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51

Molecular Polarization Effects on the Relative Energies of the Real and Putative Crystal Structures of Valine

Cooper, Timothy G., Hejczyk, Katarzyna E., Jones, William, Day, Graeme M.

Journal:

Journal of Chemical Theory and Computation

Year:

2008

Language:

english

File:

PDF, 792 KB

english, 2008

52

A Nonempirical Anisotropic Atom−Atom Model Potential for Chlorobenzene Crystals

Day, Graeme M., Price, Sarah L.

Journal:

Journal of the American Chemical Society

Year:

2003

Language:

english

File:

PDF, 265 KB

english, 2003

53

Interaction of Charge Carriers with Lattice Vibrations in Organic Molecular Semiconductors: Naphthalene as a Case Study

Coropceanu, Veaceslav, Sánchez-Carrera, Roel S., Paramonov, Pavel, Day, Graeme M., Brédas, Jean-Luc

Journal:

The Journal of Physical Chemistry C

Year:

2009

Language:

english

File:

PDF, 1.83 MB

english, 2009

54

Interaction of Charge Carriers with Lattice Vibrations in Oligoacene Crystals from Naphthalene to Pentacene

Sánchez-Carrera, Roel S., Paramonov, Pavel, Day, Graeme M., Coropceanu, Veaceslav, Brédas, Jean-Luc

Journal:

Journal of the American Chemical Society

Year:

2010

Language:

english

File:

PDF, 2.43 MB

english, 2010

55

Prediction and Observation of Isostructurality Induced by Solvent Incorporation in Multicomponent Crystals

Cruz Cabeza, Aurora J., Day, Graeme M., Motherwell, W. D. Samuel, Jones, William

Journal:

Journal of the American Chemical Society

Year:

2006

Language:

english

File:

PDF, 116 KB

english, 2006

56

The curious case of (caffeine)·(benzoic acid): how heteronuclear seeding allowed the formation of an elusive cocrystal

Bučar, Dejan-Krešimir, Day, Graeme M., Halasz, Ivan, Zhang, Geoff G. Z., Sander, John R. G., Reid, David G., MacGillivray, Leonard R., Duer, Melinda J., Jones, William

Journal:

Chemical Science

Year:

2013

Language:

english

File:

PDF, 5.72 MB

english, 2013

57

Cocrystallization by Freeze-Drying: Preparation of Novel Multicomponent Crystal Forms

Eddleston, Mark D., Patel, Bhavnita, Day, Graeme M., Jones, William

Journal:

Crystal Growth & Design

Year:

2013

Language:

english

File:

PDF, 2.08 MB

english, 2013

58

Kinetic studies on 1:1 electron-transfer reactions of the [Co(9-aneN3)2]3+/2+ and [Co(sep)]3+/2+ couples with inorganic and metalloprotein redox partners

Armstrong, Graeme D., Sinclair-Day, John D., Sykes, A. Geoffrey

Journal:

Journal of Physical Chemistry

Year:

1986

Language:

english

File:

PDF, 449 KB

english, 1986

59

Predicting Intrinsic Aqueous Solubility by a Thermodynamic Cycle

Palmer, David S., Llinàs, Antonio, Morao, Iñaki, Day, Graeme M., Goodman, Jonathan M., Glen, Robert C., Mitchell, John B. O.

Journal:

Molecular Pharmaceutics

Year:

2008

Language:

english

File:

PDF, 289 KB

english, 2008

60

Effect of Fluorination on Molecular Conformation in the Solid State: Tuning the Conformation of Cocrystal Formers

Friščić, Tomislav, Reid, David G., Day, Graeme M., Duer, Melinda J., Jones, William

Journal:

Crystal Growth & Design

Year:

2011

Language:

english

File:

PDF, 4.86 MB

english, 2011

61

Solvent inclusion in form II carbamazepine

Cruz Cabeza, Aurora J., Day, Graeme M., Motherwell, W. D. Samuel, Jones, William

Journal:

Chemical Communications

Year:

2007

Language:

english

File:

PDF, 367 KB

english, 2007

62

The delicate balance between gelation and crystallisation: structural and computational investigations

Adams, Dave J., Morris, Kyle, Chen, Lin, Serpell, Louise C., Bacsa, John, Day, Graeme M.

