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Results: 1-25 | 26-50 | 51-66
Results: 1-25/66
ELUCIDATION OF THE MECHANISM OF ALKENE EPOXIDATION BY HYDROGEN-PEROXIDE CATALYZED BY TITANOSILICATES - A COMPUTATIONAL STUDY
Authors: TANTANAK D VINCENT MA HILLIER IH
Citation: D. Tantanak et al., ELUCIDATION OF THE MECHANISM OF ALKENE EPOXIDATION BY HYDROGEN-PEROXIDE CATALYZED BY TITANOSILICATES - A COMPUTATIONAL STUDY, Chemical communications, (9), 1998, pp. 1031-1032
ON THE ORIGIN OF 1,5-INDUCTION IN TIN(IV) HALIDE-PROMOTED REACTIONS OF 4-ALKOXYALK-2-ENYLSTANNANES WITH ALDEHYDES
Authors: HOBSON LA VINCENT MA THOMAS EJ HILLIER IH
Citation: La. Hobson et al., ON THE ORIGIN OF 1,5-INDUCTION IN TIN(IV) HALIDE-PROMOTED REACTIONS OF 4-ALKOXYALK-2-ENYLSTANNANES WITH ALDEHYDES, Chemical communications, (8), 1998, pp. 899-900
X-RAY AND MOLECULAR-DYNAMICS STUDIES OF CONCANAVALIN-A GLUCOSIDE AND MANNOSIDE COMPLEXES - RELATING STRUCTURE TO THERMODYNAMICS OF BINDING
Authors: BRADBROOK GM GLEICHMANN T HARROP SJ HABASH J RAFTERY J KALB J YARIV J HILLIER IH HELLIWELL JR
Citation: Gm. Bradbrook et al., X-RAY AND MOLECULAR-DYNAMICS STUDIES OF CONCANAVALIN-A GLUCOSIDE AND MANNOSIDE COMPLEXES - RELATING STRUCTURE TO THERMODYNAMICS OF BINDING, Journal of the Chemical Society. Faraday transactions, 94(11), 1998, pp. 1603-1611
COOPERATIVE EFFECTS IN THE STRUCTURING OF FLUORIDE WATER CLUSTERS - AB-INITIO HYBRID QUANTUM MECHANICAL MOLECULAR MECHANICAL MODEL INCORPORATING POLARIZABLE FLUCTUATING CHARGE SOLVENT/
Authors: BRYCE RA VINCENT MA MALCOLM NOJ HILLIER IH BURTON NA
Citation: Ra. Bryce et al., COOPERATIVE EFFECTS IN THE STRUCTURING OF FLUORIDE WATER CLUSTERS - AB-INITIO HYBRID QUANTUM MECHANICAL MOLECULAR MECHANICAL MODEL INCORPORATING POLARIZABLE FLUCTUATING CHARGE SOLVENT/, The Journal of chemical physics, 109(8), 1998, pp. 3077-3085
EXPLORATION OF THE MECHANISM OF THE OXIDATION OF SULFUR-DIOXIDE AND BISULFITE BY HYDROGEN-PEROXIDE IN WATER CLUSTERS USING AB-INITIO METHODS
Authors: VINCENT MA PALMER IJ HILLIER IH AKHMATSKAYA E
Citation: Ma. Vincent et al., EXPLORATION OF THE MECHANISM OF THE OXIDATION OF SULFUR-DIOXIDE AND BISULFITE BY HYDROGEN-PEROXIDE IN WATER CLUSTERS USING AB-INITIO METHODS, Journal of the American Chemical Society, 120(14), 1998, pp. 3431-3439
FORMATION OF H2SO4 FROM SO3 AND H2O, CATALYZED IN WATER CLUSTERS
Authors: AKHMATSKAYA EV APPS CJ HILLIER IH MASTERS AJ WATT NE WHITEHEAD JC
Citation: Ev. Akhmatskaya et al., FORMATION OF H2SO4 FROM SO3 AND H2O, CATALYZED IN WATER CLUSTERS, Chemical communications, (7), 1997, pp. 707-707
WHAT ARE THE REACTING SPECIES IN THE OXIDATION OF BISULFITE BY HYDROGEN-PEROXIDE IN WATER CLUSTERS
Authors: VINCENT MA HILLIER IH PALMER IJ
Citation: Ma. Vincent et al., WHAT ARE THE REACTING SPECIES IN THE OXIDATION OF BISULFITE BY HYDROGEN-PEROXIDE IN WATER CLUSTERS, Chemical communications, (18), 1997, pp. 1725-1726
PREDICTION OF TRANSITION-STATE STRUCTURE IN PROTEIN-TYROSINE-PHOSPHATASE CATALYSIS USING A HYBRID QM MM POTENTIAL/
Authors: HART JC BURTON NA HILLIER IH HARRISON MJ JEWSBURY P
