Publications
171 results found
Gould IR, Kollman PA, 1994, Theoretical investigation of the hydrogen bond strengths in guanine-cytosine and adenine-thymine base pairs, Journal of the American Chemical Society, Vol: 116, Pages: 2493-2499
Gould IR, Cornell WD, Hillier IH, 1994, 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, Vol: 116, Pages: 9250-9256
Gould IR, Hillier IH, 1994, 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, Vol: 314, Pages: 1-8
Young PE, Hillier IH, Gould IR, 1994, Accurate prediction of the solvation of nucleotide base pairs using an ab initio continuum model, J. Chem. Soc., Perkin Trans. 2, Pages: 1717-1718
Gould IR, Hillier IH, 1993, Modelling of tautomeric equilibria of 5-hydroxyisoxazole in aqueous solution, J. Chem. Soc., Perkin Trans. 2, Pages: 1771-1773
Gould IR, Hillier IH, 1993, Solvation of alanine dipeptide: a quantum mechanical treatment, JOURNAL-CHEMICAL SOCIETY CHEMICAL COMMUNICATIONS, Pages: 951-951
Gould IR, Vincent MA, Hillier IH, 1993, A theoretical study of the infrared spectra of guanine tautomers, Spectrochimica Acta Part A: Molecular Spectroscopy, Vol: 49, Pages: 1727-1734
Trollope KI, Gould IR, Hillier IH, 1993, Modelling of electrostatic interactions between nucleotide bases using distributed multipoles, Chemical physics letters, Vol: 209, Pages: 113-116
CORNELL WD, CIEPLAK P, GOULD IR, et al., 1992, A 2ND-GENERATION FORCE-FIELD FOR THE SIMULATION OF PROTEINS, NUCLEIC-ACIDS, AND SMALL MOLECULES, ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY, Vol: 204, Pages: 40-COMP, ISSN: 0065-7727
Gould IR, Green DVS, Young P, et al., 1992, A theoretical study using ab initio methods of tautomerism in cytosine in the gas phase and in water, The Journal of Organic Chemistry, Vol: 57, Pages: 4434-4437
Gould IR, Vincent MA, Hillier I, et al., 1992, A new theoretical prediction of the infrared spectra of cytosine tautomers, Spectrochimica Acta Part A: Molecular Spectroscopy, Vol: 48, Pages: 811-818
Ferguson DM, Gould IR, Glauser WA, et al., 1992, Comparison of ab initio, semiempirical, and molecular mechanics calculations for the conformational analysis of ring systems, Journal of computational chemistry, Vol: 13, Pages: 525-532
Gould IR, Kollman PA, 1992, Ab initio SCF and MP2 calculations on four low-energy conformers of N-acetyl-N’-methylalaninamide, The Journal of Physical Chemistry, Vol: 96, Pages: 9255-9258
Gould IR, Vincent MA, Hillier IH, 1992, A theoretical study of the infrared spectrum of uracil, J. Chem. Soc., Perkin Trans. 2, Pages: 69-71
JARRETTSPRAGUE SA, HILLIER IH, GOULD IR, 1990, ABINITIO CALCULATIONS OF THE STRUCTURE AND INFRARED-SPECTRUM OF PO2, P2O AND P4O, CHEMICAL PHYSICS, Vol: 140, Pages: 27-33, ISSN: 0301-0104
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Gould IR, Hillier IH, 1990, Accurate calculations of the oxo–hydroxy tautomers of uracil, J. Chem. Soc., Perkin Trans. 2, Pages: 329-330
Jarrett-Sprague SA, Hillier IH, Gould IR, 1990, Ab initio calculations of the structure and infrared spectrum of PO< sub> 2</sub>, P< sub> 2</sub> O and P< sub> 4</sub> O, Chemical physics, Vol: 140, Pages: 27-33
Gould IR, Hillier IH, 1990, Accurate calculations of the relative energies of the tautomers of cytosine and guanine, Journal of Molecular Graphics, Vol: 8, Pages: 58-58
Gould IR, Hillier IH, 1989, Accurate calculations of the relative energies of the tautomers of cytosine and guanine, Chemical Physics Letters, Vol: 161, Pages: 185-187
Walker RC, de Souza M, Mercer IP, et al., Successful Prediction of 1eV Stokes Shift from QMMM Application of Linear Response Theory1
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