George A. Petersson - Publications

Affiliations: 
Chemistry Wesleyan University, Middletown, CT, United States 
Area:
Theoretical and Computation Chemistry
Website:
http://gpetersson.faculty.wesleyan.edu/

60 high-probability publications. We are testing a new system for linking publications to authors. You can help! If you notice any inaccuracies, please sign in and mark papers as correct or incorrect matches. If you identify any major omissions or other inaccuracies in the publication list, please let us know.

Year Citation  Score
2022 Breslin JM, Frisch MJ, Petersson GA. Improved Geometries and Frequencies with the PFD-3B DFT Method. The Journal of Physical Chemistry. A. PMID 35998668 DOI: 10.1021/acs.jpca.2c03401  0.322
2022 Zulueta B, Tulyani SV, Westmoreland PR, Frisch MJ, Petersson EJ, Petersson GA, Keith JA. A Bond-Energy/Bond-Order and Populations Relationship. Journal of Chemical Theory and Computation. PMID 35849729 DOI: 10.1021/acs.jctc.2c00334  0.769
2020 Petersson GA, Frisch MJ, Dobek F, Zulueta B. Three-Body Dispersion Corrections to the Spherical Atom Model: The PFD-3B Density Functional. The Journal of Physical Chemistry. A. PMID 33232148 DOI: 10.1021/acs.jpca.0c05940  0.357
2015 Ranasinghe DS, Frisch MJ, Petersson GA. A density functional for core-valence correlation energy. The Journal of Chemical Physics. 143: 214111. PMID 26646873 DOI: 10.1063/1.4935973  0.792
2015 Ranasinghe DS, Frisch MJ, Petersson GA. Core-core and core-valence correlation energy atomic and molecular benchmarks for Li through Ar. The Journal of Chemical Physics. 143: 214110. PMID 26646872 DOI: 10.1063/1.4935972  0.765
2014 Wiberg KB, Petersson GA. A computational study of RXHn X-H bond dissociation enthalpies. The Journal of Physical Chemistry. A. 118: 2353-9. PMID 24601787 DOI: 10.1021/Jp500035M  0.347
2013 Ranasinghe DS, Petersson GA. CCSD(T)/CBS atomic and molecular benchmarks for H through Ar. The Journal of Chemical Physics. 138: 144104. PMID 24981525 DOI: 10.1063/1.4798707  0.787
2013 Dobek FJ, Ranasinghe DS, Throssell K, Petersson GA. Evaluation of the heats of formation of corannulene and C60 by means of inexpensive theoretical procedures. The Journal of Physical Chemistry. A. 117: 4726-30. PMID 23675698 DOI: 10.1021/Jp404158V  0.73
2013 Wiberg KB, Ellison GB, McBride JM, Petersson GA. Substituent effects on O-H bond dissociation enthalpies: a computational study. The Journal of Physical Chemistry. A. 117: 213-8. PMID 23206233 DOI: 10.1021/Jp310510Y  0.352
2013 Ranasinghe DS, Petersson GA. CCSD(T)CBS atomic and molecular benchmarks for H through Ar Journal of Chemical Physics. 138. DOI: 10.1063/1.4798707  0.719
2013 Dobek FJ, Ranasinghe DS, Throssell K, Petersson GA. Evaluation of the heats of formation of corannulene and C60 by means of inexpensive theoretical procedures Journal of Physical Chemistry A. 117: 4726-4730. DOI: 10.1021/jp404158v  0.677
2012 Austin A, Petersson GA, Frisch MJ, Dobek FJ, Scalmani G, Throssell K. A Density Functional with Spherical Atom Dispersion Terms. Journal of Chemical Theory and Computation. 8: 4989-5007. PMID 26593191 DOI: 10.1021/Ct300778E  0.744
2012 Austin A, Petersson GA, Frisch MJ, Dobek FJ, Scalmani G, Throssell K. A density functional with spherical atom dispersion terms Journal of Chemical Theory and Computation. 8: 4989-5007. DOI: 10.1021/ct300778e  0.674