Citation: Jc. Hart et al., PREDICTION OF TRANSITION-STATE STRUCTURE IN PROTEIN-TYROSINE-PHOSPHATASE CATALYSIS USING A HYBRID QM MM POTENTIAL/, Chemical communications, (15), 1997, pp. 1431-1432
COMPUTER-SIMULATION OF ZEOLITE STRUCTURE AND REACTIVITY USING EMBEDDED-CLUSTER METHODS
Authors: SHERWOOD P DEVRIES AH COLLINS SJ GREATBANKS SP BURTON NA VINCENT MA HILLIER IH
Citation: P. Sherwood et al., COMPUTER-SIMULATION OF ZEOLITE STRUCTURE AND REACTIVITY USING EMBEDDED-CLUSTER METHODS, Faraday discussions, (106), 1997, pp. 79-92
ADSORPTION OF NXOY-BASED MOLECULES ON LARGE WATER CLUSTERS - AN EXPERIMENTAL AND THEORETICAL-STUDY
Authors: AHMED M APPS CJ BUESNEL R HUGHES C HILLIER IH WATT NE WHITEHEAD JC
Citation: M. Ahmed et al., ADSORPTION OF NXOY-BASED MOLECULES ON LARGE WATER CLUSTERS - AN EXPERIMENTAL AND THEORETICAL-STUDY, The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory, 101(7), 1997, pp. 1254-1259
HYDROLYSIS OF SO3 AND CLONO2 IN WATER CLUSTERS - A COMBINED EXPERIMENTAL AND THEORETICAL-STUDY
Authors: AKHMATSKAYA EV APPS CJ HILLIER IH MASTERS AJ PALMER IJ WATT NE VINCENT MA WHITEHEAD JC
Citation: Ev. Akhmatskaya et al., HYDROLYSIS OF SO3 AND CLONO2 IN WATER CLUSTERS - A COMBINED EXPERIMENTAL AND THEORETICAL-STUDY, Journal of the Chemical Society. Faraday transactions, 93(16), 1997, pp. 2775-2779
THE RELATIVE STABILITIES OF DIHYDROPTERINS - A COMMENT ON THE STRUCTURE OF MOCO, THE COFACTOR OF THE OXOMOLYBDOENZYMES
Authors: GREATBANKS SP HILLIER IH GARNER CD JOULE JA
Citation: Sp. Greatbanks et al., THE RELATIVE STABILITIES OF DIHYDROPTERINS - A COMMENT ON THE STRUCTURE OF MOCO, THE COFACTOR OF THE OXOMOLYBDOENZYMES, Perkin transactions. 2, (8), 1997, pp. 1529-1534
CONFORMATIONAL AND SOLVATION ASPECTS OF THE CHORISMATE-PREPHENATE REARRANGEMENT STUDIED BY AB-INITIO ELECTRONIC-STRUCTURE AND SIMULATION METHODS
Authors: DAVIDSON MM GUEST JM CRAW JS HILLIER IH VINCENT MA
Citation: Mm. Davidson et al., CONFORMATIONAL AND SOLVATION ASPECTS OF THE CHORISMATE-PREPHENATE REARRANGEMENT STUDIED BY AB-INITIO ELECTRONIC-STRUCTURE AND SIMULATION METHODS, Perkin transactions. 2, (7), 1997, pp. 1395-1400
THE STRUCTURE AND INTERMOLECULAR INTERACTIONS OF A CREATININE DESIGNED RECEPTOR COMPLEX, STUDIED BY AB-INITIO METHODS
Authors: CRAW JS COOPER MD HILLIER IH
Citation: Js. Craw et al., THE STRUCTURE AND INTERMOLECULAR INTERACTIONS OF A CREATININE DESIGNED RECEPTOR COMPLEX, STUDIED BY AB-INITIO METHODS, Perkin transactions. 2, (5), 1997, pp. 869-871
THE EFFECT OF WATER ON THE CLAISEN REARRANGEMENT OF ALLYL VINYL ETHER- THEORETICAL METHODS INCLUDING EXPLICIT SOLVENT AND ELECTRON CORRELATION
Authors: GUEST JM CRAW JS VINCENT MA HILLIER IH
Citation: Jm. Guest et al., THE EFFECT OF WATER ON THE CLAISEN REARRANGEMENT OF ALLYL VINYL ETHER- THEORETICAL METHODS INCLUDING EXPLICIT SOLVENT AND ELECTRON CORRELATION, Perkin transactions. 2, (1), 1997, pp. 71-74
COMPARISON OF EMBEDDED-CLUSTER MODELS TO STUDY ZEOLITE CATALYSIS - PROTON-TRANSFER REACTIONS IN ACIDIC CHABAZITE
Authors: GREATBANKS SP HILLIER IH SHERWOOD P
Citation: Sp. Greatbanks et al., COMPARISON OF EMBEDDED-CLUSTER MODELS TO STUDY ZEOLITE CATALYSIS - PROTON-TRANSFER REACTIONS IN ACIDIC CHABAZITE, Journal of computational chemistry, 18(4), 1997, pp. 562-568
