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Results:
1-18
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Results: 18
Authors:
Curtiss, LA
Raghavachari, K
Redfern, PC
Kedziora, GS
Pople, JA
Citation: La. Curtiss et al., On comparison of experimental thermochemical data with G3 theory, J PHYS CH A, 105(1), 2001, pp. 227-228
Authors:
Rassolov, VA
Ratner, MA
Pople, JA
Redfern, PC
Curtiss, LA
Citation: Va. Rassolov et al., 6-31Gbasis set for third-row atoms, J COMPUT CH, 22(9), 2001, pp. 976-984
Authors:
Halley, JW
Duan, Y
Nielsen, B
Redfern, PC
Curtiss, LA
Citation: Jw. Halley et al., Simulation of polyethylene oxide: Improved structure using better models for hydrogen and flexible walls, J CHEM PHYS, 115(8), 2001, pp. 3957-3966
Authors:
Kedziora, GS
Pople, JA
Ratner, MA
Redfern, PC
Curtiss, LA
Citation: Gs. Kedziora et al., Scalar relativistic effects on energies of molecules containing atoms fromhydrogen through argon, J CHEM PHYS, 115(2), 2001, pp. 718-725
Authors:
Curtiss, LA
Redfern, PC
Rassolov, V
Kedziora, G
Pople, JA
Citation: La. Curtiss et al., Extension of gaussian-3 theory to molecules containing third-row atoms K, Ca, Ga-Kr, J CHEM PHYS, 114(21), 2001, pp. 9287-9295
Authors:
Curtiss, LA
Redfern, PC
Raghavachari, K
Pople, JA
Citation: La. Curtiss et al., Gaussian-3X (G3X) theory: Use of improved geometries, zero-point energies,and Hartree-Fock basis sets, J CHEM PHYS, 114(1), 2001, pp. 108-117
Authors:
Redfern, PC
Zapol, P
Curtiss, LA
Raghavachari, K
Citation: Pc. Redfern et al., Assessment of Gaussian-3 and density functional theories for enthalpies offormation of C-1-C-16 alkanes, J PHYS CH A, 104(24), 2000, pp. 5850-5854
Authors:
Curtiss, LA
Redfern, PC
Frurip, DJ
Citation: La. Curtiss et al., Theoretical methods for computing enthalpies of formation of gaseous compounds, REV COMP CH, 15, 2000, pp. 147-211
Authors:
Curtiss, LA
Raghavachari, K
Redfern, PC
Pople, JA
Citation: La. Curtiss et al., Gaussian-3 theory using scaled energies, J CHEM PHYS, 112(3), 2000, pp. 1125-1132
Authors:
Curtiss, LA
Raghavachari, K
Redfern, PC
Pople, JA
Citation: La. Curtiss et al., Assessment of Gaussian-3 and density functional theories for a larger experimental test set, J CHEM PHYS, 112(17), 2000, pp. 7374-7383
Authors:
Gruen, DM
Redfern, PC
Horner, DA
Zapol, P
Curtiss, LA
Citation: Dm. Gruen et al., Theoretical studies on nanocrystalline diamond: Nucleation by dicarbon andelectronic structure of planar defects, J PHYS CH B, 103(26), 1999, pp. 5459-5467
Authors:
Baboul, AG
Curtiss, LA
Redfern, PC
Raghavachari, K
Citation: Ag. Baboul et al., Gaussian-3 theory using density functional geometries and zero-point energies, J CHEM PHYS, 110(16), 1999, pp. 7650-7657
Authors:
Kedziora, GS
Pople, JA
Rassolov, VA
Ratner, MA
Redfern, PC
Curtiss, LA
Citation: Gs. Kedziora et al., The relativistic Dirac-Coulomb-Fock effect on atomization energies, J CHEM PHYS, 110(15), 1999, pp. 7123-7126
Authors:
Curtiss, LA
Redfern, PC
Raghavachari, K
Rassolov, V
Pople, JA
Citation: La. Curtiss et al., Gaussian-3 theory using reduced Moller-Plesset order, J CHEM PHYS, 110(10), 1999, pp. 4703-4709
Authors:
Curtiss, LA
Raghavachari, K
Redfern, PC
Baboul, AG
Pople, JA
Citation: La. Curtiss et al., Gaussian-3 theory using coupled cluster energies, CHEM P LETT, 314(1-2), 1999, pp. 101-107
Authors:
Curtiss, LA
Redfern, PC
Raghavachari, K
Pople, JA
Citation: La. Curtiss et al., Gaussian-3 theory: a variation based on third-order perturbation theory and an assessment of the contribution of core-related correlation, CHEM P LETT, 313(3-4), 1999, pp. 600-607
Authors:
Baboul, AG
Redfern, PC
Sutjianto, A
Curtiss, LA
Citation: Ag. Baboul et al., Li+-(diglyme)(2) and LiClO4-diglyme complexes: Barriers to lithium ion migration, J AM CHEM S, 121(31), 1999, pp. 7220-7227
Authors:
Ruscic, B
Michael, JV
Redfern, PC
Curtiss, LA
Raghavachari, K
Citation: B. Ruscic et al., Simultaneous adjustment of experimentally based enthalpies of formation ofCF3X, X = nil, H, Cl, Br, I, CF3, CN, and a probe of G3 theory, J PHYS CH A, 102(52), 1998, pp. 10889-10899
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