2011 Wiberg KB, Bailey WF, Petersson GA. Computational study of the properties and reactions of small molecules containing O, S, and Se. The Journal of Physical Chemistry. A. 115: 12624-30. PMID 21692494 DOI: 10.1021/Jp2031994  0.329
2010 Barnes EC, Petersson GA. MP2/CBS atomic and molecular benchmarks for H through Ar. The Journal of Chemical Physics. 132: 114111. PMID 20331285 DOI: 10.1063/1.3317476  0.733
2010 Barnes EC, Petersson GA. MP2/CBS atomic and molecular benchmarks for H through Ar Journal of Chemical Physics. 132. DOI: 10.1063/1.3317476  0.662
2009 Barnes EC, Petersson GA, Montgomery JA, Frisch MJ, Martin JM. Unrestricted Coupled Cluster and Brueckner Doubles Variations of W1 Theory. Journal of Chemical Theory and Computation. 5: 2687-93. PMID 26631782 DOI: 10.1021/Ct900260G  0.72
2009 Wiberg KB, Wang YG, Petersson GA, Bailey WF. Intramolecular Nonbonded Attractive Interactions: 1-Substituted Propenes. Journal of Chemical Theory and Computation. 5: 1033-1037. PMID 26609612 DOI: 10.1021/Ct900059E  0.329
2009 Barnes EC, Petersson GA, Montgomery JA, Frisch MJ, Martin JML. Unrestricted coupled cluster and Brueckner doubles variations of W1 theory Journal of Chemical Theory and Computation. 5: 2687-2693. DOI: 10.1021/ct900260g  0.614
2009 Petersson GA, Nyden MR, Chupka JT, Ryan PB, Todd HD. The pairwise-correlated generalized valence bond model of electronic structure. V. A multiconfiguration overlap approximation for gvb pair energies International Journal of Quantum Chemistry. 14: 201-218. DOI: 10.1002/Qua.560140816  0.437
2008 Zhong S, Barnes EC, Petersson GA. Uniformly convergent n-tuple-zeta augmented polarized (nZaP) basis sets for complete basis set extrapolations. I. Self-consistent field energies. The Journal of Chemical Physics. 129: 184116. PMID 19045395 DOI: 10.1063/1.3009651  0.738
2008 Barnes EC, Petersson GA, Feller D, Peterson KA. The CCSD(T) complete basis set limit for Ne revisited. The Journal of Chemical Physics. 129: 194115. PMID 19026053 DOI: 10.1063/1.3013140  0.711
2008 Zhong S, Barnes EC, Petersson GA. Uniformly convergent n -tuple- augmented polarized (nZaP) basis sets for complete basis set extrapolations. I. Self-consistent field energies Journal of Chemical Physics. 129. DOI: 10.1063/1.3009651  0.686
2006 Wood GP, Radom L, Petersson GA, Barnes EC, Frisch MJ, Montgomery JA. A restricted-open-shell complete-basis-set model chemistry. The Journal of Chemical Physics. 125: 094106. PMID 16965071 DOI: 10.1063/1.2335438  0.72
2006 Petersson GA, Malick DK, Frisch MJ, Braunstein M. The convergence of complete active space self-consistent-field configuration interaction including all single and double excitation energies to the complete basis set limit. The Journal of Chemical Physics. 125: 44107. PMID 16942134 DOI: 10.1063/1.2212930  0.785
2005 Petersson GA, Malick DK, Frisch MJ, Braunstein M. The convergence of complete active space self-consistent-field energies to the complete basis set limit. The Journal of Chemical Physics. 123: 074111. PMID 16229563 DOI: 10.1063/1.1999630  0.789
2003 Petersson GA, Zhong S, Montgomery JA, Frisch MJ. On the optimization of gaussian basis sets Journal of Chemical Physics. 118: 1101-1109. DOI: 10.1063/1.1516801  0.325
2002 Austin AJ, Frisch MJ, Montgomery JA, Petersson GA. An overlap criterion for selection of core orbitals Theoretical Chemistry Accounts. 107: 180-186. DOI: 10.1007/S00214-001-0310-1  0.741
