Mechanisms of organocatalytic amidation and trans-esterification of aromatic esters as a model for the depolymerization of poly(ethylene) terephthalate
- Hans W. Horn
- Gavin O. Jones
- et al.
- 2012
- Journal of Physical Chemistry A
Publications
This is our catalog of publications authored by IBM researchers, in collaboration with the global research community. It’s an ever-growing body of work that shows why IBM is one of the most important contributors to modern computing.
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88 results for Julia E. Rice
Molecular dynamics simulations of star polymeric molecules with diblock arms, a comparative study
- William C. Swope
- Amber C. Carr
- et al.
- 2012
- JCTC
Toward biodegradable nanogel star polymers via organocatalytic ROP
- Eric A. Appel
- Victor Y. Lee
- et al.
- 2012
- Chemical Communications
QM/MM-based fitting of atomic polarizabilities for use in condensed-phase biomolecular simulation
- C. Ruben Vosmeer
- Ariën S. Rustenburg
- et al.
- 2012
- JCTC
Consensus computational ligand-based design for the identification of novel modulators of human estrogen receptor alpha
- Paul B. McKay
- Darren Fayne
- et al.
- 2012
- Molecular Informatics
Alchemical prediction of hydration free energies for SAMPL
- David L. Mobley
- Shaui Liu
- et al.
- 2011
- J. Comput. Aided Mol. Des.
Catalyst chelation effects in organocatalyzed ring-opening polymerization of lactide
- Daniel J. Coady
- Amanda C. Engler
- et al.
- 2011
- ACS Macro Letters
Catalytic insights into acid/base conjugates: Highly selective bifunctional catalysts for the ring-opening polymerization of lactide
- Daniel J. Coady
- Kazuki Fukushima
- et al.
- 2011
- Chemical Communications
Organocatalytic depolymerization of poly(ethylene terephthalate)
- Kazuki Fukushima
- Olivier Coulembier
- et al.
- 2011
- J Polym Sci Part A
Accounting for polarization cost when using fixed charge force fields. I. Method for computing energy
- William C. Swope
- Hans W. Horn
- et al.
- 2010
- Journal of Physical Chemistry B