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Results: 1-25/37
Authors:
Zygmunt, SA
Curtiss, LA
Iton, LE
Citation: Sa. Zygmunt et al., Protonation of an H2O dimer by a zeolitic Bronsted acid site, J PHYS CH B, 105(15), 2001, pp. 3034-3038
Authors:
Cook, AR
Dimitrijevic, N
Dreyfus, BW
Meisel, D
Curtiss, LA
Camaioni, DM
Citation: Ar. Cook et al., Reducing radicals in nitrate solutions. The NO32- system revisited, J PHYS CH A, 105(14), 2001, pp. 3658-3666
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:
Lee, YC
Kolafa, J
Curtiss, LA
Ratner, MA
Shriver, DF
Citation: Yc. Lee et al., Molten salt electrolytes. I. Experimental and theoretical studies of LiI/AlCl3, J CHEM PHYS, 114(22), 2001, pp. 9998-10009
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:
Lee, YC
Price, DL
Curtiss, LA
Ratner, MA
Shriver, DF
Citation: Yc. Lee et al., Structure of the ambient temperature alkali metal molten salt AlCl3/LiSCN, J CHEM PHYS, 114(10), 2001, pp. 4591-4594
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:
Deutsch, PW
Curtiss, LA
Blaudeau, JP
Citation: Pw. Deutsch et al., Electron affinities of germanium anion clusters, Ge-n(-) (n=2-5), CHEM P LETT, 344(1-2), 2001, pp. 101-106
Authors:
Bhattacharyya, S
Auciello, O
Birrell, J
Carlisle, JA
Curtiss, LA
Goyette, AN
Gruen, DM
Krauss, AR
Schlueter, J
Sumant, A
Zapol, P
Citation: S. Bhattacharyya et al., Synthesis and characterization of highly-conducting nitrogen-doped ultrananocrystalline diamond films, APPL PHYS L, 79(10), 2001, pp. 1441-1443
Authors:
Raghavachari, K
Curtiss, LA
Citation: K. Raghavachari et La. Curtiss, Quantum-chemical methods for accurate theoretical thermochemistry, UNDERS CH R, 22, 2001, pp. 67-98
Authors:
Zygmunt, SA
Curtiss, LA
Zapol, P
Iton, LE
Citation: Sa. Zygmunt et al., Ab initio and density functional study of the activation barrier for ethane cracking in cluster models of zeolite H-ZSM-5, J PHYS CH B, 104(9), 2000, pp. 1944-1949
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:
Lee, YC
Curtiss, LA
Ratner, MA
Shriver, DF
Citation: Yc. Lee et al., Ionic conductivity of new ambient temperature alkali metal glasses AlCl3/NaN(CN)(2), CHEM MATER, 12(6), 2000, pp. 1634-1637
Authors:
Scholz, G
Curtiss, LA
Citation: G. Scholz et La. Curtiss, Ab initio molecular orbital study of Fe2Cl6 and FeAlCl6, J MOL ST-TH, 507, 2000, pp. 245-251
Authors:
Zapol, P
Curtiss, LA
Erdemir, A
Citation: P. Zapol et al., Periodic ab initio calculations of orthoboric acid, J CHEM PHYS, 113(8), 2000, pp. 3338-3343
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:
Lee, YC
Curtiss, LA
Ratner, MA
Shriver, DF
Citation: Yc. Lee et al., Computational studies of lithium affinities for zeolitic fragments, CHEM P LETT, 321(5-6), 2000, pp. 463-468
Authors:
Lee, YC
Curtiss, LA
Ratner, MA
Shriver, DF
Citation: Yc. Lee et al., Computational studies of polyelectrolytes containing zeolitic fragments, J PHYS CH B, 103(31), 1999, pp. 6445-6449
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:
Takahashi, S
Suzuya, K
Kohara, S
Koura, N
Curtiss, LA
Saboungi, ML
Citation: S. Takahashi et al., Structure of 1-ethyl-3-methylimidazolium chloroaluminates: Neutron diffraction measurements and ab initio calculations, Z PHYS CHEM, 209, 1999, pp. 209-221