Catalogo Articoli (Spogli Riviste)

HELP
ATTENZIONE: attualmente gli articoli Current Contents (fonte ISI) a partire dall'anno 2002 sono consultabili sulla Risorsa On-Line

Le informazioni sugli articoli di fonte ISI sono coperte da copyright

La ricerca find articoli where authors phrase all words ' HILLIER IH' sort by level,fasc_key/DESCEND, pagina_ini_num/ASCEND ha restituito 103 riferimenti
Si mostrano 100 riferimenti a partire da 1
Selezionare un intervallo

Per ulteriori informazioni selezionare i riferimenti di interesse.

    1. Tresadern, G; Willis, J; Hillier, IH; Watt, CIF
      Hydride shift in substituted phenyl glyoxals: Interpretation of experimental rate data using electronic structure and variational transition state theory calculations

      PHYSICAL CHEMISTRY CHEMICAL PHYSICS
    2. Jitariu, LC; Wang, F; Hillier, IH; Pilling, MJ
      Unimolecular decomposition of the n-C3H7 radical. Direct dynamics calculation of the thermal rate constant

      PHYSICAL CHEMISTRY CHEMICAL PHYSICS
    3. Nicoll, RM; Hindle, SA; MacKenzie, G; Hillier, IH; Burton, NA
      Quantum mechanical/molecular mechanical methods and the study of kinetic isotope effects: modelling the covalent junction region and application to the enzyme xylose isomerase

      THEORETICAL CHEMISTRY ACCOUNTS
    4. Morao, I; Vincent, MA; Hillier, IH
      Do nitrogen-containing oxocarbons exist? Predictions of their stability and aromaticity

      JOURNAL OF PHYSICAL CHEMISTRY A
    5. Mohr, M; Bryce, RA; Hillier, IH
      Quantum chemical studies of carbohydrate reactivity: Acid catalyzed ring opening reactions

      JOURNAL OF PHYSICAL CHEMISTRY A
    6. McNamara, JP; Hillier, IH
      Mechanism of the hydrolysis of halogen nitrates in small water clusters studied by electronic structure methods

      JOURNAL OF PHYSICAL CHEMISTRY A
    7. Morao, I; Hillier, IH
      Magnetic analysis (NICS) of monoarylic cations. Linear relationship between aromaticity and Hammett constants (sigma(+)(p))

      TETRAHEDRON LETTERS
    8. Bryce, RA; Hillier, IH; Naismith, JH
      Carbohydrate-protein recognition: Molecular dynamics simulations and free energy analysis of oligosaccharide binding to Concanavalin A

      BIOPHYSICAL JOURNAL
    9. Nicoll, RM; Hillier, IH; Truhlar, DG
      Quantum mechanical dynamics of hydride transfer in polycyclic hydroxy ketones in the condensed phase

      JOURNAL OF THE AMERICAN CHEMICAL SOCIETY
    10. Faulder, PF; Tresadern, G; Chohan, KK; Scrutton, NS; Sutcliffe, MJ; Hillier, IH; Burton, NA
      QM/MM studies show substantial tunneling for the hydrogen-transfer reaction in methylamine dehydrogenase

      JOURNAL OF THE AMERICAN CHEMICAL SOCIETY
    11. Vincent, MA; Hillier, IH; Salsi, L
      The potential energy surfaces of N2O2 species: implications for selective catalytic reduction

      PCCP PHYSICAL CHEMISTRY CHEMICAL PHYSICS
    12. McNamara, JP; Hillier, IH
      Exploration of the atmospheric reactivity of N2O5 and HCl in small water clusters using electronic structure methods

      PHYSICAL CHEMISTRY CHEMICAL PHYSICS
    13. McNamara, JP; Hillier, IH
      Structure and reactivity of dinitrogen pentoxide in small water clusters studied by electronic structure calculations

      JOURNAL OF PHYSICAL CHEMISTRY A
    14. McNamara, JP; Tresadern, G; Hillier, IH
      Exploration of the mechanism of the activation of ClONO2 by HCl in small water clusters using electronic structure methods

      JOURNAL OF PHYSICAL CHEMISTRY A
    15. Hall, RJ; Hindle, SA; Burton, NA; Hillier, IH
      Aspects of hybrid QM/MM calculations: The treatment of the QM/MM interfaceregion and geometry optimization with an application to chorismate mutase

