Publications by authors named "Brendan Mort"

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Machine Learning Classification of Chirality and Optical Rotation Using a Simple One-Hot Encoded Cartesian Coordinate Molecular Representation.
Yilin Zhou, Haoran Zhu, Yijie Yuan, Ziyu Song, Brendan C Mort

J Chem Inf Model· May 2025

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Stacking in RNA: NMR of Four Tetramers Benchmark Molecular Dynamics.
David E Condon, Scott D Kennedy, Brendan C Mort, Ryszard Kierzek, Ilyas Yildirim

J Chem Theory Comput· June 2015

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Optimization of an AMBER force field for the artificial nucleic acid, LNA, and benchmarking with NMR of L(CAAU).
David E Condon, Ilyas Yildirim, Scott D Kennedy, Brendan C Mort, Ryszard Kierzek

J Phys Chem B· February 2014

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A pragmatic recipe for the treatment of hindered rotations in the vibrational averaging of molecular properties.
Brendan C Mort, Jochen Autschbach

Chemphyschem· January 2008

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Vibrational corrections to magneto-optical rotation: a computational study.
Brendan C Mort, Jochen Autschbach

J Phys Chem A· June 2007

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Temperature dependence of the optical rotation in six bicyclic organic molecules calculated by vibrational averaging.
Brendan C Mort, Jochen Autschbach

Chemphyschem· March 2007

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Temperature dependence of the optical rotation of fenchone calculated by vibrational averaging.
Brendan C Mort, Jochen Autschbach

J Phys Chem A· October 2006

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Zero-point corrections and temperature dependence of HD spin-spin coupling constants of heavy metal hydride and dihydrogen complexes calculated by vibrational averaging.
Brendan C Mort, Jochen Autschbach

J Am Chem Soc· August 2006

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Magnitude of zero-point vibrational corrections to optical rotation in rigid organic molecules: a time-dependent density functional study.
Brendan C Mort, Jochen Autschbach

J Phys Chem A· September 2005

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Aerobic oxidation of methyl p-tolyl sulfide catalyzed by a remarkably labile heteroscorpionate RuII-aqua complex, fac-[RuII(H2O)(dpp)(tppm)]2+.
My Hang V Huynh, Laura M Witham, Joanne M Lasker, Modi Wetzler, Brendan Mort

J Am Chem Soc· January 2003

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Remarkable Rate Enhancement of Ligand Substitution Promoted by Geometrical Arrangement of Tridentate "Spectator" Ligands K.J.T. acknowledges Arco Chemical and the National Science Foundation for support of this research. M.H.V.H. gratefully acknowledges postdoctoral fellowship support from the Director's Office of Los Alamos National Laboratory. Los Alamos National Laboratory is operated by the University of California for the U.S. Department of Energy under Contract W-7405-ENG-36. M.H.V.H. also thanks Dr. Beverly K. Hartline (Deputy Laboratory Director, Argonne National Laboratory), Dr. Donald G. Lee (Chemistry Professor, University of Regina, Saskatchewan, Canada, S4S0A2), Dr. R. Thomas Baker (Los Alamos National Laboratory), and Dr. David E. Morris (Los Alamos National Laboratory) for their suggestions and discussions.
My Hang V. Huynh, Jennifer Smyth, Modi Wetzler, Brendan Mort, Paul K. Gong

Angew Chem Int Ed Engl· December 2001

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