Journal:

Year:

2010

Language:

english

File:

PDF, 713 KB

english, 2010

63

De Novo Determination of the Crystal Structure of a Large Drug Molecule by Crystal Structure Prediction-Based Powder NMR Crystallography

Baias, Maria, Dumez, Jean-Nicolas, Svensson, Per H., Schantz, Staffan, Day, Graeme M., Emsley, Lyndon

Journal:

Journal of the American Chemical Society

Year:

2013

Language:

english

File:

PDF, 1.82 MB

english, 2013

64

Predicting stoichiometry and structure of solvates

Cruz-Cabeza, Aurora J., Karki, Shyam, Fábián, László, Friščić, Tomislav, Day, Graeme M., Jones, William

Journal:

Chemical Communications

Year:

2010

Language:

english

File:

PDF, 1.22 MB

english, 2010

65

An Assessment of Lattice Energy Minimization for the Prediction of Molecular Organic Crystal Structures

Day, Graeme M., Chisholm, James, Shan, Ning, Motherwell, W. D. Sam, Jones, William

Journal:

Crystal Growth & Design

Year:

2004

Language:

english

File:

PDF, 388 KB

english, 2004

66

Synthesis, structure, electrostatic properties and spectroscopy of 3-methyl-4,5,6,7-tetrafluoro-1H-indazole. An experimental and ab initio computational study †

Hathaway, Bruce A., Day, Graeme, Lewis, Michael, Glaser, Rainer

Journal:

Journal of the Chemical Society Perkin Transactions 2

Year:

1998

Language:

english

File:

PDF, 362 KB

english, 1998

67

Which conformations make stable crystal structures? Mapping crystalline molecular geometries to the conformational energy landscape

Thompson, Hugh P. G., Day, Graeme M.

Journal:

Chemical Science

Year:

2014

Language:

english

File:

PDF, 818 KB

english, 2014

68

Controlling the Crystallization of Porous Organic Cages: Molecular Analogs of Isoreticular Frameworks Using Shape-Specific Directing Solvents

Hasell, Tom, Culshaw, Jamie L., Chong, Samantha Y., Schmidtmann, Marc, Little, Marc A., Jelfs, Kim E., Pyzer-Knapp, Edward O., Shepherd, Hilary, Adams, Dave J., Day, Graeme M., Cooper, Andrew I.

Journal:

Journal of the American Chemical Society

Year:

2014

Language:

english

File:

PDF, 1.83 MB

english, 2014

69

Polymorphism of Scyllo-Inositol: Joining Crystal Structure Prediction with Experiment to Elucidate the Structures of Two Polymorphs

Day, Graeme M., van de Streek, Jacco, Bonnet, Arnaud, Burley, Jonathan C., Jones, William, Motherwell, W. D. Sam

Journal:

Crystal Growth & Design

Year:

2006

Language:

english

File:

PDF, 307 KB

english, 2006

70

Beyond the Isotropic Atom Model in Crystal Structure Prediction of Rigid Molecules: Atomic Multipoles versus Point Charges

Day, Graeme M., Motherwell, W. D. Sam, Jones, William

Journal:

Crystal Growth & Design

Year:

2005

Language:

english

File:

PDF, 375 KB

english, 2005

71

Regulation of Foliar Plasticity in Conifers: Developmental and Environmental Factors

Greenwood, Michael S., Day, Michael E., Berlyn, Graeme P.

Journal:

Journal of Sustainable Forestry

Year:

2009

Language:

english

File:

PDF, 290 KB

english, 2009

72

Realizing Predicted Crystal Structures at Extreme Conditions: The Low-Temperature and High-Pressure Crystal Structures of 2-Chlorophenol and 4-Fluorophenol

Oswald, Iain D. H., Allan, David R., Day, Graeme M., Motherwell, W. D. Samuel, Parsons, Simon

Journal:

Crystal Growth & Design

Year:

2005

Language:

english

File:

PDF, 1.05 MB

english, 2005

73

Amide Pyramidalization in Carbamazepine: A Flexibility Problem in Crystal Structure Prediction?

Cruz Cabeza, Aurora J., Day, Graeme M., Motherwell, W. D. Samuel, Jones, William

Journal:

Crystal Growth & Design

Year:

2006

Language:

english

File:

PDF, 576 KB

english, 2006

74

Atomistic Calculations of Phonon Frequencies and Thermodynamic Quantities for Crystals of Rigid Organic Molecules

Day, Graeme M., Price, Sarah L., Leslie, Maurice

Journal:

Journal of Physical Chemistry B

Year:

2003

Language:

english

File:

PDF, 416 KB

english, 2003

75

An Experiment in Crystal Structure Prediction by Popular Vote

Day, Graeme M., Motherwell, W. D. Sam

Journal:

Crystal Growth & Design

Year:

2006

Language:

english

File:

PDF, 206 KB

english, 2006

76

Predicted crystal energy landscapes of porous organic cages

Pyzer-Knapp, Edward O., Thompson, Hugh P. G., Schiffmann, Florian, Jelfs, Kim E., Chong, Samantha Y., Little, Marc A., Cooper, Andrew I., Day, Graeme M.

