Computational Discovery of the Origins of Life

por Meisner, Jan, Zhu, Xiaolei, Martínez, Todd J.
Publicado 2019

Resolving the ultrafast dynamics of the anionic green fluorescent protein chromophore in water

por Jones, Chey M., List, Nanna H., Martínez, Todd J.
Publicado 2021

Internal conversion of the anionic GFP chromophore: in and out of the I-twisted S(1)/S(0) conical intersection seam

por List, Nanna H., Jones, Chey M., Martínez, Todd J.
Publicado 2021

Excited-State Electronic Structure with Configuration Interaction Singles and Tamm–Dancoff Time-Dependent Density Functional Theory on Graphical Processing Units

por Isborn, Christine M., Luehr, Nathan, Ufimtsev, Ivan S., Martínez, Todd J.
Publicado 2011

How Large Should the QM Region Be in QM/MM Calculations? The Case of Catechol O-Methyltransferase

por Kulik, Heather J., Zhang, Jianyu, Klinman, Judith P., Martínez, Todd J.
Publicado 2016

Chiral photochemistry of achiral molecules

por Raucci, Umberto, Weir, Hayley, Bannwarth, Christoph, Sanchez, David M., Martínez, Todd J.
Publicado 2022

First principles reaction discovery: from the Schrodinger equation to experimental prediction for methane pyrolysis

por Xu, Rui, Meisner, Jan, Chang, Alexander M., Thompson, Keiran C., Martínez, Todd J.
Publicado 2023

Probing competing relaxation pathways in malonaldehyde with transient X-ray absorption spectroscopy

por List, Nanna H., Dempwolff, Adrian L., Dreuw, Andreas, Norman, Patrick, Martínez, Todd J.
Publicado 2020

ChemPix: automated recognition of hand-drawn hydrocarbon structures using deep learning

por Weir, Hayley, Thompson, Keiran, Woodward, Amelia, Choi, Benjamin, Braun, Augustin, Martínez, Todd J.
Publicado 2021

Simulation-guided engineering of split GFPs with efficient β-strand photodissociation

por Shamsudin, Yasmin, Walker, Alice R., Jones, Chey M., Martínez, Todd J., Boxer, Steven G.
Publicado 2023

Discovering chemistry with an ab initio nanoreactor

por Wang, Lee-Ping, Titov, Alexey, McGibbon, Robert, Liu, Fang, Pande, Vijay S., Martínez, Todd J.
Publicado 2014

The non-adiabatic nanoreactor: towards the automated discovery of photochemistry

por Pieri, Elisa, Lahana, Dean, Chang, Alexander M., Aldaz, Cody R., Thompson, Keiran C., Martínez, Todd J.
Publicado 2021

Disentangling conical intersection and coherent molecular dynamics in methyl bromide with attosecond transient absorption spectroscopy

por Timmers, Henry, Zhu, Xiaolei, Li, Zheng, Kobayashi, Yuki, Sabbar, Mazyar, Hollstein, Maximilian, Reduzzi, Maurizio, Martínez, Todd J., Neumark, Daniel M., Leone, Stephen R.
Publicado 2019

Intermolecular vibrations mediate ultrafast singlet fission

por Duan, Hong-Guang, Jha, Ajay, Li, Xin, Tiwari, Vandana, Ye, Hanyang, Nayak, Pabitra K., Zhu, Xiao-Lei, Li, Zheng, Martinez, Todd J., Thorwart, Michael, Miller, R. J. Dwayne
Publicado 2020

Ultrafast isomerization in acetylene dication after carbon K-shell ionization

por Li, Zheng, Inhester, Ludger, Liekhus-Schmaltz, Chelsea, Curchod, Basile F. E., Snyder, James W., Medvedev, Nikita, Cryan, James, Osipov, Timur, Pabst, Stefan, Vendrell, Oriol, Bucksbaum, Phil, Martinez, Todd J.
Publicado 2017