      JOURNAL OF COMPUTATIONAL CHEMISTRY
    16. Sheppard, DW; Burton, NA; Hillier, IH
      Ab initio hybrid quantum mechanical/molecular mechanical studies of the mechanisms of the enzymes protein kinase and thymidine phosphorylase

      JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM
    17. Hillier, IH; McDouall, JJW
      Special issue: A collection of papers from the 5th World Congress of Theoretically Oriented Chemists (WATOC), Imperial College, London, 1-6 August 1999 - Preface

      JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM
    18. Bryce, RA; Vincent, MA; Hillier, IH; Hall, RJ
      Structure and stability of galena (PbS) at the interface with aqueous solution: a combined embedded cluster/reaction field study

      JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM
    19. Steele, HM; Wright, K; Nygren, MA; Hillier, IH
      Interactions of the (001) surface of muscovite with Cu(II), Zn(II), and Cd(II): A computer simulation study

      GEOCHIMICA ET COSMOCHIMICA ACTA
    20. McNamara, JP; Hillier, IH
      The facile hydrolysis of chlorine nitrate in aqueous sulfate aerosols

      CHEMICAL PHYSICS LETTERS
    21. Hall, RJ; Hillier, IH; Vincent, MA
      Which density functional should be used to model hydration?

      CHEMICAL PHYSICS LETTERS
    22. Hart, JC; Sheppard, DW; Hillier, IH; Burton, NA
      What is the mechanism of phosphoryl transfer in protein kinases? A hybrid quantum mechanical/molecular mechanical study

      CHEMICAL COMMUNICATIONS
    23. Smith, A; Vincent, MA; Hillier, IH
      Mechanism of acid dissociation in water clusters: Electronic structure studies of (H2O)(n)HX (n = 4, 7; X = OH, F, HS, HSO3, OOSO2H, OOH center dot SO2)

      JOURNAL OF PHYSICAL CHEMISTRY A
    24. McNamara, JP; Hillier, IH
      Exploration of the mechanism of the hydrolysis of chlorine nitrate in small water clusters using electronic structure methods

      JOURNAL OF PHYSICAL CHEMISTRY A
    25. Bryce, RA; Vincent, MA; Hillier, IH
      Binding energy of F(H2O)(-) and the simulation of fluoride water clusters using a hybrid QM MM (fluctuating charge) potential

      JOURNAL OF PHYSICAL CHEMISTRY A
    26. Hillier, IH
      Chemical reactivity studied by hybrid QM/MM methods

      THEOCHEM-JOURNAL OF MOLECULAR STRUCTURE
    27. Vincent, MA; Hillier, IH; Hall, RJ; Thomas, EJ
      Stereospecificity in reactions of allylstannanes with aldehydes explored by electronic structure calculations

      JOURNAL OF ORGANIC CHEMISTRY
    28. Wright, K; Hillier, IH; Vincent, MA; Kresse, G
      Dissociation of water on the surface of galena (PbS): A comparison of periodic and cluster models

      JOURNAL OF CHEMICAL PHYSICS
    29. Vaughn, SJ; Akhmatskaya, EV; Vincent, MA; Masters, AJ; Hillier, IH
      Monte Carlo simulation of F-(H2O)(4) using an ab initio potential

      JOURNAL OF CHEMICAL PHYSICS
    30. Akhmatskaya, EV; Cooper, MD; Burton, NA; Masters, AJ; Hillier, IH
      Monte Carlo simulations of water clusters on a parallel computer using an ab initio potential

      INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY
    31. Vincent, MA; Salsi, LD; Hillier, IH
      NO reduction: reaction of a readily formed intermediate (NO)(3) or (NO)(3)(-)

      CHEMICAL PHYSICS LETTERS
    32. McNamara, JP; Tresadern, G; Hillier, IH
      The facile decomposition of chlorine nitrate in small water clusters

      CHEMICAL PHYSICS LETTERS
    33. Wright, K; Hillier, IH; Vaughan, DJ; Vincent, MA
      Cluster models of the dissociation of water on the surface of galena (PbS)

