Heats of Formation for the Boronic Acids R–B(OH)(2) and Boroxines R(3)B(3)O(3) (R=H, Li, HBe, H(2)B, H(3)C, H(2)N, HO, F, and Cl) Calculated at the G2, G3, and G4 Levels of Theory...

Por Bock, Charles W., Larkin, Joseph D.
Publicado em 2012

Thermodynamics of Boroxine Formation from the Aliphatic Boronic Acid Monomers R–B(OH)(2) (R = H, H(3)C, H(2)N, HO, and F): A Computational Investigation

Por Bhat, Krishna L., Markham, George D., Larkin, Joseph D., Bock, Charles W.
Publicado em 2011

Comparison of Three Chain-of-States Methods: Nudged Elastic Band and Replica Path with Restraints or Constraints

Por Tao, Peng, Hodošček, Milan, Larkin, Joseph D., Shao, Yihan, Brooks, Bernard R.
Publicado em 2012

A Computational Investigation of the Oxidative Deboronation of BoroGlycine, H(2)N–CH(2)–B(OH)(2), Using H(2)O and H(2)O(2)

Por Larkin, Joseph D., Markham, George D., Milkevitch, Matt, Brooks, Bernard R., Bock, Charles W.
Publicado no J Phys Chem A (2009)

A Computational Investigation of the Nitrogen-Boron Interaction in o-(N,N-Dialkylaminomethyl)arylboronate Systems

Por Larkin, Joseph D., Fossey, John S., James, Tony D., Brooks, Bernard R., Bock, Charles W.
Publicado no J Phys Chem A (2010)

A Computational Characterization of Boron-Oxygen Multiple Bonding in HN=CH−CH=CH−NH−BO

Por Larkin, Joseph D., Bhat, Krishna L., Markham, George D., James, Tony D., Brooks, Bernard R., Bock, Charles W.
Publicado em 2008

MSCALE: A General Utility for Multiscale Modeling

Por Woodcock, H. Lee, Miller, Benjamin T., Hodoscek, Milan, Okur, Asim, Larkin, Joseph D., Ponder, Jay W., Brooks, Bernard R.
Publicado em 2011