Computational Discovery of the Origins of Life

di Meisner, Jan, Zhu, Xiaolei, Martínez, Todd J.
Pubblicato in ACS Cent Sci (2019)

The role of intersection topography in bond selectivity of cis-trans photoisomerization

di Ben-Nun, M., Molnar, F., Schulten, K., Martínez, Todd J.
Pubblicazione 2002

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

di Isborn, Christine M., Luehr, Nathan, Ufimtsev, Ivan S., Martínez, Todd J.
Pubblicazione 2011

Mediation of donor–acceptor distance in an enzymatic methyl transfer reaction

di Zhang, Jianyu, Kulik, Heather J., Martinez, Todd J., Klinman, Judith P.
Pubblicato in Proc Natl Acad Sci U S A (2015)

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

di Kulik, Heather J., Zhang, Jianyu, Klinman, Judith P., Martínez, Todd J.
Pubblicato in J Phys Chem B (2016)

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

di List, Nanna H., Dempwolff, Adrian L., Dreuw, Andreas, Norman, Patrick, Martínez, Todd J.
Pubblicato in Chem Sci (2020)

The Evolutionary Migration of a Post-Translationally Modified Active-Site Residue in the Proton-Pumping Heme-Copper Oxygen Reductases

di Hemp, James, Robinson, Dana E., Martinez, Todd J., Kelleher, Neil L., Gennis, Robert B.
Pubblicazione 2006

Observation of a Zundel-like transition state during proton transfer in aqueous hydroxide solutions

di Roberts, Sean T., Petersen, Poul B., Ramasesha, Krupa, Tokmakoff, Andrei, Ufimtsev, Ivan S., Martinez, Todd J.
Pubblicazione 2009

Electronic Absorption Spectra from MM and ab initio QM/MM Molecular Dynamics: Environmental Effects on the Absorption Spectrum of Photoactive Yellow Protein

di Isborn, Christine M., Götz, Andreas W., Clark, Matthew A., Walker, Ross C., Martínez, Todd J.
Pubblicazione 2012

Discovering chemistry with an ab initio nanoreactor

di Wang, Lee-Ping, Titov, Alexey, McGibbon, Robert, Liu, Fang, Pande, Vijay S., Martínez, Todd J.
Pubblicato in Nat Chem (2014)

Perturbation of Short Hydrogen Bonds in Photoactive Yellow Protein via Noncanonical Amino Acid Incorporation

di Thomson, Benjamin, Both, Johan, Wu, Yufan, Parrish, Robert M., Martínez, Todd J., Boxer, Steven G.
Pubblicato in J Phys Chem B (2019)

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

di Pieri, Elisa, Lahana, Dean, Chang, Alexander M., Aldaz, Cody R., Thompson, Keiran C., Martínez, Todd J.
Pubblicato in Chem Sci (2021)

Systematic Improvement of a Classical Molecular Model of Water

di Wang, Lee-Ping, Head-Gordon, Teresa, Ponder, Jay W., Ren, Pengyu, Chodera, John D., Eastman, Peter K., Martinez, Todd J., Pande, Vijay S.
Pubblicazione 2013

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

di Timmers, Henry, Zhu, Xiaolei, Li, Zheng, Kobayashi, Yuki, Sabbar, Mazyar, Hollstein, Maximilian, Reduzzi, Maurizio, Martínez, Todd J., Neumark, Daniel M., Leone, Stephen R.
Pubblicato in Nat Commun (2019)

Intermolecular vibrations mediate ultrafast singlet fission

di 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
Pubblicato in Sci Adv (2020)

Ultrafast isomerization in acetylene dication after carbon K-shell ionization

di 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.
Pubblicato in Nat Commun (2017)

TeraChem: Accelerating electronic structure and ab initio molecular dynamics with graphical processing units

di Seritan, Stefan, Bannwarth, Christoph, Fales, B. Scott, Hohenstein, Edward G., Kokkila-Schumacher, Sara I. L., Luehr, Nathan, Snyder, James W., Song, Chenchen, Titov, Alexey V., Ufimtsev, Ivan S., Martínez, Todd J.
Pubblicato in J Chem Phys (2020)