      CHEMICAL PHYSICS LETTERS
    34. TANTANAK D; VINCENT MA; HILLIER IH
      ELUCIDATION OF THE MECHANISM OF ALKENE EPOXIDATION BY HYDROGEN-PEROXIDE CATALYZED BY TITANOSILICATES - A COMPUTATIONAL STUDY

      Chemical communications
    35. HOBSON LA; VINCENT MA; THOMAS EJ; HILLIER IH
      ON THE ORIGIN OF 1,5-INDUCTION IN TIN(IV) HALIDE-PROMOTED REACTIONS OF 4-ALKOXYALK-2-ENYLSTANNANES WITH ALDEHYDES

      Chemical communications
    36. Child, MS; Darling, GR; Kroes, GJ; Truhlar, DG; Light, JC; McCormack, DA; Tozer, DJ; Clary, DC; Bird, DM; Zhang, JZH; Holloway, S; Taylor, PR; Persson, M; Jackson, BE; Anderson, JB; Bowman, JM; Thompson, DL; Hynes, JT; Basilevsky, MV; Chandler, D; Sprik, M; Morokuma, K; Bolhuis, PG; Al-Halabi, AS; Hammer, B; Davidson, ER; Tully, JC; Martinez, TJ; Hillier, IH; Meier, RJ; Schulten, KJ; Kuppermann, A
      General discussion

      Faraday discussions
    37. Burton, NA; Harrison, MJ; Hart, JC; Hillier, IH; Sheppard, DW
      Prediction of the mechanisms of enzyme-catalysed reactions using hybrid quantum mechanical molecular mechanical methods

      Faraday discussions
    38. Truhlar, DG; Jorgensen, WL; Nguyen, MT; Anderson, JB; Chandler, D; Hammes-Schiffer, S; Bolhuis, PG; Hillier, IH; Dellago, C; Connor, JNL; Basilevsky, MV; Tully, JC; Bowman, JM; Goldfield, EM; Katz, G; Martinez, TJ; Jakubetz, W; Schranz, HW; Schulten, KJ; Sprik, M; Schatz, GC; Hynes, JT; Williams, IH; Taylor, PR; Verma, CS; Lagana, A; Morokuma, K; Trindle, C; Schaefer, HF; Burton, NA; Blancafort, L
      General discussion

      Faraday discussions
    39. BRADBROOK GM; GLEICHMANN T; HARROP SJ; HABASH J; RAFTERY J; KALB J; YARIV J; HILLIER IH; HELLIWELL JR
      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
    40. BRYCE RA; VINCENT MA; MALCOLM NOJ; HILLIER IH; BURTON NA
      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
    41. VINCENT MA; PALMER IJ; HILLIER IH; AKHMATSKAYA E
      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
    42. Hart, JC; Hillier, IH; Burton, NA; Sheppard, DW
      An alternative role for the conserved Asp residue in phosphoryl transfer reactions

      JOURNAL OF THE AMERICAN CHEMICAL SOCIETY
    43. AKHMATSKAYA EV; APPS CJ; HILLIER IH; MASTERS AJ; WATT NE; WHITEHEAD JC
      FORMATION OF H2SO4 FROM SO3 AND H2O, CATALYZED IN WATER CLUSTERS

      Chemical communications
    44. VINCENT MA; HILLIER IH; PALMER IJ
      WHAT ARE THE REACTING SPECIES IN THE OXIDATION OF BISULFITE BY HYDROGEN-PEROXIDE IN WATER CLUSTERS

      Chemical communications
    45. HART JC; BURTON NA; HILLIER IH; HARRISON MJ; JEWSBURY P
      PREDICTION OF TRANSITION-STATE STRUCTURE IN PROTEIN-TYROSINE-PHOSPHATASE CATALYSIS USING A HYBRID QM MM POTENTIAL/

      Chemical communications
    46. SHERWOOD P; DEVRIES AH; COLLINS SJ; GREATBANKS SP; BURTON NA; VINCENT MA; HILLIER IH
      COMPUTER-SIMULATION OF ZEOLITE STRUCTURE AND REACTIVITY USING EMBEDDED-CLUSTER METHODS

