Christian F. A. Negre

DFTB+, a software package for efficient approximate density functional theory based atomistic simulations

B. Hourahine, Bálint Aradi, Volker Blüm et al. · The Journal of Chemical Physics · 2020 · 1.2K citations · Full text

Natural Sciences, Chemistry, Physics +17

Eigenvector centrality for characterization of protein allosteric pathways

Christian F. A. Negre, Uriel N. Morzan, Heidi P. Hendrickson et al. · Proceedings of the National Academy of Sciences · 2018 · 262 citations · Full text

Life Sciences, Biochemistry, Biophysics +17

S₀-State Model of the Oxygen-Evolving Complex of Photosystem II

Rhitankar Pal, Christian F. A. Negre, Leslie Vogt-Maranto et al. · Biochemistry · 2013 · 105 citations

Life Sciences, Chemistry, Photosynthesis +15

Detecting multiple communities using quantum annealing on the D-Wave system

Christian F. A. Negre, Hayato Ushijima‐Mwesigwa, Susan M. Mniszewski · PLoS ONE · 2020 · 85 citations · Full text

Computing, Chemistry, Computer Science +13

Photoelectrochemical Hole Injection Revealed in Polyoxotitanate Nanocrystals Functionalized with Organic Adsorbates

Christian F. A. Negre, Karin J. Young, M. Belén Oviedo et al. · Journal of the American Chemical Society · 2014 · 73 citations · Full text

Natural Sciences, Chemistry, Materials Science +17