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Results: 1-25/47
Authors:
SUTJIANTO A
CURTISS LA
Citation: A. Sutjianto et La. Curtiss, LI-DIGLYME COMPLEXES - BARRIERS TO LITHIUM CATION MIGRATION(), The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory, 102(6), 1998, pp. 968-974
Authors:
CURTISS LA
MILLER JR
Citation: La. Curtiss et Jr. Miller, DISTANCE DEPENDENCE OF ELECTRONIC COUPLING THROUGH TRANS ALKYL CHAINS- EFFECTS OF ELECTRON CORRELATION, The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory, 102(1), 1998, pp. 160-167
Authors:
KOHARA S
BADYAL YS
KOURA N
IDEMOTO Y
TAKAHASHI S
CURTISS LA
SABOUNGI ML
Citation: S. Kohara et al., THE STRUCTURE OF MOLTEN ALKALI CARBONATES STUDIED BY NEUTRON-DIFFRACTION AND AB-INITIO CALCULATIONS, Journal of physics. Condensed matter, 10(15), 1998, pp. 3301-3308
Authors:
ZYGMUNT SA
MUELLER RM
CURTISS LA
ITON LE
Citation: Sa. Zygmunt et al., AN ASSESSMENT OF DENSITY-FUNCTIONAL METHODS FOR STUDYING MOLECULAR ADSORPTION IN CLUSTER-MODELS OF ZEOLITES, Journal of molecular structure. Theochem, 430, 1998, pp. 9-16
Authors:
KOHARA S
KOURA N
IDEMOTO Y
TAKAHASHI S
SABOUNGI ML
CURTISS LA
Citation: S. Kohara et al., THE STRUCTURE OF LIKCO3 STUDIED BY AB-INITIO CALCULATIONS AND RAMAN-SPECTROSCOPY, Journal of physics and chemistry of solids, 59(9), 1998, pp. 1477-1485
Authors:
CURTISS LA
RAGHAVACHARI K
REDFERN PC
RASSOLOV V
POPLE JA
Citation: La. Curtiss et al., GAUSSIAN-3 (G3) THEORY FOR MOLECULES CONTAINING FIRST-ROW AND 2ND-ROWATOMS, The Journal of chemical physics, 109(18), 1998, pp. 7764-7776
Authors:
CURTISS LA
REDFERN PC
RAGHAVACHARI K
POPLE JA
Citation: La. Curtiss et al., ASSESSMENT OF GAUSSIAN-2 AND DENSITY-FUNCTIONAL THEORIES FOR THE COMPUTATION OF IONIZATION-POTENTIALS AND ELECTRON-AFFINITIES, The Journal of chemical physics, 109(1), 1998, pp. 42-55
Authors:
CURTISS LA
RAGHAVACHARI K
REDFERN PC
STEFANOV BB
Citation: La. Curtiss et al., ASSESSMENT OF COMPLETE BASIS-SET METHODS FOR CALCULATION OF ENTHALPIES OF FORMATION, The Journal of chemical physics, 108(2), 1998, pp. 692-697
Authors:
KOHARA S
GOLDBACH A
KOURA N
SABOUNGI ML
CURTISS LA
Citation: S. Kohara et al., VIBRATIONAL FREQUENCIES OF SMALL SELENIUM MOLECULES, Chemical physics letters, 287(3-4), 1998, pp. 282-288
Authors:
REDFERN PC
BLAUDEAU JP
CURTISS LA
Citation: Pc. Redfern et al., ASSESSMENT OF MODIFIED GAUSSIAN-2 (G2) AND DENSITY-FUNCTIONAL THEORIES FOR MOLECULES CONTAINING 3RD-ROW ATOMS GA-KR, The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory, 101(46), 1997, pp. 8701-8705
Authors:
OLSON DH
ZYGMUNT SA
ERHARDT MK
CURTISS LA
ITON LE
Citation: Dh. Olson et al., EVIDENCE FOR DIMERIC AND TETRAMERIC WATER CLUSTERS IN HZSM-5, Zeolites, 18(5-6), 1997, pp. 347-349
Authors:
RAGHAVACHARI K
STEFANOV BB
CURTISS LA
Citation: K. Raghavachari et al., ACCURATE DENSITY-FUNCTIONAL THERMOCHEMISTRY FOR LARGER MOLECULES, Molecular physics, 91(3), 1997, pp. 555-559