      Faraday discussions
    47. AHMED M; APPS CJ; BUESNEL R; HUGHES C; HILLIER IH; WATT NE; WHITEHEAD JC
      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
    48. AKHMATSKAYA EV; APPS CJ; HILLIER IH; MASTERS AJ; PALMER IJ; WATT NE; VINCENT MA; WHITEHEAD JC
      HYDROLYSIS OF SO3 AND CLONO2 IN WATER CLUSTERS - A COMBINED EXPERIMENTAL AND THEORETICAL-STUDY

      Journal of the Chemical Society. Faraday transactions
    49. GREATBANKS SP; HILLIER IH; GARNER CD; JOULE JA
      THE RELATIVE STABILITIES OF DIHYDROPTERINS - A COMMENT ON THE STRUCTURE OF MOCO, THE COFACTOR OF THE OXOMOLYBDOENZYMES

      Perkin transactions. 2
    50. DAVIDSON MM; GUEST JM; CRAW JS; HILLIER IH; VINCENT MA
      CONFORMATIONAL AND SOLVATION ASPECTS OF THE CHORISMATE-PREPHENATE REARRANGEMENT STUDIED BY AB-INITIO ELECTRONIC-STRUCTURE AND SIMULATION METHODS

      Perkin transactions. 2
    51. CRAW JS; COOPER MD; HILLIER IH
      THE STRUCTURE AND INTERMOLECULAR INTERACTIONS OF A CREATININE DESIGNED RECEPTOR COMPLEX, STUDIED BY AB-INITIO METHODS

      Perkin transactions. 2
    52. GUEST JM; CRAW JS; VINCENT MA; HILLIER IH
      THE EFFECT OF WATER ON THE CLAISEN REARRANGEMENT OF ALLYL VINYL ETHER- THEORETICAL METHODS INCLUDING EXPLICIT SOLVENT AND ELECTRON CORRELATION

      Perkin transactions. 2
    53. GREATBANKS SP; HILLIER IH; SHERWOOD P
      COMPARISON OF EMBEDDED-CLUSTER MODELS TO STUDY ZEOLITE CATALYSIS - PROTON-TRANSFER REACTIONS IN ACIDIC CHABAZITE

      Journal of computational chemistry
    54. VINCENT MA; PALMER IJ; HILLIER IH
      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
    55. CRAW JS; HILLIER IH; MORRIS GA; VINCENT MA
      THEORETICAL AND EXPERIMENTAL STUDIES OF THE BARRIER TO AMINE ROTATIONIN CREATININE - INFLUENCE OF SOLVATION MODELS AND EXPLICIT SOLVATION

      Molecular physics
    56. BUESNEL R; HILLIER IH; MASTERS AJ
      A MOLECULAR-DYNAMICS STUDY OF THE CONFORMATION OF THE ALANINE DIPEPTIDE IN AQUEOUS-SOLUTION USING A QUANTUM-MECHANICAL POTENTIAL

      Molecular physics
    57. BECKER U; GREATBANKS SP; ROSSO KM; HILLIER IH; VAUGHAN DJ
      AN EMBEDDING APPROACH FOR THE CALCULATION OF STM IMAGES - METHOD DEVELOPMENT AND APPLICATION TO GALENA (PBS)

      The Journal of chemical physics
    58. CRAW JS; GREATBANKS SP; HILLIER IH; HARRISON MJ; BURTON NA
      SOLVATION AND SOLID-STATE EFFECTS ON THE STRUCTURE AND ENERGETICS OF THE TAUTOMERS OF CREATININE

      The Journal of chemical physics
    59. ANDREWS SB; BURTON NA; HILLIER IH
      A CORRECTIVE POTENTIAL FOR HYDROGEN IN DENSITY-FUNCTIONAL CALCULATIONS

      Chemical physics letters
    60. BRYCE RA; BUESNEL R; HILLIER IH; BURTON NA
      A SOLVATION MODEL USING A HYBRID QUANTUM MECHANICAL MOLECULAR MECHANICAL POTENTIAL WITH FLUCTUATING SOLVENT CHARGES/

      Chemical physics letters
    61. ANDREWS SB; BURTON NA; HILLIER IH
      A STEPWISE REACTION-PATH FOR THE HOMOLYTIC CHEMISORPTION OF H-2 ONTO THE MGO(100) SURFACE