2000 Montgomery JA, Frisch MJ, Ochterski JW, Petersson GA. A complete basis set model chemistry. VII. Use of the minimum population localization method Journal of Chemical Physics. 112: 6532-6542. DOI: 10.1063/1.481224  0.367
2000 Petersson GA, Frisch MJ. A journey from generalized valence bond theory to the full CI complete basis set limit Journal of Physical Chemistry A. 104: 2183-2190. DOI: 10.1021/Jp991947U  0.496
1999 Montgomery JA, Frisch MJ, Ochterski JW, Petersson GA. A complete basis set model chemistry. VI. Use of density functional geometries and frequencies The Journal of Chemical Physics. 110: 2822-2827. DOI: 10.1063/1.477924  0.396
1998 Petersson GA, Malick DK, Wilson WG, Ochterski JW, Montgomery JA, Frisch MJ. Calibration and comparison of the Gaussian-2, complete basis set, and density functional methods for computational thermochemistry Journal of Chemical Physics. 109: 10570-10579. DOI: 10.1063/1.477794  0.786
1998 Montgomery JA, Frisch MJ, Ochterski JW, Petersson GA, Raghavachari K, Zakrzewski VG. Comment on "assessment of complete basis set methods for calculation of enthalpies of formation" [J. Chem. Phys. 108, 692 (1998)] Journal of Chemical Physics. 109: 6505-6506. DOI: 10.1063/1.477299  0.393
1998 Malick DK, Petersson GA, Montgomery JA. Transition states for chemical reactions I. Geometry and classical barrier height Journal of Chemical Physics. 108: 5704-5713. DOI: 10.1063/1.476317  0.786
1998 Clifford EP, Wenthold PG, Lineberger WC, Petersson GA, Broadus KM, Kass SR, Kato S, DePuy CH, Bierbaum VM, Ellison GB. Properties of Diazocarbene (CNN) and the Diazomethyl Radical (HCNN) via Ion Chemistry and Spectroscopy Journal of Physical Chemistry A. 102: 7100-7112. DOI: 10.1021/Jp9802735  0.325
1998 Zhang XM, Malick D, Petersson GA. Enolization Enthalpies for Aliphatic Carbonyl and Thiocarbonyl Compounds Journal of Organic Chemistry. 63: 5314-5317. DOI: 10.1021/Jo972157O  0.751
1998 Malick DK, Petersson GA, Montgomery JA. Transition states for chemical reactions I. Geometry and classical barrier height Journal of Chemical Physics. 108: 5704-5713.  0.741
1997 Clifford EP, Wenthold PG, Lineberger WC, Petersson GA, Ellison GB. Photoelectron spectroscopy of the NCN- and HNCN- ions Journal of Physical Chemistry A. 101: 4338-4345. DOI: 10.1021/Jp964067D  0.372
1996 Ochterski JW, Petersson GA, Montgomery JA. A complete basis set model chemistry. V. Extensions to six or more heavy atoms The Journal of Chemical Physics. 104: 2598-2619. DOI: 10.1063/1.470985  0.484
1996 Harkins PC, Petersson G, Haake P. Distortion of O - P - O bond angles in phosphorus monoanions: Ab initio studies Journal of Inorganic Biochemistry. 61: 25-41. DOI: 10.1016/0162-0134(95)00031-3  0.379
1994 Montgomery JA, Ochterski JW, Petersson GA. A complete basis set model chemistry. IV. An improved atomic pair natural orbital method The Journal of Chemical Physics. 101: 5900-5909. DOI: 10.1063/1.467306  0.528
1992 Petersson GA, Tensfeldt TG, Montgomery JA. Vinylidene and the Hammond postulate Journal of the American Chemical Society. 114: 6133-6138. DOI: 10.1021/Ja00041A034  0.442
1991 Petersson GA, Tensfeldt TG, Montgomery JA. A complete basis set model chemistry. III. The complete basis set‐quadratic configuration interaction family of methods The Journal of Chemical Physics. 94: 6091-6101. DOI: 10.1063/1.460448  0.505
1991 Petersson GA, Al-Laham MA. A complete basis set model chemistry. II. Open-shell systems and the total energies of the first-row atoms The Journal of Chemical Physics. 94: 6081-6090. DOI: 10.1063/1.460447  0.536