Authors:
BLAUDEAU JP
MCGRATH MP
CURTISS LA
RADOM L
Citation: Jp. Blaudeau et al., EXTENSION OF GAUSSIAN-2 (G2) THEORY TO MOLECULES CONTAINING 3RD-ROW ATOMS K AND CA, The Journal of chemical physics, 107(13), 1997, pp. 5016-5021
Authors:
CURTISS LA
RAGHAVACHARI K
REDFERN PC
POPLE JA
Citation: La. Curtiss et al., ASSESSMENT OF GAUSSIAN-2 AND DENSITY-FUNCTIONAL THEORIES FOR THE COMPUTATION OF ENTHALPIES OF FORMATION, The Journal of chemical physics, 106(3), 1997, pp. 1063-1079
Authors:
RAGHAVACHARI K
STEFANOV BB
CURTISS LA
Citation: K. Raghavachari et al., ACCURATE THERMOCHEMISTRY FOR LARGER MOLECULES - GAUSSIAN-2 THEORY WITH BOND SEPARATION ENERGIES, The Journal of chemical physics, 106(16), 1997, pp. 6764-6767
Authors:
BLAUDEAU JP
CURTISS LA
Citation: Jp. Blaudeau et La. Curtiss, OPTIMIZED GAUSSIAN-BASIS SETS FOR USE WITH RELATIVISTIC EFFECTIVE (CORE) POTENTIALS - K, CA, GA-KR, International journal of quantum chemistry, 61(6), 1997, pp. 943-952
Authors:
DEUTSCH PW
CURTISS LA
BLAUDEAU JP
Citation: Pw. Deutsch et al., BINDING-ENERGIES OF GERMANIUM CLUSTERS, GE-N (N=2-5), Chemical physics letters, 270(5-6), 1997, pp. 413-418
Authors:
CURTISS LA
RAGHAVACHARI K
REDFERN PC
POPLE JA
Citation: La. Curtiss et al., INVESTIGATION OF THE USE OF B3LYP ZERO-POINT ENERGIES AND GEOMETRIES IN THE CALCULATION OF ENTHALPIES OF FORMATION, Chemical physics letters, 270(5-6), 1997, pp. 419-426
Authors:
SUTJIANTO A
CURTISS LA
Citation: A. Sutjianto et La. Curtiss, THEORETICAL-STUDY OF THE POTENTIAL-ENERGY SURFACE OF DIGLYME, Chemical physics letters, 264(1-2), 1997, pp. 127-133
Authors:
COOK AR
CURTISS LA
MILLER JR
Citation: Ar. Cook et al., FLUORESCENCE OF THE 1,4-BENZOQUINONE RADICAL-ANION, Journal of the American Chemical Society, 119(24), 1997, pp. 5729-5734
Authors:
REDFERN PC
HORNER DA
CURTISS LA
GRUEN DM
Citation: Pc. Redfern et al., THEORETICAL-STUDIES OF GROWTH OF DIAMOND (110) FROM DICARBON, Journal of physical chemistry, 100(28), 1996, pp. 11654-11663
Authors:
ZYGMUNT SA
CURTISS LA
ITON LE
ERHARDT MK
Citation: Sa. Zygmunt et al., COMPUTATIONAL STUDIES OF WATER-ADSORPTION IN THE ZEOLITE H-ZSM-5, Journal of physical chemistry, 100(16), 1996, pp. 6663-6671
Authors:
KOURA N
KOHARA S
TAKEUCHI K
TAKAHASHI S
CURTISS LA
GRIMSDITCH M
SABOUNGI ML
Citation: N. Koura et al., ALKALI CARBONATES - RAMAN-SPECTROSCOPY, AB-INITIO CALCULATIONS, AND STRUCTURE, Journal of molecular structure, 382(3), 1996, pp. 163-169
Authors:
OHARE PAG
ZYWOCINSKI A
CURTISS LA
Citation: Pag. Ohare et al., THERMODYNAMICS OF (GERMANIUM PLUS SELENIUM) - A REVIEW AND CRITICAL-ASSESSMENT, Journal of Chemical Thermodynamics, 28(5), 1996, pp. 459-480
Authors:
SENGUPTA B
CURTISS LA
MILLER JR
Citation: B. Sengupta et al., ELECTRON-BINDING ENERGY AND LONG-RANGE ELECTRONIC COUPLING - A THEORETICAL-STUDY, The Journal of chemical physics, 104(24), 1996, pp. 9888-9896