      Chemical physics letters
    62. AKHMATSKAYA EV; COOPER MD; BURTON NA; MASTERS AJ; HILLIER IH
      MONTE-CARLO SIMULATIONS OF WATER CLUSTERS ON A PARALLEL COMPUTER USING AN AB-INITIO POTENTIAL

      Chemical physics letters
    63. HARRISON MJ; BURTON NA; HILLIER IH
      CATALYTIC MECHANISM OF THE ENZYME PAPAIN - PREDICTIONS WITH A HYBRID QUANTUM-MECHANICAL MOLECULAR MECHANICAL POTENTIAL

      Journal of the American Chemical Society
    64. HARRISON MJ; BURTON NA; HILLIER IH; GOULD IR
      MECHANISM AND TRANSITION-STATE STRUCTURE FOR PAPAIN-CATALYZED AMIDE HYDROLYSIS, USING A HYBRID QM MM POTENTIAL/

      Chemical communications
    65. DAVIDSON MM; GOULD IR; HILLIER IH
      THE MECHANISM OF THE CATALYSIS OF THE CLAISEN REARRANGEMENT OF CHORISMATE TO PREPHENATE BY THE CHORISMATE MUTASE FROM BACILLUS-SUBTILIS - AMOLECULAR MECHANICS AND HYBRID QUANTUM-MECHANICAL MOLECULAR MECHANICAL STUDY

      Perkin transactions. 2
    66. VINCENT MA; BURTON NA; HILLIER IH
      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
    67. CRAW JS; GUEST JM; COOPER MD; BURTON NA; HILLIER IH
      EFFECT OF HYDRATION ON THE BARRIER TO INTERNAL-ROTATION IN FORMAMIDE - QUANTUM-MECHANICAL CALCULATIONS INCLUDING EXPLICIT SOLVENT AND CONTINUUM MODELS

      Journal of physical chemistry
    68. GREATBANKS SP; HILLIER IH; BURTON NA; SHERWOOD P
      ADSORPTION OF WATER AND METHANOL ON ZEOLITE BRONSTED ACID SITES - AN AB-INITIO, EMBEDDED-CLUSTER STUDY INCLUDING ELECTRON CORRELATION

      The Journal of chemical physics
    69. PALMER IJ; BROWN WB; HILLIER IH
      SIMULATION OF THE CHARGE-TRANSFER ABSORPTION OF THE H2O O-2 VAN-DER-WAALS COMPLEX USING HIGH-LEVEL AB-INITIO CALCULATIONS/

      The Journal of chemical physics
    70. ANDREWS SB; BURTON NA; HILLIER IH; HOLENDER JM; GILLAN MJ
      MOLECULAR ELECTRONIC-STRUCTURE CALCULATIONS EMPLOYING A PLANE-WAVE BASIS - A COMPARISON WITH GAUSSIAN-BASIS CALCULATIONS

      Chemical physics letters
    71. BROWN WB; HILLIER IH; MASTERS AJ; PALMER IJ; DOSSANTOS DHV; STEIN M; VINCENT MA
      MODELING THE PHOTONUCLEATION OF WATER-VAPOR BY UV IN THE PRESENCE OF OXYGEN AND THE ABSENCE OF POLLUTANTS

      Faraday discussions
    72. BALL S; ASHFOLD MNR; HANCOCK G; ZELLNER R; RAVISHANKARA AR; HERNANDEZ R; SMITH IWM; WODTKE AM; PYLE JA; CRUTZEN PJ; TUCK AF; GERSHENZON YM; CLARY DC; PLANE JMC; WHITEHEAD JC; HILLIER IH; MOLINA MJ; HERRMANN H; BROWN WB; MASTERS AJ; DOSSANTOS DHV; OKUMURA M; VAIDA V; ROSCOE HK; PETER T; CARSLAW K
      ATMOSPHERIC CHEMISTRY - MEASUREMENTS, MECHANISMS AND MODELS - GENERALDISCUSSION

      Faraday discussions
    73. GOULD IR; BURTON NA; HALL RJ; HILLIER IH
      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
    74. DAVIDSON MM; GOULD IR; HILLIER IH
      CONTRIBUTION OF TRANSITION-STATE BINDING TO THE CATALYTIC ACTIVITY OFBACILLUS-SUBTILIS CHORISMATE MUTASE