1991 Petersson GA, Mantzaris J. Calculated heat of formation of ammonia Journal of the American Chemical Society. 113: 2486-2490. DOI: 10.1021/Ja00007A022  0.342
1991 Shirley WA, Petersson GA. The convergence of coupled-cluster methods for Be2 Chemical Physics Letters. 181: 588-590. DOI: 10.1016/0009-2614(91)80319-S  0.774
1990 Montgomery JA, Petersson GA, Al-Laham MA, Mantzaris J. On the dissociation energy of NF(X 3Σ-) Chemical Physics Letters. 169: 497-500. DOI: 10.1016/0009-2614(90)85637-R  0.41
1990 Montgomery JA, Petersson GA. On the CH bond dissociation energy of acetylene Chemical Physics Letters. 168: 75-78. DOI: 10.1016/0009-2614(90)85105-L  0.468
1989 Montgomery JA, Petersson GA, Matsunaga N. On the helium pair potential Chemical Physics Letters. 155: 413-418. DOI: 10.1016/0009-2614(89)87178-7  0.471
1989 Petersson GA, Shirley WA. The beryllium dimer potential Chemical Physics Letters. 160: 494-501. DOI: 10.1016/0009-2614(89)80052-1  0.745
1988 Petersson GA, Bennett A, Tensfeldt TG, Al-Laham MA, Shirley WA, Mantzaris J. A complete basis set model chemistry. I. The total energies of closed-shell atoms and hydrides of the first-row elements The Journal of Chemical Physics. 89: 2193-2218. DOI: 10.1063/1.455064  0.816
1985 Petersson GA, Yee AK, Bennett A. Complete basis set correlation energies. III. The total correlation energy of the neon atom The Journal of Chemical Physics. 83: 5105-5128. DOI: 10.1063/1.449724  0.479
1981 Petersson GA, Nyden MR. Interference effects in pair correlation energies: Helium L-limit energies The Journal of Chemical Physics. 75: 3423-3425. DOI: 10.1063/1.442450  0.357
1981 Nyden MR, Petersson GA. Complete basis set correlation energies. I. The asymptotic convergence of pair natural orbital expansions The Journal of Chemical Physics. 75: 1843-1862. DOI: 10.1063/1.442208  0.416
1981 Nyden MR, Petersson GA. Perturbation theory applied to potential energy surfaces. I. The choice of a suitable reference function ψ(0) The Journal of Chemical Physics. 74: 6312-6318. DOI: 10.1063/1.441023  0.333
1980 Nyden MR, Petersson GA. Pairwise correlated generalized valence bond model of electronic structure. VII. The b3∑ u+ state of H2 International Journal of Quantum Chemistry. 17: 975-982. DOI: 10.1002/Qua.560170512  0.411
1977 Wouters JM, Petersson GA, Agosta WC, Field FH, Gibbons WA, Wyssbrod H, Cowburn D. Reference lineshape adjusted difference NMR spectroscopy. II. experimental verification Journal of Magnetic Resonance (1969). 28: 93-104. DOI: 10.1016/0022-2364(77)90259-1  0.451
1975 Corey EJ, Howe WJ, Orf HW, Pensak DA, Petersson G. General methods of synthetic analysis. Strategic bond disconnections for bridged polycyclic structures Journal of the American Chemical Society. 97: 6116-6124. DOI: 10.1021/Ja00854A026  0.415
1974 Petersson GA. The pairwise correlated generalized valence bond model of electronic structure I; the estimation of pair energies from orbital overlaps. Proceedings of the National Academy of Sciences of the United States of America. 71: 2795-9. PMID 16592172  0.328
1972 COREY EJ, PETERSSON GA. ChemInform Abstract: ALGORITHMUS FUER DIE MASCHINELLE REGISTRIERUNG WICHTIGER RINGE IN KOMPLEXEN CYCLISCHEN ORGANISCHEN STRUKTUREN Chemischer Informationsdienst. 3: no-no. DOI: 10.1002/Chin.197218064  0.371
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