AN AB-INITIO STUDY OF THE STRUCTURE AND ENERGETICS OF THE BISULFITE ION IN THE GAS-PHASE AND IN AQUEOUS-SOLUTION
Authors: VINCENT MA PALMER IJ HILLIER IH
Citation: Ma. Vincent et al., AN AB-INITIO STUDY OF THE STRUCTURE AND ENERGETICS OF THE BISULFITE ION IN THE GAS-PHASE AND IN AQUEOUS-SOLUTION, Journal of molecular structure. Theochem, 394(1), 1997, pp. 1-9
THEORETICAL AND EXPERIMENTAL STUDIES OF THE BARRIER TO AMINE ROTATIONIN CREATININE - INFLUENCE OF SOLVATION MODELS AND EXPLICIT SOLVATION
Authors: CRAW JS HILLIER IH MORRIS GA VINCENT MA
Citation: Js. Craw et al., THEORETICAL AND EXPERIMENTAL STUDIES OF THE BARRIER TO AMINE ROTATIONIN CREATININE - INFLUENCE OF SOLVATION MODELS AND EXPLICIT SOLVATION, Molecular physics, 92(3), 1997, pp. 421-427
A MOLECULAR-DYNAMICS STUDY OF THE CONFORMATION OF THE ALANINE DIPEPTIDE IN AQUEOUS-SOLUTION USING A QUANTUM-MECHANICAL POTENTIAL
Authors: BUESNEL R HILLIER IH MASTERS AJ
Citation: R. Buesnel et al., A MOLECULAR-DYNAMICS STUDY OF THE CONFORMATION OF THE ALANINE DIPEPTIDE IN AQUEOUS-SOLUTION USING A QUANTUM-MECHANICAL POTENTIAL, Molecular physics, 90(5), 1997, pp. 787-792
AN EMBEDDING APPROACH FOR THE CALCULATION OF STM IMAGES - METHOD DEVELOPMENT AND APPLICATION TO GALENA (PBS)
Authors: BECKER U GREATBANKS SP ROSSO KM HILLIER IH VAUGHAN DJ
Citation: U. Becker et al., AN EMBEDDING APPROACH FOR THE CALCULATION OF STM IMAGES - METHOD DEVELOPMENT AND APPLICATION TO GALENA (PBS), The Journal of chemical physics, 107(18), 1997, pp. 7537-7542
SOLVATION AND SOLID-STATE EFFECTS ON THE STRUCTURE AND ENERGETICS OF THE TAUTOMERS OF CREATININE
Authors: CRAW JS GREATBANKS SP HILLIER IH HARRISON MJ BURTON NA
Citation: Js. Craw et al., SOLVATION AND SOLID-STATE EFFECTS ON THE STRUCTURE AND ENERGETICS OF THE TAUTOMERS OF CREATININE, The Journal of chemical physics, 106(16), 1997, pp. 6612-6617
A CORRECTIVE POTENTIAL FOR HYDROGEN IN DENSITY-FUNCTIONAL CALCULATIONS
Authors: ANDREWS SB BURTON NA HILLIER IH
Citation: Sb. Andrews et al., A CORRECTIVE POTENTIAL FOR HYDROGEN IN DENSITY-FUNCTIONAL CALCULATIONS, Chemical physics letters, 280(1-2), 1997, pp. 73-78
A SOLVATION MODEL USING A HYBRID QUANTUM MECHANICAL MOLECULAR MECHANICAL POTENTIAL WITH FLUCTUATING SOLVENT CHARGES/
Authors: BRYCE RA BUESNEL R HILLIER IH BURTON NA
Citation: Ra. Bryce et al., A SOLVATION MODEL USING A HYBRID QUANTUM MECHANICAL MOLECULAR MECHANICAL POTENTIAL WITH FLUCTUATING SOLVENT CHARGES/, Chemical physics letters, 279(5-6), 1997, pp. 367-371
A STEPWISE REACTION-PATH FOR THE HOMOLYTIC CHEMISORPTION OF H-2 ONTO THE MGO(100) SURFACE
Authors: ANDREWS SB BURTON NA HILLIER IH
Citation: Sb. Andrews et al., A STEPWISE REACTION-PATH FOR THE HOMOLYTIC CHEMISORPTION OF H-2 ONTO THE MGO(100) SURFACE, Chemical physics letters, 269(5-6), 1997, pp. 475-478
MONTE-CARLO SIMULATIONS OF WATER CLUSTERS ON A PARALLEL COMPUTER USING AN AB-INITIO POTENTIAL
Authors: AKHMATSKAYA EV COOPER MD BURTON NA MASTERS AJ HILLIER IH
Citation: Ev. Akhmatskaya et al., MONTE-CARLO SIMULATIONS OF WATER CLUSTERS ON A PARALLEL COMPUTER USING AN AB-INITIO POTENTIAL, Chemical physics letters, 267(1-2), 1997, pp. 105-110
Risultati: 1-25 | 26-50 | 51-66