      Journal of the Chemical Society, Chemical Communications
    75. HALL RJ; DAVIDSON MM; BURTON NA; HILLIER IH
      COMBINED DENSITY-FUNCTIONAL, SELF-CONSISTENT REACTION FIELD MODEL OF SOLVATION

      Journal of physical chemistry
    76. CRAW JS; VINCENT MA; HILLIER IH; WALLWORK AL
      AB-INITIO QUANTUM-CHEMICAL CALCULATIONS ON URANYL UO22+ PLUTONYL PUO22+, AND THEIR NITRATES AND SULFATES

      Journal of physical chemistry
    77. DAVIDSON MM; HILLIER IH
      AQUEOUS ACCELERATION OF THE CLAISEN REARRANGEMENT OF ALLYL VINYL ETHER - A HYBRID, EXPLICIT SOLVENT, AND CONTINUUM MODEL

      Journal of physical chemistry
    78. VINCENT MA; HILLIER IH
      STRUCTURES ON THE SINGLET AND TRIPLET O3H2 POTENTIAL-ENERGY SURFACES - IMPLICATIONS FOR PHOTONUCLEATION OF WATER IN THE PRESENCE OF MOLECULAR-OXYGEN

      Journal of physical chemistry
    79. BUESNEL R; HILLIER IH; MASTERS AJ
      MOLECULAR-DYNAMICS SIMULATION OF THE IONIZATION OF HYDROGEN-CHLORIDE IN WATER CLUSTERS USING A QUANTUM-MECHANICAL POTENTIAL

      Chemical physics letters
    80. DAVIDSON MM; HILLIER IH; VINCENT MA
      THE CLAISEN REARRANGEMENT OF ALLYL VINYL ETHER IN THE GAS-PHASE AND AQUEOUS-SOLUTION - STRUCTURES AND ENERGIES PREDICTED BY HIGH-LEVEL AB-INITIO CALCULATIONS

      Chemical physics letters
    81. GREATBANKS SP; SHERWOOD P; HILLIER IH; HALL RJ; BURTON NA; GOULD IR
      ADSORPTION ENERGIES OF NH3 AND NH4- AN EMBEDDED-CLUSTER MODEL INCLUDING ELECTRON CORRELATION( IN ZEOLITES )

      Chemical physics letters
    82. VINCENT MA; HILLIER IH; BURTON NA
      ELECTRON CORRELATION AND THE STRUCTURE OF 1-HYDROTRIOXY AND 2-HYDROTRIOXY - AN AB-INITIO AND DENSITY-FUNCTIONAL APPROACH

      Chemical physics letters
    83. CHIU SSL; MCDOUALL JJW; HILLIER IH
      PREDICTION OF WHOLE REACTION PATHS FOR LARGE MOLECULAR-SYSTEMS

      Journal of the Chemical Society. Faraday transactions
    84. POTTS AW; FHADIL HF; BENSON JM; HILLIER IH; MACDOWELL AA; JONES S
      FIXED-FREQUENCY AND THRESHOLD PHOTOELECTRON-SPECTROSCOPY OF MOLECULARCORE LEVELS USING SYNCHROTRON-RADIATION

      Journal of physics. B, Atomic molecular and optical physics
    85. YOUNG PE; HILLIER IH; GOULD IR
      ACCURATE PREDICTION OF THE SOLVATION OF NUCLEOTIDE BASE-PAIRS USING AN AB-INITIO CONTINUUM MODEL

      Perkin transactions. 2
    86. DAVIDSON MM; HILLIER IH
      CLAISEN REARRANGEMENT OF CHORISMIC ACID AND RELATED ANALOGS - AN AB-INITIO MOLECULAR-ORBITAL STUDY

      Perkin transactions. 2
    87. COOPER MD; BURTON NA; HALL RJ; HILLIER IH
      COMBINED HARTREE-FOCK AND DENSITY-FUNCTIONAL THEORY - A DISTRIBUTED-MEMORY PARALLEL IMPLEMENTATION

      Journal of molecular structure. Theochem
    88. GOULD IR; HILLIER IH
      THE RELATION BETWEEN HYDROGEN-BOND STRENGTHS AND VIBRATIONAL FREQUENCY-SHIFTS - A THEORETICAL-STUDY OF COMPLEXES OF OXYGEN AND NITROGEN PROTON ACCEPTORS AND WATER

