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Results: 1-25 | 26-32
Results: 1-25/32
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
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
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
CATALYTIC MECHANISM OF THE ENZYME PAPAIN - PREDICTIONS WITH A HYBRID QUANTUM-MECHANICAL MOLECULAR MECHANICAL POTENTIAL
Authors: HARRISON MJ BURTON NA HILLIER IH
Citation: Mj. Harrison et al., CATALYTIC MECHANISM OF THE ENZYME PAPAIN - PREDICTIONS WITH A HYBRID QUANTUM-MECHANICAL MOLECULAR MECHANICAL POTENTIAL, Journal of the American Chemical Society, 119(50), 1997, pp. 12285-12291
MECHANISM AND TRANSITION-STATE STRUCTURE FOR PAPAIN-CATALYZED AMIDE HYDROLYSIS, USING A HYBRID QM MM POTENTIAL/
Authors: HARRISON MJ BURTON NA HILLIER IH GOULD IR
Citation: Mj. Harrison et al., MECHANISM AND TRANSITION-STATE STRUCTURE FOR PAPAIN-CATALYZED AMIDE HYDROLYSIS, USING A HYBRID QM MM POTENTIAL/, Chemical communications, (24), 1996, pp. 2769-2770
PREDICTION OF THE STRUCTURES AND VIBRATIONAL FREQUENCIES OF OXYWATER AND 1-HYDROTRIOXY AND 2-HYDROTRIOXY BY THE STUDY OF OXYHYDROGEN SPECIES, USING DENSITY-FUNCTIONAL THEORY AND HIGH-LEVEL AB-INITIO METHODS
Authors: VINCENT MA BURTON NA HILLIER IH
Citation: Ma. Vincent et al., PREDICTION OF THE STRUCTURES AND VIBRATIONAL FREQUENCIES OF OXYWATER AND 1-HYDROTRIOXY AND 2-HYDROTRIOXY BY THE STUDY OF OXYHYDROGEN SPECIES, USING DENSITY-FUNCTIONAL THEORY AND HIGH-LEVEL AB-INITIO METHODS, Molecular physics, 87(4), 1996, pp. 945-959
EFFECT OF HYDRATION ON THE BARRIER TO INTERNAL-ROTATION IN FORMAMIDE - QUANTUM-MECHANICAL CALCULATIONS INCLUDING EXPLICIT SOLVENT AND CONTINUUM MODELS
Authors: CRAW JS GUEST JM COOPER MD BURTON NA HILLIER IH
Citation: Js. Craw et al., EFFECT OF HYDRATION ON THE BARRIER TO INTERNAL-ROTATION IN FORMAMIDE - QUANTUM-MECHANICAL CALCULATIONS INCLUDING EXPLICIT SOLVENT AND CONTINUUM MODELS, Journal of physical chemistry, 100(15), 1996, pp. 6304-6309
ADSORPTION OF WATER AND METHANOL ON ZEOLITE BRONSTED ACID SITES - AN AB-INITIO, EMBEDDED-CLUSTER STUDY INCLUDING ELECTRON CORRELATION
Authors: GREATBANKS SP HILLIER IH BURTON NA SHERWOOD P
Citation: Sp. Greatbanks et al., ADSORPTION OF WATER AND METHANOL ON ZEOLITE BRONSTED ACID SITES - AN AB-INITIO, EMBEDDED-CLUSTER STUDY INCLUDING ELECTRON CORRELATION, The Journal of chemical physics, 105(9), 1996, pp. 3770-3776
CARDIAC ASSIST DEVICES
Authors: HILL AG GROOM RC BURTON NA LEFRAK EA
Citation: Ag. Hill et al., CARDIAC ASSIST DEVICES, International anesthesiology clinics, 34(2), 1996, pp. 85-94
MOLECULAR ELECTRONIC-STRUCTURE CALCULATIONS EMPLOYING A PLANE-WAVE BASIS - A COMPARISON WITH GAUSSIAN-BASIS CALCULATIONS
Authors: ANDREWS SB BURTON NA HILLIER IH HOLENDER JM GILLAN MJ
Citation: Sb. Andrews et al., MOLECULAR ELECTRONIC-STRUCTURE CALCULATIONS EMPLOYING A PLANE-WAVE BASIS - A COMPARISON WITH GAUSSIAN-BASIS CALCULATIONS, Chemical physics letters, 261(4-5), 1996, pp. 521-526
DISCUSSION OF THROMBOEMBOLISM AND BLEEDING
Authors: PORTNER PM HETZER R COPELAND JG ROSE EA VONSEGESSER LK EIDELMAN B OLSEN DB BURTON NA GRIFFITH BP
Citation: Pm. Portner et al., DISCUSSION OF THROMBOEMBOLISM AND BLEEDING, The Annals of thoracic surgery, 61(1), 1996, pp. 378-379
