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Results: 1-18 |
Results: 18
INTERACTION OF WATER WITH THE (1X1) AND (2X1) SURFACES OF ALPHA-FE2O3(012)
Authors: HENDERSON MA JOYCE SA RUSTAD JR
Citation: Ma. Henderson et al., INTERACTION OF WATER WITH THE (1X1) AND (2X1) SURFACES OF ALPHA-FE2O3(012), Surface science, 417(1), 1998, pp. 66-81
MOLECULAR-DYNAMICS STUDY OF PROTON BINDING TO SILICA SURFACES
Authors: RUSTAD JR WASSERMAN E FELMY AR WILKE C
Citation: Jr. Rustad et al., MOLECULAR-DYNAMICS STUDY OF PROTON BINDING TO SILICA SURFACES, Journal of colloid and interface science, 198(1), 1998, pp. 119-129
THE HYDROLYSIS AND CARBONATE COMPLEXATION OF STRONTIUM AND CALCIUM INAQUEOUS-SOLUTION - USE OF MOLECULAR MODELING CALCULATIONS IN THE DEVELOPMENT OF AQUEOUS THERMODYNAMIC MODELS
Authors: FELMY AR DIXON DA RUSTAD JR MASON MJ ONISHI LM
Citation: Ar. Felmy et al., THE HYDROLYSIS AND CARBONATE COMPLEXATION OF STRONTIUM AND CALCIUM INAQUEOUS-SOLUTION - USE OF MOLECULAR MODELING CALCULATIONS IN THE DEVELOPMENT OF AQUEOUS THERMODYNAMIC MODELS, Journal of Chemical Thermodynamics, 30(9), 1998, pp. 1103-1120
MOLECULAR STATICS CALCULATIONS OF PROTON BINDING TO GOETHITE SURFACES- THERMODYNAMIC MODELING OF THE SURFACE CHARGING AND PROTONATION OF GOETHITE IN AQUEOUS-SOLUTION
Authors: FELMY AR RUSTAD JR
Citation: Ar. Felmy et Jr. Rustad, MOLECULAR STATICS CALCULATIONS OF PROTON BINDING TO GOETHITE SURFACES- THERMODYNAMIC MODELING OF THE SURFACE CHARGING AND PROTONATION OF GOETHITE IN AQUEOUS-SOLUTION, Geochimica et cosmochimica acta, 62(1), 1998, pp. 25-31
AN EXTENDED MOLECULAR MECHANICS (MM3(96)) FORCE-FIELD FOR BENZOCROWN ETHERS, CALIXARENES, AND SPHERANDS
Authors: HAY BP YANG LR ZHANG DL RUSTAD JR WASSERMAN E
Citation: Bp. Hay et al., AN EXTENDED MOLECULAR MECHANICS (MM3(96)) FORCE-FIELD FOR BENZOCROWN ETHERS, CALIXARENES, AND SPHERANDS, Journal of molecular structure. Theochem, 417(1-2), 1997, pp. 19-34
CONFORMATIONAL-ANALYSIS OF CROWN-ETHERS .2. 15-CROWN-5
Authors: PAULSEN MD RUSTAD JR HAY BP
Citation: Md. Paulsen et al., CONFORMATIONAL-ANALYSIS OF CROWN-ETHERS .2. 15-CROWN-5, Journal of molecular structure. Theochem, 397, 1997, pp. 1-12
EWALD METHODS FOR POLARIZABLE SURFACES WITH APPLICATION TO HYDROXYLATION AND HYDROGEN-BONDING ON THE (012)SURFACE AND (001)SURFACE OF ALPHA-FE2O3
Authors: WASSERMAN E RUSTAD JR FELMY AR HAY BP HALLEY JW
Citation: E. Wasserman et al., EWALD METHODS FOR POLARIZABLE SURFACES WITH APPLICATION TO HYDROXYLATION AND HYDROGEN-BONDING ON THE (012)SURFACE AND (001)SURFACE OF ALPHA-FE2O3, Surface science, 385(2-3), 1997, pp. 217-239
INTERACTION POTENTIAL OF AL3+ IN WATER FROM FIRST PRINCIPLES CALCULATIONS
Authors: WASSERMAN E RUSTAD JR XANTHEAS SS
Citation: E. Wasserman et al., INTERACTION POTENTIAL OF AL3+ IN WATER FROM FIRST PRINCIPLES CALCULATIONS, The Journal of chemical physics, 106(23), 1997, pp. 9769-9780
WHY THE ADDITION OF NEUTRAL OXYGEN DONOR GROUPS PROMOTES SELECTIVITY FOR LARGER METAL-IONS
Authors: HAY BP RUSTAD JR
Citation: Bp. Hay et Jr. Rustad, WHY THE ADDITION OF NEUTRAL OXYGEN DONOR GROUPS PROMOTES SELECTIVITY FOR LARGER METAL-IONS, Supramolecular chemistry, 6(3-4), 1996, pp. 383-390
STRUCTURAL CRITERIA FOR THE RATIONAL DESIGN OF SELECTIVE LIGANDS .2. EFFECT OF ALKYL SUBSTITUTION ON METAL-ION COMPLEX STABILITY WITH LIGANDS BEARING ETHYLENE-BRIDGED ETHER DONORS