      Journal of molecular structure. Theochem
    89. DAVIDSON MM; HILLIER IH; HALL RJ; BURTON NA
      MODELING THE REACTION OH--]HCO3(-) IN THE GAS-PHASE AND IN AQUEOUS-SOLUTION - A COMBINED DENSITY-FUNCTIONAL CONTINUUM APPROACH(CO2)

      Molecular physics
    90. GREATBANKS SP; SHERWOOD P; HILLIER IH
      EMBEDDED LUSTER MODEL FOR THE AB-INITIO STUDY OF BRONSTED ACIDITY IN ZEOLITES

      Journal of physical chemistry
    91. POTTS AW; FHADIL HF; BENSON JM; HILLIER IH
      FIXED-FREQUENCY AND THRESHOLD MOLECULAR PHOTOELECTRON-SPECTRA OF S-1S, SI-1S AND CL-1S CORE LEVELS

      Chemical physics letters
    92. DAVIDSON MM; HILLIER IH
      CALCULATION OF TRANSITION-STATE STRUCTURES AND KINETIC ISOTOPE EFFECTS IN THE CLAISEN REARRANGEMENT OF ALLYL VINYL ETHER AND CHORISMIC ACID

      Chemical physics letters
    93. HALL RJ; BURTON NA; HILLIER IH; YOUNG PE
      TAUTOMERIC EQUILIBRIA IN 2-HYDROXYPYRIDINE AND IN CYTOSINE - AN ASSESSMENT OF DENSITY-FUNCTIONAL METHODS, INCLUDING GRADIENT CORRECTIONS

      Chemical physics letters
    94. GOULD IR; CORNELL WD; HILLIER IH
      A QUANTUM-MECHANICAL INVESTIGATION OF THE CONFORMATIONAL ENERGETICS OF THE ALANINE AND GLYCINE DIPEPTIDES IN THE GAS-PHASE AND IN AQUEOUS-SOLUTION

      Journal of the American Chemical Society
    95. DAVIDSON MM; HILLIER IH; HALL RJ; BURTON NA
      EFFECT OF SOLVENT ON THE CLAISEN REARRANGEMENT OF ALLYL VINYL ETHER USING AB-INITIO CONTINUUM METHODS

      Journal of the American Chemical Society
    96. BURTON NA; CHIU SSL; DAVIDSON MM; GREEN DVS; HILLIER IH; MCDOUALL JJW; VINCENT MA
      ROTATION ABOUT THE C-N BOND IN FORMAMIDE - AN AB-INITIO MOLECULAR-ORBITAL STUDY OF STRUCTURE AND ENERGETICS IN THE GAS-PHASE AND IN SOLUTION

      Journal of the Chemical Society. Faraday transactions
    97. GOULD IR; VINCENT MA; HILLIER IH
      A THEORETICAL-STUDY OF THE INFRARED-SPECTRA OF GUANINE TAUTOMERS

      Spectrochimica acta. Part A: Molecular spectroscopy
    98. PARCHMENT OG; BURTON NA; HILLIER IH; VINCENT MA
      PREDICTIONS OF TAUTOMERIC EQUILIBRIA IN 2-HYDROXYPYRIDINE AND PYRIDINE-2-THIOL - CORRELATION-EFFECTS AND POSSIBLE DISCREPANCIES WITH EXPERIMENT

      Perkin transactions. 2
    99. GOULD IR; HILLIER IH
      MODELING OF TAUTOMERIC EQUILIBRIA OF 5-HYDROXYISOXAZOLE IN AQUEOUS-SOLUTION

      Perkin transactions. 2
    100. YOUNG P; GREEN DVS; HILLIER IH; BURTON NA
      ASSESSMENT OF QUANTUM-MECHANICAL CONTINUUM MODELS OF SOLVATION - THE PREDICTION OF TAUTOMER EQUILIBRIA, PARTITION-COEFFICIENTS AND AMINE BASICITY

      Molecular physics


ASDD Area Sistemi Dipartimentali e Documentali, Università di Bologna, Catalogo delle riviste ed altri periodici
Documento generato il 27/01/21 alle ore 07:51:22