Journal:

Chemical Science

Year:

2014

Language:

english

File:

PDF, 982 KB

english, 2014

77

Database guided conformation selection in crystal structure prediction of alanine

Cooper, Timothy G., Jones, William, Motherwell, W. D. Samuel, Day, Graeme M.

Journal:

Year:

2007

Language:

english

File:

PDF, 600 KB

english, 2007

78

Predictors of race-day jockey falls in flat racing in Australia

Peta Lee Hitchens, Christopher Leigh Blizzard, Graeme Jones, Lesley Day and James Fell

Journal:

Occupational and Environmental Medicine

Year:

2010

Language:

english

File:

PDF, 1.14 MB

english, 2010

79

[IEEE 2008 33rd International Conference on Infrared, Millimeter and Terahertz Waves (IRMMW-THz 2008) - Pasadena, CA (2008.09.15-2008.09.19)] 2008 33rd International Conference on Infrared, Millimeter and Terahertz Waves - Modelling the effect of hydrogen positions on the lattice dynamics calculations of terahertz spectra of benzoic acid

Ruoyu Li,, Day, Graeme M., Parrott, Edward P. J., Zeitler, J. Axel, Gladden, Lynn F.

Year:

2008

Language:

english

File:

PDF, 427 KB

english, 2008

80

[IEEE 2008 33rd International Conference on Infrared, Millimeter and Terahertz Waves (IRMMW-THz 2008) - Pasadena, CA (2008.09.15-2008.09.19)] 2008 33rd International Conference on Infrared, Millimeter and Terahertz Waves - Probing solids through THz spectroscopy: Differentiation of chiral and racemic forms of isostructural and non-isostructural cocrystals

Parrott, Edward P. J., Zeitler, J. Axel, Friscic, Tomislav, Pepper, Michael, Jones, William, Day, Graeme M., Gladden, Lynn F.

Year:

2008

Language:

english

File:

PDF, 256 KB

english, 2008

81

[IEEE 2008 33rd International Conference on Infrared, Millimeter and Terahertz Waves (IRMMW-THz 2008) - Pasadena, CA (2008.09.15-2008.09.19)] 2008 33rd International Conference on Infrared, Millimeter and Terahertz Waves - Using terahertz time-domain-spectroscopy to follow the kinetics and mechanism of cocrystal formation

Parrott, Edward P.J., Zeitler, J. Axel, Frisci, Tomislav, Day, Graeme M., Pepper, Michael, Jones, William, Gladden, Lynn F.

Year:

2008

Language:

english

File:

PDF, 254 KB

english, 2008

82

Dimerization of cAMP phosphodiesterase-4 (PDE4) in living cells requires interfaces located in both the UCR1 and catalytic unit domains

Bolger, Graeme B., Dunlop, Allan J., Meng, Dong, Day, Jon P., Klussmann, Enno, Baillie, George S., Adams, David R., Houslay, Miles D.

Journal:

Cellular Signalling

Year:

2015

Language:

english

File:

PDF, 4.53 MB

english, 2015

83

Static and lattice vibrational energy differences between polymorphs

Nyman, Jonas, Day, Graeme M.

Journal:

Year:

2015

Language:

english

File:

PDF, 1024 KB

english, 2015

84

Co-crystallisation of cytosine with 1,10-phenanthroline: computational screening and experimental realisation

Prior, Timothy J., Day, Graeme Matthew, Case, David H, Hoxha, Kreshnik

Journal:

Year:

2015

Language:

english

File:

PDF, 2.97 MB

english, 2015

85

Highly Unusual Triangular Crystals of Theophylline: The Influence of Solvent on the Growth Rates of Polar Crystal Faces

Eddleston, Mark D., Hejczyk, Katarzyna E., Cassidy, Andrew M. C., Thompson, Hugh P. G., Day, Graeme M., Jones, William

Journal:

Crystal Growth & Design

Year:

2015

Language:

english

File:

PDF, 1.85 MB

english, 2015

86

Is the equilibrium composition of mechanochemical reactions predictable using computational chemistry?

Bygrave, Peter J., Case, David H., Day, Graeme M.

Journal:

Faraday Discussions

Year:

2014

Language:

english

File:

PDF, 926 KB

english, 2014

87

Traumatic pericallosal artery aneurysm: a rare complication of transcallosal surgery

Dunn, Ian F., Woodworth, Graeme F., Siddiqui, Adnan H., Smith, Edward R., Vates, G. Edward, Day, Arthur L., Goumnerova, Liliana C.

Journal:

Journal of Neurosurgery Pediatrics

Year:

2007

Language:

english

File:

PDF, 293 KB

english, 2007

88

Convergence Properties of Crystal Structure Prediction by Quasi-Random Sampling

Case, David H., Campbell, Josh E., Bygrave, Peter J., Day, Graeme M.

