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Results: 1-25 | 26-40
Results: 1-25/40
DENSITY-FUNCTIONAL STUDIES OF WEAK BASE INTERACTIONS WITH HYDROXYL-GROUPS - MODELS FOR ADSORPTION COMPLEXES OF WEAK BASES IN MICROPOROUS MATERIALS
Authors: OMALLEY PJ FARNWORTH KJ
Citation: Pj. Omalley et Kj. Farnworth, DENSITY-FUNCTIONAL STUDIES OF WEAK BASE INTERACTIONS WITH HYDROXYL-GROUPS - MODELS FOR ADSORPTION COMPLEXES OF WEAK BASES IN MICROPOROUS MATERIALS, JOURNAL OF PHYSICAL CHEMISTRY B, 102(23), 1998, pp. 4507-4515
GAS-PHASE AND WATER SOLUTION CONFORMATIONAL-ANALYSIS OF THE HERBICIDEDIURON (DCMU) - AN AB-INITIO STUDY
Authors: DOSSANTOS HF OMALLEY PJ DEALMEIDA WB
Citation: Hf. Dossantos et al., GAS-PHASE AND WATER SOLUTION CONFORMATIONAL-ANALYSIS OF THE HERBICIDEDIURON (DCMU) - AN AB-INITIO STUDY, Theoretical Chemistry accounts ( Theoretical Chemistry accounts (Print)), 99(5), 1998, pp. 301-311
B3LYP, HYBRID DENSITY-FUNCTIONAL STUDIES OF THE DUROSEMIQUINONE RADICAL - THE EFFECT OF SYMMETRICAL AND ASYMMETRICAL HYDROGEN-BONDING ON SPIN-DENSITIES AND HYPERFINE COUPLINGS
Authors: OMALLEY PJ
Citation: Pj. Omalley, B3LYP, HYBRID DENSITY-FUNCTIONAL STUDIES OF THE DUROSEMIQUINONE RADICAL - THE EFFECT OF SYMMETRICAL AND ASYMMETRICAL HYDROGEN-BONDING ON SPIN-DENSITIES AND HYPERFINE COUPLINGS, The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory, 102(1), 1998, pp. 248-253
ELECTRONIC-STRUCTURE STUDIES OF CARBONIUM-IONS AND THEIR FORMATION WITHIN ACIDIC ZEOLITES
Authors: COLLINS SJ OMALLEY PJ
Citation: Sj. Collins et Pj. Omalley, ELECTRONIC-STRUCTURE STUDIES OF CARBONIUM-IONS AND THEIR FORMATION WITHIN ACIDIC ZEOLITES, Topics in catalysis, 6(1-4), 1998, pp. 151-161
WINDFLOW CIRCULATION PATTERNS IN A COASTAL DUNE BLOWOUT, SOUTH COAST OF LAKE MICHIGAN
Authors: FRASER GS BENNETT SW OLYPHANT GA BAUCH NJ FERGUSON V GELLASCH CA MILLARD CL MUELLER B OMALLEY PJ WAY JN WOODFIELD MC
Citation: Gs. Fraser et al., WINDFLOW CIRCULATION PATTERNS IN A COASTAL DUNE BLOWOUT, SOUTH COAST OF LAKE MICHIGAN, Journal of coastal research, 14(2), 1998, pp. 451-460
ENDOCRINE AND TESTICULAR CHANGES IN A SHORT-DAY SEASONALLY BREEDING BIRD, THE EMU (DROMAIUS NOVAEHOLLANDIAE), IN SOUTHWESTERN AUSTRALIA
Authors: MALECKI IA MARTIN GB OMALLEY PJ MEYER GT TALBOT RT SHARP PJ
Citation: Ia. Malecki et al., ENDOCRINE AND TESTICULAR CHANGES IN A SHORT-DAY SEASONALLY BREEDING BIRD, THE EMU (DROMAIUS NOVAEHOLLANDIAE), IN SOUTHWESTERN AUSTRALIA, Animal reproduction science, 53(1-4), 1998, pp. 143-155
