Accounting for polarization cost when using fixed charge force fields. II. Method and application for computing effect of polarization cost on free energy of hydration
- William C. Swope
- Hans W. Horn
- et al.
- 2010
- Journal of Physical Chemistry B
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
Acyclic guanidines as organic catalysts for living polymerization of lactide
- Lei Zhang
- Russell C. Pratt
- et al.
- 2010
- Macromolecules
Hydrogen-bonding catalysts based on fluorinated alcohol derivatives for living polymerization
- Olivier Coulembier
- Daniel P. Sanders
- et al.
- 2009
- Angewandte Chemie - International Edition
The calculation of frequency‐dependent hyperpolarizabilities including electron correlation effects
- Julia E. Rice
- Nicholas C. Handy
- 2004
- International Journal of Quantum Chemistry
Fast 3D molecular superposition and similarity search in databases of flexible molecules
- Andreas Krämer
- Hans W. Horn
- et al.
- 2003
- J. Comput. Aided Mol. Des.
Ab initio study of the molecular structure and vibrational spectrum of nitric acid and its protonated forms
- Timothy J Lee
- Julia E. Rice
- 2002
- The Journal of Physical Chemistry
Flashflood: A 3D field-based similarity search and alignment method for flexible molecules
- M. Pitman
- W.K. Huber
- et al.
- 2001
- J. Comput. Aided Mol. Des.
An analysis of chlorine and bromine oxygen bonding and its implications for stratospheric chemistry
- Timothy J. Lee
- Christopher E. Dateo
- et al.
- 1999
- Molecular Physics
Design of optimized photorefractive polymers: A novel class of chromophores Rüdiger Wortmann, Constantina Poga
- Robert J. Twieg
- Christian Geletneky
- et al.
- 1996
- Journal of Chemical Physics
Design of optimized photorefractive polymers: a novel class of chromophores
- Ruediger Wortmann
- C. Poga
- et al.
- 1996
- Journal of Chemical Physics