Authors: HAY BP ZHANG DL RUSTAD JR
Citation: Bp. Hay et al., STRUCTURAL CRITERIA FOR THE RATIONAL DESIGN OF SELECTIVE LIGANDS .2. EFFECT OF ALKYL SUBSTITUTION ON METAL-ION COMPLEX STABILITY WITH LIGANDS BEARING ETHYLENE-BRIDGED ETHER DONORS, Inorganic chemistry, 35(9), 1996, pp. 2650-2658
MOLECULAR STATICS CALCULATIONS FOR IRON-OXIDE AND OXYHYDROXIDE MINERALS - TOWARD A FLEXIBLE MODEL OF THE REACTIVE MINERAL-WATER INTERFACE
Authors: RUSTAD JR FELMY AR HAY BP
Citation: Jr. Rustad et al., MOLECULAR STATICS CALCULATIONS FOR IRON-OXIDE AND OXYHYDROXIDE MINERALS - TOWARD A FLEXIBLE MODEL OF THE REACTIVE MINERAL-WATER INTERFACE, Geochimica et cosmochimica acta, 60(9), 1996, pp. 1553-1562
MOLECULAR STATICS CALCULATIONS OF PROTON BINDING TO GOETHITE SURFACES- A NEW APPROACH TO ESTIMATION OF STABILITY-CONSTANTS FOR MULTISITE SURFACE COMPLEXATION MODELS
Authors: RUSTAD JR FELMY AR HAY BP
Citation: Jr. Rustad et al., MOLECULAR STATICS CALCULATIONS OF PROTON BINDING TO GOETHITE SURFACES- A NEW APPROACH TO ESTIMATION OF STABILITY-CONSTANTS FOR MULTISITE SURFACE COMPLEXATION MODELS, Geochimica et cosmochimica acta, 60(9), 1996, pp. 1563-1576
CONFORMATIONAL-ANALYSIS OF CROWN-ETHERS .1. 12-CROWN-4
Authors: HAY BP RUSTAD JR ZIPPERER JP WESTER DW
Citation: Bp. Hay et al., CONFORMATIONAL-ANALYSIS OF CROWN-ETHERS .1. 12-CROWN-4, Journal of molecular structure. Theochem, 337(1), 1995, pp. 39-47
MOLECULAR-DYNAMICS SIMULATION OF IRON(III) AND ITS HYDROLYSIS PRODUCTS IN AQUEOUS-SOLUTION
Authors: RUSTAD JR HAY BP HALLEY JW
Citation: Jr. Rustad et al., MOLECULAR-DYNAMICS SIMULATION OF IRON(III) AND ITS HYDROLYSIS PRODUCTS IN AQUEOUS-SOLUTION, The Journal of chemical physics, 102(1), 1995, pp. 427-431
A MOLECULAR-DYNAMICS STUDY OF SOLVATED ORTHOSILICIC ACID AND ORTHOSILICATE ANION USING PARAMETERIZED POTENTIALS
Authors: RUSTAD JR HAY BP
Citation: Jr. Rustad et Bp. Hay, A MOLECULAR-DYNAMICS STUDY OF SOLVATED ORTHOSILICIC ACID AND ORTHOSILICATE ANION USING PARAMETERIZED POTENTIALS, Geochimica et cosmochimica acta, 59(7), 1995, pp. 1251-1257
STRUCTURAL CRITERIA FOR THE RATIONAL DESIGN OF SELECTIVE LIGANDS - EXTENSION OF THE MM3 FORCE-FIELD TO ALIPHATIC ETHER COMPLEXES OF THE ALKALI AND ALKALINE-EARTH CATIONS
Authors: HAY BP RUSTAD JR
Citation: Bp. Hay et Jr. Rustad, STRUCTURAL CRITERIA FOR THE RATIONAL DESIGN OF SELECTIVE LIGANDS - EXTENSION OF THE MM3 FORCE-FIELD TO ALIPHATIC ETHER COMPLEXES OF THE ALKALI AND ALKALINE-EARTH CATIONS, Journal of the American Chemical Society, 116(14), 1994, pp. 6316-6326
COMPOSITIONAL EFFECTS ON THE TRANSPORT AND THERMODYNAMIC PROPERTIES OF MGO-SIO2 MIXTURES USING MOLECULAR-DYNAMICS
Authors: WASSERMAN EA YUEN DA RUSTAD JR
Citation: Ea. Wasserman et al., COMPOSITIONAL EFFECTS ON THE TRANSPORT AND THERMODYNAMIC PROPERTIES OF MGO-SIO2 MIXTURES USING MOLECULAR-DYNAMICS, Physics of the earth and planetary interiors, 77(3-4), 1993, pp. 189-203
QUANTITATIVE STRUCTURE STABILITY RELATIONSHIP FOR POTASSIUM-ION COMPLEXATION BY CROWN-ETHERS - A MOLECULAR MECHANICS AND AB-INITIO STUDY
Authors: HAY BP RUSTAD JR HOSTETLER CJ
Citation: Bp. Hay et al., QUANTITATIVE STRUCTURE STABILITY RELATIONSHIP FOR POTASSIUM-ION COMPLEXATION BY CROWN-ETHERS - A MOLECULAR MECHANICS AND AB-INITIO STUDY, Journal of the American Chemical Society, 115(24), 1993, pp. 11158-11164
Risultati: 1-18 |