Publications
171 results found
Mercer IP, Gould IR, Klug DR, 1999, A quantum mechanical/molecular mechanical approach to relaxation dynamics: Calculation of the optical properties of solvated bacteriochlorophyll-a, Journal of Physical Chemistry B, Vol: 103, Pages: 7720-7727, ISSN: 1089-5647
Fournier T, Scholes GD, Gould IR, et al., 1999, Triplet 1-nitronaphthalene and competitive energy and electron transfer reactions with trans-stilbene, Laser Chemistry, Vol: 19, Pages: 397-401, ISSN: 0278-6273
Mulcahy CPA, Eggeling J, Gould I, et al., 1999, Resonant and nonresonant vibrational and electronic excitations in trimethylaluminum adsorbed on GaAs, Journal of Physical Chemistry B, Vol: 103, Pages: 3187-3194, ISSN: 1089-5647
Krueger BP, Scholes GD, Gould IR, et al., 1998, Fluorescence Upconversion and ab initio Studies of the Light-Harvesting Function of Carotenoids in Bacterial Light-Harvesting Antenna, SPRINGER SERIES IN CHEMICAL PHYSICS, Vol: 63, Pages: 666-668
Scholes GD, Gould IR, Parker AW, et al., 1998, Time-resolved resonance Raman and molecular orbital studies of charge separation and intramolecular reorganisation, Chemical Physics, Vol: 234, Pages: 21-34, ISSN: 0301-0104
Scholes GD, Yu JY, Nagasawa Y, et al., 1998, Three Pulse Echo Peak Shift Measurements and ab initio Excited State Calculations of Photosynthetic Light Harvesting Function, SPRINGER SERIES IN CHEMICAL PHYSICS, Vol: 63, Pages: 658-662
Mercer IP, Abend S, Gould IR, et al., 1998, A quantum mechanical/molecular mechanical approach to solvation dynamics tested by three pulse photon echo measurements, Germany, XIth International Conference on Ultrafast Phenomena, Publisher: Springer
Mercer IP, Abend S, Gould IR, et al., 1998, A quantum mechanical/molecular mechanical approach to solvation dynamics tested by three pulse photon echo measurements, Germany, XIth International Conference on Ultrafast Phenomena, Publisher: Springer
Griffiths EAH, Gould IR, Ramdas S, 1998, Is the metallocene (3-THF-CH2-Cp)(2)ZrCl2 a better catalyst than the corresponding 2-THF derivative for olefin polymerisation? A molecular modelling study, Chemical Communications, Pages: 2177-2178, ISSN: 1359-7345
Barvik Jr I, Stépanek J, Bok J, et al., 1998, B) Molecular Dynamics Simulations of the UACG Tetraloop in the very short Hairpin, Gen Physiol Biophys, Vol: 17, Pages: 23-23
Scholes GD, Gould IR, Parker AW, et al., 1998, Time-resolved resonance Raman and molecular orbital studies of charge separation and intramolecular reorganisation, Chemical Physics, Vol: 234, Pages: 21-34, ISSN: 0301-0104
Mercer IP, Gould IR, Klug DR, 1997, Optical properties of solvated molecules calculated by a QMMM method - Chlorophyll a and bacteriochlorophyll a, Faraday Discussions, Pages: 51-62, ISSN: 0301-7249
Scholes GD, Harcourt RD, Gould IR, et al., 1997, Specific solute-solvent interactions: The Ethene(+)...Ar complex, Journal of Physical Chemistry A, Vol: 101, Pages: 678-684, ISSN: 1089-5639
Scholes GD, Phillips D, Gould IR, 1997, Low-lying excited states of 4-dimethylaminobenzonitrile: Equilibrium geometries, vibrational frequencies and charge transfer character, Chemical Physics Letters, Vol: 266, Pages: 521-526, ISSN: 0009-2614
Cornell WD, Gould IR, Kollman PA, 1997, The effects of basis set and blocking groups on the conformational energies of glycyl and alanyl dipeptides: a hartree-fock and MP2 study, Journal of Molecular Structure (Theoretical Chemistry), Vol: 392, Pages: 101-109, ISSN: 0166-1280
Scholes GD, Phillips D, Gould IR, 1997, Low-lying excited states of 4-dimethylaminobenzonitrile: Equilibrium geometries, vibrational frequencies and charge transfer character, Chemical Physics Letters, Vol: 266, Pages: 521-526, ISSN: 0009-2614
Scholes GD, Harcourt RD, Gould IR, et al., 1997, Specific solute-solvent interactions: The Ethene(+)...Ar complex, Journal of Physical Chemistry A, Vol: 101, Pages: 678-684, ISSN: 1089-5639
Mercer I, Abend S, Gould IR, et al., 1997, Comparison of QMMM simulations with experiment: Chlorophyll-a and Bacteriochlorophyll-a, Oxford, Time Resolved Vibrational Spectroscopy VIII
Mercer IP, Gould IR, Klug DR, 1997, Optical properties of solvated molecules calculated by a QMMM method - Chlorophyll a and bacteriochlorophyll a, Faraday Discussions, Pages: 51-62, ISSN: 0301-7249
Davidson MM, Gould IR, Hillier IH, 1996, The mechanism of the catalysis of the Claisen rearrangement of chorismate to prephenate by the chorismate mutase from Bacillus subtilis. A molecular mechanics and hybrid quantum mechanical/molecular mechanical study, J. Chem. Soc., Perkin Trans. 2, Pages: 525-532
Harrison MJ, Burton NA, Hillier IH, et al., 1996, Mechanism and transition state structure for papain catalysed amide hydrolysis, using a hybrid QM/MM potential, Chemical Communications, Pages: 2769-2770
Wendy D, Cieplak P, Bayly CI, et al., 1996, A Second Generation Force Field for the Simulation of Proteins, Nucleic Acids, and Organic Molecules J. Am. Chem. Soc. 1995, 117, 5179-5197, Journal of the American Chemical Society, Vol: 118, Pages: 2309-2309
CORNELL WD, CIEPLAK P, BAYLY CI, et al., 1995, A 2ND GENERATION FORCE-FIELD FOR THE SIMULATION OF PROTEINS, NUCLEIC-ACIDS, AND ORGANIC-MOLECULES, JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, Vol: 117, Pages: 5179-5197, ISSN: 0002-7863
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Davidson MM, Gould IR, Hillier IH, 1995, Contribution of transition-state binding to the catalytic activity of Bacillus subtilis chorismate mutase, J. Chem. Soc., Chem. Commun., Pages: 63-64
Gould IR, Burton NA, Hall RJ, et al., 1995, 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, Vol: 331, Pages: 147-154
Greatbanks SP, Sherwood P, Hillier IH, et al., 1995, Adsorption energies of NH3 and NH4+ in zeolites. An embedded cluster model including electron correlation, Chemical physics letters, Vol: 234, Pages: 367-372
Cornell WD, Cieplak P, Bayly CI, et al., 1995, A second generation force field for the simulation of proteins, nucleic acids, and organic molecules (vol 117, pg 5179, 1995), Journal of the American Chemical Society, Vol: 118, Pages: 2309-2309
Cornell WD, Cieplak P, Bayly CI, et al., 1995, A second generation force field for the simulation of proteins, nucleic acids, and organic molecules, Journal of the American Chemical Society, Vol: 117, Pages: 5179-5197
YOUNG P, HILLIER I, GOULD I, 1995, ChemInform Abstract: Accurate Prediction of the Solvation of Nucleotide Base Pairs (I)/(II) and (III)/(IV) Using an ab initio Continuum Model, ChemInform, Vol: 26, Pages: no-no
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