TAUTOMERISM IN URACIL, CYTOSINE AND GUANINE - A COMPARISON OF ELECTRON CORRELATION PREDICTED BY AB-INITIO AND DENSITY-FUNCTIONAL THEORY METHODS
Authors: GOULD IR BURTON NA HALL RJ HILLIER IH
Citation: Ir. Gould et al., TAUTOMERISM IN URACIL, CYTOSINE AND GUANINE - A COMPARISON OF ELECTRON CORRELATION PREDICTED BY AB-INITIO AND DENSITY-FUNCTIONAL THEORY METHODS, Journal of molecular structure. Theochem, 331(1-2), 1995, pp. 147-154
COMBINED DENSITY-FUNCTIONAL, SELF-CONSISTENT REACTION FIELD MODEL OF SOLVATION
Authors: HALL RJ DAVIDSON MM BURTON NA HILLIER IH
Citation: Rj. Hall et al., COMBINED DENSITY-FUNCTIONAL, SELF-CONSISTENT REACTION FIELD MODEL OF SOLVATION, Journal of physical chemistry, 99(3), 1995, pp. 921-924
ADSORPTION ENERGIES OF NH3 AND NH4- AN EMBEDDED-CLUSTER MODEL INCLUDING ELECTRON CORRELATION( IN ZEOLITES )
Authors: GREATBANKS SP SHERWOOD P HILLIER IH HALL RJ BURTON NA GOULD IR
Citation: Sp. Greatbanks et al., ADSORPTION ENERGIES OF NH3 AND NH4- AN EMBEDDED-CLUSTER MODEL INCLUDING ELECTRON CORRELATION( IN ZEOLITES ), Chemical physics letters, 234(4-6), 1995, pp. 367-372
ELECTRON CORRELATION AND THE STRUCTURE OF 1-HYDROTRIOXY AND 2-HYDROTRIOXY - AN AB-INITIO AND DENSITY-FUNCTIONAL APPROACH
Authors: VINCENT MA HILLIER IH BURTON NA
Citation: Ma. Vincent et al., ELECTRON CORRELATION AND THE STRUCTURE OF 1-HYDROTRIOXY AND 2-HYDROTRIOXY - AN AB-INITIO AND DENSITY-FUNCTIONAL APPROACH, Chemical physics letters, 233(1-2), 1995, pp. 111-114
SYNOVIAL SARCOMA OF THE HEART - CORRELATION WITH CYTOGENETIC FINDINGS
Authors: IYENGAR V LINEBERGER AS KERMAN S BURTON NA
Citation: V. Iyengar et al., SYNOVIAL SARCOMA OF THE HEART - CORRELATION WITH CYTOGENETIC FINDINGS, Archives of pathology and laboratory medicine, 119(11), 1995, pp. 1080-1082
IMPROVED MORTALITY AND REHABILITATION OF TRANSPLANT CANDIDATES TREATED WITH A LONG-TERM IMPLANTABLE LEFT-VENTRICULAR ASSIST SYSTEM
Authors: FRAZIER OH ROSE EA MCCARTHY P BURTON NA TECTOR A LEVIN H KAYNE HL POIRIER VL DASSE KA
Citation: Oh. Frazier et al., IMPROVED MORTALITY AND REHABILITATION OF TRANSPLANT CANDIDATES TREATED WITH A LONG-TERM IMPLANTABLE LEFT-VENTRICULAR ASSIST SYSTEM, Annals of surgery, 222(3), 1995, pp. 327-338
COMBINED HARTREE-FOCK AND DENSITY-FUNCTIONAL THEORY - A DISTRIBUTED-MEMORY PARALLEL IMPLEMENTATION
Authors: COOPER MD BURTON NA HALL RJ HILLIER IH
Citation: Md. Cooper et al., COMBINED HARTREE-FOCK AND DENSITY-FUNCTIONAL THEORY - A DISTRIBUTED-MEMORY PARALLEL IMPLEMENTATION, Journal of molecular structure. Theochem, 121, 1994, pp. 97-107
MODELING THE REACTION OH--]HCO3(-) IN THE GAS-PHASE AND IN AQUEOUS-SOLUTION - A COMBINED DENSITY-FUNCTIONAL CONTINUUM APPROACH(CO2)
Authors: DAVIDSON MM HILLIER IH HALL RJ BURTON NA
Citation: Mm. Davidson et al., MODELING THE REACTION OH--]HCO3(-) IN THE GAS-PHASE AND IN AQUEOUS-SOLUTION - A COMBINED DENSITY-FUNCTIONAL CONTINUUM APPROACH(CO2), Molecular physics, 83(2), 1994, pp. 327-333
ARTIFICIAL CIRCULATORY SUPPORT WITH TEXTURED INTERIOR SURFACES - A COUNTERINTUITIVE APPROACH TO MINIMIZING THROMBOEMBOLISM
Authors: ROSE EA LEVIN HR OZ MC FRAZIER OH MACMANUS Q BURTON NA LEFRAK EA
Citation: Ea. Rose et al., ARTIFICIAL CIRCULATORY SUPPORT WITH TEXTURED INTERIOR SURFACES - A COUNTERINTUITIVE APPROACH TO MINIMIZING THROMBOEMBOLISM, Circulation, 90(5), 1994, pp. 87-91
Risultati: 1-25 | 26-32