Journal:

Journal of Chemical Theory and Computation

Year:

2016

Language:

english

File:

PDF, 1.79 MB

english, 2016

89

Resorcinol Crystallization from the Melt: A New Ambient Phase and New “Riddles”

Zhu, Qiang, Shtukenberg, Alexander G., Carter, Damien John, Yu, Tang-Qing, Yang, Jingxiang, Chen, Ming, Raiteri, Paolo, Oganov, Artem R., Pokroy, Boaz, Polishchuk, Iryna, Bygrave, Peter J., Day, Graem

Journal:

Journal of the American Chemical Society

Year:

2016

Language:

english

File:

PDF, 8.79 MB

english, 2016

90

Substituent interference on supramolecular assembly in urea gelators: synthesis, structure prediction and NMR

Piana, Francesca, Case, David H., Ramalhete, Susana M., Pileio, Giuseppe, Facciotti, Marco, Day, Graeme M., Khimyak, Yaroslav Z., Angulo, Jesús, Brown, Richard C. D., Gale, Philip A.

Journal:

Year:

2016

Language:

english

File:

PDF, 3.10 MB

english, 2016

91

Solid-state chemistry and polymorphism of the nucleobase adenine

Stolar, Tomislav, Lukin, Stipe, Pozar, Josip, Rubcic, Mirta, Day, Graeme M., Biljan, Ivana, Sisak Jung, Dubravka, Horvat, Gordan, Užarević, Krunoslav, Mestrovic, Ernest, Halasz, Ivan

Journal:

Crystal Growth & Design

Year:

2016

Language:

english

File:

PDF, 1.08 MB

english, 2016

92

2016 New talent: crystal engineering at its biggest and strongest

Banerjee, Rahul, Day, Graeme M., Friščić, Tomislav, Zhang, Hongjie

Journal:

Year:

2016

Language:

english

File:

PDF, 1.78 MB

english, 2016

93

Accurate force fields and methods for modelling organic molecular crystals at finite temperatures

Nyman, Jonas, Sheehan Pundyke, Orla, Day, Graeme Matthew

Journal:

Physical Chemistry Chemical Physics

Year:

2016

Language:

english

File:

PDF, 6.78 MB

english, 2016

94

Session IV: What Are the Roles of the Eyelids and Tears in Contact Lens Success?

Koffler, Bruce, Wilson, Graeme, Morgan, Philip, O???Day, Denis, Fleiszig, Suzanne, Vogt, Jeurgen, Grant, Steve

Journal:

Eye & Contact Lens Science & Clinical Practice

Year:

2003

Language:

english

File:

PDF, 111 KB

english, 2003

95

Rationalization of the Color Properties of Fluorescein in the Solid State: A Combined Computational and Experimental Study

Arhangelskis, Mihails, Eddleston, Mark D., Reid, David G., Day, Graeme M., Bučar, Dejan-Krešimir, Morris, Andrew J., Jones, William

Journal:

Chemistry - A European Journal

Year:

2016

Language:

english

File:

PDF, 1.94 MB

english, 2016

96

Benchmark fragment-based 1 H, 13 C, 15 N and 17 O chemical shift predictions in molecular crystals

Hartman, Joshua D., Kudla, Ryan A., Day, Graeme M., Mueller, Leonard J., Beran, Gregory J. O.

Journal:

Physical Chemistry Chemical Physics

Year:

2016

Language:

english

File:

PDF, 5.09 MB

english, 2016

97

Effect of Topical Butyrate on Rectal Epithelial Kinetics and Mucosal Enzyme Activities

Gibson, Peter R., Kilias, Diana, Rosella, Ourania, Day, Jenny M., Abbott, Margaret, Finch, Caroline F., Young, Graeme P.

Journal:

Clinical Science

Year:

1998

Language:

english

File:

PDF, 659 KB

english, 1998

98

Introduction to the special issue on crystal structure prediction

Day, Graeme M., Görbitz, Carl Henrik

Journal:

Acta Crystallographica Section B Structural Science, Crystal Engineering and Materials

Year:

2016

Language:

english

File:

PDF, 204 KB

english, 2016

99

An optimized intermolecular force field for hydrogen-bonded organic molecular crystals using atomic multipole electrostatics

Pyzer-Knapp, Edward O., Thompson, Hugh P. G., Day, Graeme M.

Journal:

Acta Crystallographica Section B Structural Science, Crystal Engineering and Materials

Year:

2016

Language:

english

File:

PDF, 1.11 MB

english, 2016

100

Enhanced NMR Discrimination of Pharmaceutically Relevant Molecular Crystal Forms through Fragment-Based Ab Initio Chemical Shift Predictions

Hartman, Joshua D., Day, Graeme M., Beran, Gregory J. O.

Journal:

Crystal Growth & Design

Year:

2016

Language:

english

File:

PDF, 2.88 MB

english, 2016