Focus on the Special Pair in Photosystem II Reaction Centers
Forde, Aaron, Maity, Sayan, Freixas, Victor M., Fernandez-Alberti, Sebastian, Neukirch, Amanda J., Kleinekathöfer, Ulrich, Tretiak, Sergei
Published in The journal of physical chemistry letters (18.04.2024)
Published in The journal of physical chemistry letters (18.04.2024)
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Journal Article
Transient-absorption spectroscopy of dendrimers via nonadiabatic excited-state dynamics simulations
Perez-Castillo, Royle, Freixas, Victor M, Mukamel, Shaul, Martinez-Mesa, Aliezer, Uranga-Piña, Llinersy, Tretiak, Sergei, Gelin, Maxim F, Fernandez-Alberti, Sebastian
Published in Chemical science (Cambridge) (22.08.2024)
Published in Chemical science (Cambridge) (22.08.2024)
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Journal Article
NEXMD v2.0 Software Package for Nonadiabatic Excited State Molecular Dynamics Simulations
Freixas, Victor M., Malone, Walter, Li, Xinyang, Song, Huajing, Negrin-Yuvero, Hassiel, Pérez-Castillo, Royle, White, Alexander, Gibson, Tammie R., Makhov, Dmitry V., Shalashilin, Dmitrii V., Zhang, Yu, Fedik, Nikita, Kulichenko, Maksim, Messerly, Richard, Mohanam, Luke Nambi, Sharifzadeh, Sahar, Bastida, Adolfo, Mukamel, Shaul, Fernandez-Alberti, Sebastian, Tretiak, Sergei
Published in Journal of chemical theory and computation (22.08.2023)
Published in Journal of chemical theory and computation (22.08.2023)
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Journal Article
Experimental and theoretical study of energy transfer in a chromophore triad: What makes modeling dynamics successful?
Freixas, Victor M, Nelson, Tammie, Ondarse-Alvarez, Dianelys, Nijjar, Parmeet, Mikhailovsky, Alexander, Zhou, Cheng, Fernandez-Alberti, Sebastian, Bazan, Guillermo C, Tretiak, Sergei
Published in The Journal of chemical physics (28.12.2020)
Published in The Journal of chemical physics (28.12.2020)
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Journal Article