DOI: 10.1021/jp984498r. Fluctuating Charge, Polarizable Dipole, and Combined Models: Parameterization from ab Initio Quantum Chemistry

Fluctuating Charge, Polarizable Dipole, and Combined Models: Parameterization from ab Initio Quantum Chemistry

10.1021/jp984498r

Crossref journal-article

American Chemical Society (ACS)

The Journal of Physical Chemistry B (316)

Bibliography

Stern, H. A., Kaminski, G. A., Banks, J. L., Zhou, R., Berne, B. J., & Friesner, R. A. (1999). Fluctuating Charge, Polarizable Dipole, and Combined Models:â Parameterization from ab Initio Quantum Chemistry. The Journal of Physical Chemistry B, 103(22), 4730â4737.

Authors 6

Harry A. Stern (first)
George A. Kaminski (additional)
Jay L. Banks (additional)
Ruhong Zhou (additional)
B. J. Berne (additional)
Richard A. Friesner (additional)

References 30 Referenced 246

10.1063/1.478043 / J. Chem. Phys. by Banks J. L. (1999)
10.1063/1.468398 / J. Chem. Phys. by Rick S. W. (1994)
10.1021/ja9621760 / J. Am. Chem. Soc. by Jorgensen W. L. (1996)
10.1021/j100161a070 / J. Phys. Chem. by Rappé A. K. (1991)
10.1063/1.455722 / J. Chem. Phys. by Sprik M. (1988)
10.1063/1.460930 / J. Chem. Phys. by Zhu S.-B. (1991)
10.1063/1.475886 / J. Chem. Phys. by Liu Y. P. (1998)
10.1063/1.470886 / J. Chem. Phys. by York D. (1996)
10.1021/ja00764a010 / J. Am. Chem. Soc. by Applequist J. (1972)
10.1016/0301-0104(81)85176-2 / Chem. Phys. by Thole B. T. (1981)
10.1080/00268978800100321 / Mol. Phys. by Rullmann J. A. C. (1988)
10.1080/00268978900102361 / Mol. Phys. by Ahlström P. (1989)
10.1063/1.458260 / J. Chem. Phys. by Cieplak P. (1990)
10.1021/j100132a017 / J. Chem. Phys. by Dinur U. (1993)
10.1021/j100066a043 / J. Phys. Chem. by Bernardo D. N. (1994)
10.1080/00268978500102901 / J. Mol. Phys. by Stone A. (1985)
10.1021/ja00179a044 / J. Am. Chem. Soc. by Miller K. J. (1990)
10.1016/0166-1280(93)87149-8 / THEOCHEM (J. Mol. Struct.) by Voisin C. (1993)
10.1021/jp963962u / J. Phys. Chem. A by Itskowitz P. (1997)
10.1063/1.478797 / J. Chem. Phys. by Burnham C. J. (1999)
10.1021/j100044a039 / J. Phys. Chem. by Gao J. (1995)
10.1021/j100016a067 / J. Phys. Chem. by Caldwell J. W. (1995)
10.1021/j100494a019 / J. Chem. Phys. by Momany F. (1978)
10.1021/j100142a004 / J. Phys. Chem. by Bayly C. I. (1993)
{'key': 'jp984498rb00025/jp984498rb00025_1', 'volume-title': 'for example:\u2009 Press et al. Numerical Recipes in FORTRAN: The Art of Scientific Computing', 'author': 'See', 'year': '1992', 'edition': '2'} / for example: Press et al. Numerical Recipes in FORTRAN: The Art of Scientific Computing by See (1992)
Jaguarv3.0; Schrödinger, Inc. Portland, OR, 1997.
10.1103/PhysRevA.38.3098 / Phys. Rev. A by Becke A. D. (1988)
10.1103/PhysRevB.37.785 / Phys. Rev. B by Lee C. (1988)
Jorgensen, W. L.BOSS, Version 3.6; Yale University: New Haven, CT, 1995.
10.1021/ja962310g / J. Am. Chem. Soc. by Beachy M. D. (1997)

Dates

Type	When
Created	23 years, 1 month ago (July 26, 2002, 1:41 a.m.)
Deposited	2 years, 5 months ago (March 5, 2023, 8:40 a.m.)
Indexed	3 months, 1 week ago (May 13, 2025, 3:43 a.m.)
Issued	26 years, 3 months ago (May 13, 1999)
Published	26 years, 3 months ago (May 13, 1999)
Published Online	26 years, 3 months ago (May 13, 1999)
Published Print	26 years, 2 months ago (June 1, 1999)

Funders 0

None

BibTeX

@article{Stern_1999, title={Fluctuating Charge, Polarizable Dipole, and Combined Models: Parameterization from ab Initio Quantum Chemistry}, volume={103}, ISSN={1520-5207}, url={http://dx.doi.org/10.1021/jp984498r}, DOI={10.1021/jp984498r}, number={22}, journal={The Journal of Physical Chemistry B}, publisher={American Chemical Society (ACS)}, author={Stern, Harry A. and Kaminski, George A. and Banks, Jay L. and Zhou, Ruhong and Berne, B. J. and Friesner, Richard A.}, year={1999}, month=may, pages={4730–4737} }

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