DOI: 10.1021/jp960678u. Comparative Study of Nonlocal Density Functional Theory and <i>ab Initio</i> Methods: The Potential Energy Surface of <i>sym</i>-Triazine Reactions

Comparative Study of Nonlocal Density Functional Theory and ab Initio Methods: The Potential Energy Surface of sym-Triazine Reactions

10.1021/jp960678u

Crossref journal-article

American Chemical Society (ACS)

The Journal of Physical Chemistry (316)

Bibliography

Pai, S. V., Chabalowski, C. F., & Rice, B. M. (1996). Comparative Study of Nonlocal Density Functional Theory and ab Initio Methods:â The Potential Energy Surface of sym-Triazine Reactions. The Journal of Physical Chemistry, 100(38), 15368â15382.

Authors 3

Sharmila V. Pai (first)
Cary F. Chabalowski (additional)
Betsy M. Rice (additional)

References 33 Referenced 18

{'key': 'jp960678ub00001/jp960678ub00001_1', 'first-page': '249', 'volume': '67', 'author': 'Schlegel H. B.', 'year': '1987', 'journal-title': 'Adv. Chem. Phys.'} / Adv. Chem. Phys. by Schlegel H. B. (1987)
10.1103/PhysRev.46.618 / Phys. Rev. by Moeller C. M. S. (1934)
10.1103/PhysRev.136.B864 / Phys. Rev. B by Hohenberg P. (1964)
{'key': 'jp960678ub00004/jp960678ub00004_1', 'volume': '91', 'author': 'Zeigler T.', 'year': '1991', 'journal-title': 'Chem. Rev.'} / Chem. Rev. by Zeigler T. (1991)
10.1007/978-1-4612-3136-3 / Density Functional Methods in Chemistry by Labanowski J. (1991)
{'key': 'jp960678ub00006/jp960678ub00006_1', 'volume-title': 'Theoretical and Computational Chemistry', 'volume': '1', 'author': 'Politzer P.', 'year': '1995'} / Theoretical and Computational Chemistry by Politzer P. (1995)
10.1063/1.468801 / J. Chem. Phys. by Porezag D. (1995)
10.1063/1.469685 / J. Chem. Phys. by Broclawik E. (1995)
10.1021/jo00120a012 / J. Org. Chem. by Jursic B. S. (1995)
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10.1016/0009-2614(95)00299-J / Chem. Phys. Lett. by Baker J. (1995)
10.1021/jp9532778 / J. Phys. Chem. by Pai S. (1996)
10.1063/1.1677527 / J. Chem. Phys. by Hehre W. J. (1972)
10.1063/1.438980 / J. Chem. Phys. by McLean A. D. (1980)
10.1063/1.464303 / J. Chem. Phys. by Woon D. E. (1993)
10.1063/1.447421 / J. Chem. Phys. by Ondrey G. S. (1984)
10.1139/p80-159 / Can. J. Phys. by Vosko S. H. (1980)
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)
10.1103/PhysRevB.33.8822 / Phys. Rev. B by Perdew J. P. (1986)
10.1103/PhysRevB.45.13244 / Phys. Rev. B by Perdew J. P. (1992)
10.1063/1.464913 / J. Chem. Phys. by Becke A. D. (1993)
{'key': 'jp960678ub00029/jp960678ub00029_1', 'volume-title': 'Revision B.1', 'author': 'Frisch M. J.', 'year': '1995'} / Revision B.1 by Frisch M. J. (1995)
10.1139/p56-112 / Can. J. Phys. by Lancaster J. E. (1956)
{'key': 'jp960678ub00031/jp960678ub00031_1', 'volume-title': 'Infrared and Raman Spectra of Polyatomic Molecules', 'author': 'Herzberg G.', 'year': '1945'} / Infrared and Raman Spectra of Polyatomic Molecules by Herzberg G. (1945)
10.1016/0371-1951(61)80061-1 / Spectrochim. Acta by Lancaster J. E. (1961)
10.1063/1.454052 / J. Chem. Phys. by Jucks K. W. (1988)

Dates

Type	When
Created	23 years, 1 month ago (July 26, 2002, 12:43 a.m.)
Deposited	3 years, 10 months ago (Oct. 8, 2021, 11:22 a.m.)
Indexed	1 year, 7 months ago (Feb. 5, 2024, 4:30 p.m.)
Issued	29 years, 8 months ago (Jan. 1, 1996)
Published	29 years, 8 months ago (Jan. 1, 1996)
Published Online	28 years, 11 months ago (Sept. 19, 1996)
Published Print	29 years, 8 months ago (Jan. 1, 1996)

Funders 0

None

BibTeX

@article{Pai_1996, title={Comparative Study of Nonlocal Density Functional Theory and ab Initio Methods: The Potential Energy Surface of sym-Triazine Reactions}, volume={100}, ISSN={1541-5740}, url={http://dx.doi.org/10.1021/jp960678u}, DOI={10.1021/jp960678u}, number={38}, journal={The Journal of Physical Chemistry}, publisher={American Chemical Society (ACS)}, author={Pai, Sharmila V. and Chabalowski, Cary F. and Rice, Betsy M.}, year={1996}, month=jan, pages={15368–15382} }

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