EMS AGENDA FOR THE FUTURE - WHERE WE ARE ... WHERE WE WANT TO BE
Authors: DELBRIDGE TR BAILEY B CHEW JL CONN AKT KRAKEEL JJ MANZ D MILLER DR OMALLEY PJ RYAN SD SPAITE DW STEWART RD SUTER RE WILSON M
Citation: Tr. Delbridge et al., EMS AGENDA FOR THE FUTURE - WHERE WE ARE ... WHERE WE WANT TO BE, Annals of emergency medicine, 31(2), 1998, pp. 251-263
A DENSITY-FUNCTIONAL STUDY OF THE EFFECT OF ORIENTATION OF HYDROGEN-BOND DONATION ON THE HYPERFINE COUPLINGS OF BENZOSEMIQUINONES - RELEVANCE TO SEMIQUINONE-PROTEIN HYDROGEN-BONDING INTERACTIONS IN-VIVO
Authors: OMALLEY PJ
Citation: Pj. Omalley, A DENSITY-FUNCTIONAL STUDY OF THE EFFECT OF ORIENTATION OF HYDROGEN-BOND DONATION ON THE HYPERFINE COUPLINGS OF BENZOSEMIQUINONES - RELEVANCE TO SEMIQUINONE-PROTEIN HYDROGEN-BONDING INTERACTIONS IN-VIVO, Chemical physics letters, 291(3-4), 1998, pp. 367-374
DENSITY-FUNCTIONAL CALCULATED C-13 AND O-17 HYPERFINE COUPLINGS FOR THE UBISEMIQUINONE ANION-RADICAL IN AN ALCOHOL SOLVENT MODEL AND IN A MODEL OF THE Q(A) BINDING-SITE OF RHODOBACTER-SPHAEROIDES
Authors: OMALLEY PJ
Citation: Pj. Omalley, DENSITY-FUNCTIONAL CALCULATED C-13 AND O-17 HYPERFINE COUPLINGS FOR THE UBISEMIQUINONE ANION-RADICAL IN AN ALCOHOL SOLVENT MODEL AND IN A MODEL OF THE Q(A) BINDING-SITE OF RHODOBACTER-SPHAEROIDES, Chemical physics letters, 285(1-2), 1998, pp. 99-104
HYBRID DENSITY-FUNCTIONAL STUDIES OF THE OXIDATION OF PHENOL-IMIDAZOLE HYDROGEN-BONDED COMPLEXES - A MODEL FOR TYROSINE OXIDATION IN OXYGENIC PHOTOSYNTHESIS
Authors: OMALLEY PJ
Citation: Pj. Omalley, HYBRID DENSITY-FUNCTIONAL STUDIES OF THE OXIDATION OF PHENOL-IMIDAZOLE HYDROGEN-BONDED COMPLEXES - A MODEL FOR TYROSINE OXIDATION IN OXYGENIC PHOTOSYNTHESIS, Journal of the American Chemical Society, 120(45), 1998, pp. 11732-11737
H-1, C-13, AND O-17 ISOTROPIC AND ANISOTROPIC HYPER-FINE COUPLINGS FOR THE PLASTOSEMIQUINONE ANION-RADICAL
Authors: OMALLEY PJ
Citation: Pj. Omalley, H-1, C-13, AND O-17 ISOTROPIC AND ANISOTROPIC HYPER-FINE COUPLINGS FOR THE PLASTOSEMIQUINONE ANION-RADICAL, Journal of the American Chemical Society, 120(20), 1998, pp. 5093-5097
EFFECT OF HYDROGEN-BONDING ON THE SPIN-DENSITY DISTRIBUTION AND HYPERFINE COUPLINGS OF THE P-BENZOSEMIQUINONE ANION-RADICAL IN ALCOHOL SOLVENTS - A HYBRID DENSITY-FUNCTIONAL STUDY
Authors: OMALLEY PJ
Citation: Pj. Omalley, EFFECT OF HYDROGEN-BONDING ON THE SPIN-DENSITY DISTRIBUTION AND HYPERFINE COUPLINGS OF THE P-BENZOSEMIQUINONE ANION-RADICAL IN ALCOHOL SOLVENTS - A HYBRID DENSITY-FUNCTIONAL STUDY, The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory, 101(50), 1997, pp. 9813-9817
