REISS, KRYSTLE; MORZAN, URIEL; GRIGAS, ALEX; BATISTA, VICTOR

Water Network Dynamics Next to the Oxygen-Evolving Complex of Photosystem II

Inorganics; Año: 2019 vol. 7

MORZAN, URIEL N.; ALONSO DE ARMIÑO, DIEGO J.; FOGLIA, NICOLÁS O.; RAMÍREZ, FRANCISCO; GONZÁLEZ LEBRERO, MARIANO C.; SCHERLIS, DAMIÁN A.; ESTRIN, DARÍO A.

Spectroscopy in Complex Environments from QM-MM Simulations

CHEMICAL REVIEWS.; Año: 2018 vol. 118 p. 4071 - 4113

LIU, MIN TING; HO, JIANGHAI; LIU, JASON KARL; PURAKAIT, RADHANATH; MORZAN, URIEL N.; AHMED, LUCKY; BATISTA, VICTOR S.; MATSUNAMI, HIROAKI; RYAN, KEVIN

Carbon chain shape selectivity by the mouse olfactory receptor OR-I7

ORGANIC & BIOMOLECULAR CHEMISTRY; Año: 2018 vol. 16 p. 2541 - 2548

MARCOLONGO, JUAN P.; ZEIDA, ARI; SEMELAK, JONATHAN A.; FOGLIA, NICOLÁS O.; MORZAN, URIEL N.; ESTRIN, DARIO A.; LEBRERO, MARIANO C. GONZÁLEZ; SCHERLIS, DAMIÁN A.

Chemical reactivity and spectroscopy explored from QM/MM molecular dynamics simulations using the LIO code

Frontiers in Chemistry; Año: 2018 vol. 6

NEGRE, CHRISTIAN F.A.; MORZAN, URIEL N.; HENDRICKSON, HEIDI P.; PAL, RHITANKAR; LISI, GEORGE P.; PATRICK LORIA, J.; RIVALTA, IVAN; HO, JUNMING; BATISTA, VICTOR S.

Eigenvector centrality for characterization of protein allosteric pathways

PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA; Año: 2018 vol. 115 p. 12201 - 12208

MORZAN, URIEL N.; RAMÍREZ, FRANCISCO F.; GONZÁLEZ LEBRERO, MARIANO C.; SCHERLIS, DAMIÁN A.

Electron transport in real time from first-principles

JOURNAL OF CHEMICAL PHYSICS; Año: 2017 vol. 146

MARCOLONGO, JUAN P.; MORZAN, URIEL N.; ZEIDA, ARI; SCHERLIS, DAMIÁN A.; OLABE, JOSÉ A.

Nitrosodisulfide [S2NO]- (perthionitrite) is a true intermediate during the "cross-talk" of nitrosyl and sulfide

PHYSICAL CHEMISTRY CHEMICAL PHYSICS; Año: 2016 vol. 18 p. 30047 - 30052

FOGLIA, NICOLÁS O.; MORZAN, URIEL N.; ESTRIN, DARIO A.; SCHERLIS, DAMIAN A.; LEBRERO, MARIANO C. GONZALEZ

Role of core electrons in quantum dynamics using TDDFT

JOURNAL OF CHEMICAL THEORY AND COMPUTATION; Año: 2016 vol. 13 p. 77 - 85

CUEVASANTA, ERNESTO; ZEIDA, ARI; CARBALLAL, SEBASTIÁN; WEDMANN, RUDOLF; MORZAN, URIEL N.; TRUJILLO, MADIA; RADI, RAFAEL; ESTRIN, DARÍO A.; FILIPOVIC, MILOS R.; ALVAREZ, BEATRIZ

Insights into the mechanism of the reaction between hydrogen sulfide and peroxynitrite

FREE RADICAL BIOLOGY AND MEDICINE; Año: 2015 vol. 80 p. 93 - 100

MORZAN, URIEL N.; RAMÍREZ, FRANCISCO F.; OVIEDO, M. BELÉN; SÁNCHEZ, CRISTIÁN G.; SCHERLIS, DAMIÁN A.; LEBRERO, MARIANO C. GONZÁLEZ

Electron dynamics in complex environments with real-time time dependent density functional theory in a QM-MM framework

JOURNAL OF CHEMICAL PHYSICS; Año: 2014 vol. 140

MORZAN, URIEL N.; CAPECE, LUCIANA; MARTI, MARCELO A.; ESTRIN, DARIO A.

Quaternary structure effects on the hexacoordination equilibrium in rice hemoglobin rHb1: Insights from molecular dynamics simulations

PROTEINS: STRUCTURE, FUNCTION AND GENETICS; Año: 2013 vol. 81 p. 863 - 873