HYBRID DENSITY-FUNCTIONAL STUDY OF THE P-BENZOSEMIQUINONE ANION-RADICAL - THE INFLUENCE OF HYDROGEN-BONDING ON GEOMETRY AND HYPERFINE COUPLINGS
Authors: OMALLEY PJ
Citation: Pj. Omalley, HYBRID DENSITY-FUNCTIONAL STUDY OF THE P-BENZOSEMIQUINONE ANION-RADICAL - THE INFLUENCE OF HYDROGEN-BONDING ON GEOMETRY AND HYPERFINE COUPLINGS, The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory, 101(35), 1997, pp. 6334-6338
A DENSITY-FUNCTIONAL STUDY OF THE EFFECT OF REDUCTION ON THE GEOMETRYAND ELECTRON-AFFINITY OF HYDROGEN-BONDED 1,4-BENZOQUINONE - IMPLICATIONS FOR QUINONE REDUCTION AND PROTONATION IN PHOTOSYNTHETIC REACTION CENTERS
Authors: OMALLEY PJ
Citation: Pj. Omalley, A DENSITY-FUNCTIONAL STUDY OF THE EFFECT OF REDUCTION ON THE GEOMETRYAND ELECTRON-AFFINITY OF HYDROGEN-BONDED 1,4-BENZOQUINONE - IMPLICATIONS FOR QUINONE REDUCTION AND PROTONATION IN PHOTOSYNTHETIC REACTION CENTERS, Chemical physics letters, 274(1-3), 1997, pp. 251-254
H-1, C-13 AND O-17 ISOTROPIC AND ANISOTROPIC HYPERFINE COUPLING PREDICTION FOR THE TYROSYL RADICAL USING HYBRID DENSITY-FUNCTIONAL METHODS
Authors: OMALLEY PJ ELLSON D
Citation: Pj. Omalley et D. Ellson, H-1, C-13 AND O-17 ISOTROPIC AND ANISOTROPIC HYPERFINE COUPLING PREDICTION FOR THE TYROSYL RADICAL USING HYBRID DENSITY-FUNCTIONAL METHODS, Biochimica et biophysica acta. Bioenergetics, 1320(1), 1997, pp. 65-72
DENSITY-FUNCTIONAL STUDIES OF CARBONIUM-IONS
Authors: COLLINS SJ OMALLEY PJ
Citation: Sj. Collins et Pj. Omalley, DENSITY-FUNCTIONAL STUDIES OF CARBONIUM-IONS, Journal of the Chemical Society. Faraday transactions, 92(22), 1996, pp. 4347-4355
DENSITY-FUNCTIONAL STUDY OF ACIDIC HYDROXYL-GROUPS IN ZEOLITES AND THEIR INTERACTION WITH CARBON-MONOXIDE
Authors: FARNWORTH KJ OMALLEY PJ
Citation: Kj. Farnworth et Pj. Omalley, DENSITY-FUNCTIONAL STUDY OF ACIDIC HYDROXYL-GROUPS IN ZEOLITES AND THEIR INTERACTION WITH CARBON-MONOXIDE, Journal of physical chemistry, 100(5), 1996, pp. 1814-1819
H-1, C-13 AND O-17 PRINCIPAL HYPERFINE TENSOR DETERMINATION FOR THE P-BENZOSEMIQUINONE ANION-RADICAL USING HYBRID DENSITY-FUNCTIONAL METHODS
Authors: OMALLEY PJ
Citation: Pj. Omalley, H-1, C-13 AND O-17 PRINCIPAL HYPERFINE TENSOR DETERMINATION FOR THE P-BENZOSEMIQUINONE ANION-RADICAL USING HYBRID DENSITY-FUNCTIONAL METHODS, Chemical physics letters, 262(6), 1996, pp. 797-800
THE CALCULATION OF H-1,C-13, N-14 ISOTROPIC AND ANISOTROPIC HYPERFINEINTERACTIONS FOR THE 3-METHYL INDOLE CATION AND NEUTRAL RADICALS USING HYBRID DENSITY-FUNCTIONAL METHODS - MODELS FOR IN-VIVO TRYPTOPHAN-BASED RADICALS
Authors: OMALLEY PJ ELLSON DA
Citation: Pj. Omalley et Da. Ellson, THE CALCULATION OF H-1,C-13, N-14 ISOTROPIC AND ANISOTROPIC HYPERFINEINTERACTIONS FOR THE 3-METHYL INDOLE CATION AND NEUTRAL RADICALS USING HYBRID DENSITY-FUNCTIONAL METHODS - MODELS FOR IN-VIVO TRYPTOPHAN-BASED RADICALS, Chemical physics letters, 260(3-4), 1996, pp. 492-498
DENSITY-FUNCTIONAL STUDIES OF FREE-RADICALS - ACCURATE GEOMETRY AND HYPERFINE COUPLING PREDICTION FOR SEMIQUINONE ANIONS
Authors: OMALLEY PJ COLLINS SJ
Citation: Pj. Omalley et Sj. Collins, DENSITY-FUNCTIONAL STUDIES OF FREE-RADICALS - ACCURATE GEOMETRY AND HYPERFINE COUPLING PREDICTION FOR SEMIQUINONE ANIONS, Chemical physics letters, 259(3-4), 1996, pp. 296-300
A MOLECULAR MECHANICS AND SEMIEMPIRICAL CONFORMATIONAL-ANALYSIS OF THE HERBICIDE DIURON INHIBITOR OF PHOTOSYSTEM-II
Authors: DEALMEIDA WB DOSSANTOS HF OMALLEY PJ
Citation: Wb. Dealmeida et al., A MOLECULAR MECHANICS AND SEMIEMPIRICAL CONFORMATIONAL-ANALYSIS OF THE HERBICIDE DIURON INHIBITOR OF PHOTOSYSTEM-II, Structural chemistry, 6(6), 1995, pp. 383-389
AN AB-INITIO STUDY OF THE MOLECULAR-COMPLEXES FORMED BETWEEN H2S AND THE ACID SITES OF ZEOLITES
Authors: SOSCUN HJ OMALLEY PJ HINCHLIFFE A
Citation: Hj. Soscun et al., AN AB-INITIO STUDY OF THE MOLECULAR-COMPLEXES FORMED BETWEEN H2S AND THE ACID SITES OF ZEOLITES, Journal of molecular structure. Theochem, 341, 1995, pp. 237-251
AB-INITIO MOLECULAR-ORBITAL AND MOLECULAR GRAPHICS STUDIES OF BENZENEADSORPTION IN NAY ZEOLITE
Authors: OMALLEY PJ BRAITHWAITE CJ
Citation: Pj. Omalley et Cj. Braithwaite, AB-INITIO MOLECULAR-ORBITAL AND MOLECULAR GRAPHICS STUDIES OF BENZENEADSORPTION IN NAY ZEOLITE, Zeolites, 15(3), 1995, pp. 198-201
A THEORETICAL DESCRIPTION FOR THE MONOMOLECULAR CRACKING OF C-C BONDSOVER ACIDIC ZEOLITES
Authors: COLLINS SJ OMALLEY PJ
Citation: Sj. Collins et Pj. Omalley, A THEORETICAL DESCRIPTION FOR THE MONOMOLECULAR CRACKING OF C-C BONDSOVER ACIDIC ZEOLITES, Journal of catalysis, 153(1), 1995, pp. 94-99
THE MECHANISM OF ALKANE ACTIVATION OVER ZEOLITE BRONSTED ACID SITES -A DENSITY-FUNCTIONAL STUDY
Authors: COLLINS SJ OMALLEY PJ
Citation: Sj. Collins et Pj. Omalley, THE MECHANISM OF ALKANE ACTIVATION OVER ZEOLITE BRONSTED ACID SITES -A DENSITY-FUNCTIONAL STUDY, Chemical physics letters, 246(6), 1995, pp. 555-561
Risultati: 1-25 | 26-40