http://publicationslist.org/data/graeme.day/atom.xml Graeme Dayhttp://publicationslist.org/graeme.day$basepathfavicon.icoRecent additions to Graeme Day's PublicationsList.org pagehttp://publicationslist.org/publications.png2010-08-25T11:10:01Z http://publicationslist.org/graeme.day/refid83 2010-08-25T11:09:54Z

Predicting the ability of low molecular weight molecules to form hydrogels is difficult. Here, we have examined the self-assembly behavior of two chemically and structurally similar functionalized dipeptides, one of which is found to form a meta-stable hydrogel (1) and the other forming a crystalline solid (2). To investigate the reasons for these differences, we have employed computational method...<br/><br/>Dave J. Adams, Kyle Morris, Lin Chen, Louise C. Serpell, John Bacsa, Graeme M. Day (2010) <i>Soft Matter</i> 6: 4144-4156<br/>

http://publicationslist.org/graeme.day/refid3 2010-07-29T15:46:28Z

We demonstrate that crystal structure prediction calculations can be used to predict both the stoichiometry and structure of multicomponent molecular crystals. The methods are used here to determine the structure of a recently discovered acetic acid solvate of theobromine.<br/><br/>A J Cruz-Cabeza, S Karki, L Fabian, T Friscic, G M Day, W Jones (2010) <i>Chemical Communications</i> <i></i> <i></i> 46: 13 2224-2226<br/>

http://publicationslist.org/graeme.day/refid78 2010-07-29T15:46:51Z

A fast method for crystal structure determination Using crystal structure prediction and solid-state H-1 NMI is presented. This technique does not need any prior knowledge except the chemical formula; resonance assignment is not necessary. Starting from an ensemble of predicted crystal structures for powdered thymol, comparison between experimental and calculated H-1 solid-state isotropic NMR chem...<br/><br/>E Salager, G M Day, R S Stein, C J Pickard, B Elena, L Emsley (2010) <i>Journal of the Americal Chemical Society</i> <i></i> <i></i> 132: 8 2564-2566<br/>

http://publicationslist.org/graeme.day/refid79 2010-07-29T08:35:40Z

Ab initio prediction of the crystal packing in complexes between two flexible molecules is a particularly challenging computational chemistry problem. In this work we present results of single crystal structure determinations as well as theoretical predictions for three 1 1 complexes between hydrophobic L- and D-amino acids (pseudoracemates), known from previous crystallographic work to form stru...<br/><br/>Carl Henrik Görbitz , Bjørn Dalhus, Graeme M. Day (2010) <i>Physical Chemistry Chemical Physics</i> 12: 8466-8477<br/>

http://publicationslist.org/graeme.day/refid82 2010-07-29T08:37:32Z

Crystal structure prediction for organic molecules requires both the fast assessment of thousands to millions of crystal structures and the greatest possible accuracy in their relative energies. We describe a crystal lattice simulation program, DMACRYS, emphasizing the features that make it suitable for use in crystal structure prediction for pharmaceutical molecules using accurate anisotropic ato...<br/><br/>Sarah L. Price, Maurice Leslie, Gareth W. A. Welch, Matthew Habgood, Louise S. Price, Panagiotis G. Karamertzanis, Graeme M. Day (2010) <i>Physical Chemistry Chemical Physics</i> 12: 8478-8490<br/>

http://publicationslist.org/graeme.day/refid81 2010-07-29T08:36:28Z

Crystal structure prediction calculations are performed for four hydrophobic amino acids (alanine, valine, leucine and isoleucine), to test the computational methods that have been developed for flexible organic molecules. Specific focus is placed on the final energy minimisation and optimisation of the molecular conformations in the computer-generated crystal structures. Overall, the results are ...<br/><br/>Graeme M. Day and Timothy G. Cooper (2010) <i>CrystEngComm</i> 12: 2443-2453<br/>

http://publicationslist.org/graeme.day/refid80 2010-07-29T15:47:03Z

The phonon modes of crystalline benzoic acid have been investigated using terahertz time-domain spectroscopy, rigid molecule atom-atom model potential and plane-wave density functional theory lattice dynamics calculations. The simulation results show good agreement with the measured 10 terahertz spectra and an assignment of the terahertz absorption features of benzoic acid is made with the help of...<br/><br/>R. Li, J. A. Zeitler, D. Tomerini, E. P. J. Parrott, L. F. Gladden, G. M. Day (2010) <i>Physical Chemistry Chemical Physics</i> 12: 5329-5340<br/>

http://publicationslist.org/graeme.day/refid7 2010-05-05T16:19:46Z

Poor mechanical properties of paracetamol are improved through the strategy of cocrystal formation. Mechanochemical screening by liquid-assisted grinding generated four cocrystals of paracetamol that readily form tablets by direct compression. Computational studies reveal the mechanical properties can be related to structural features, before all the formation of hydrogen-bonded layers.<br/><br/>S Karki, T Friscic, L Fabian, P R Laity, G M Day, W Jones (2009) <i>ADVANCED MATERIALS</i> <i></i> <i></i> 21: 38-39 3905-+<br/>

http://publicationslist.org/graeme.day/refid5 2010-07-29T15:47:42Z

Recent theoretical studies suggest that the modulation of the electronic couplings (transfer integrals) between adjacent molecules by lattice vibrations, i.e., the so-called nonlocal electron-phonon coupling, plays a key role in the charge-transport properties of molecular organic semiconductors. However, a detailed understanding of this mechanism is still missing. Here, we combine density functio...<br/><br/>V Coropceanu, R S Sanchez-Carrera, P Paramonov, G M Day, J L Bredas (2009) <i>Journal of Physical Chemistry C</i> <i></i> <i></i> 113: 11 4679-4686<br/>

http://publicationslist.org/graeme.day/refid8 2010-05-05T16:19:54Z

We have used well-established computational methods to generate and explore the crystal structure landscapes of four organic molecules of well-known inclusion behaviour. Using these methods, we are able to generate both close-packed crystal structures and high-energy open frameworks containing voids of molecular dimensions. Some of these high-energy open frameworks correspond to real structures ob...<br/><br/>A J Cruz-Cabeza, G M Day, W Jones (2009) <i>CHEMISTRY-A EUROPEAN JOURNAL</i> <i></i> <i></i> 15: 47 13033-13040<br/>

http://publicationslist.org/graeme.day/refid4 2010-07-29T15:47:21Z

Terahertz time-domain-spectroscopy (THz-TDS) has emerged as a versatile spectroscopic technique, and an alternative to powder X-ray diffraction in the characterization of molecular crystals. We tested the ability of terahertz spectroscopy to distinguish between chiral and racemic hydrogen-bonded cocrystals that are similar in molecular and supramolecular structure. Terahertz spectroscopy readily d...<br/><br/>E P J Parrott, J A Zeitler, T Friscic, M Pepper, W Jones, G M Day, L F Gladden (2009) <i>Crystal Growth & Design</i> <i></i> <i></i> 9: 3 1452-1460<br/>

http://publicationslist.org/graeme.day/refid2 2010-07-09T17:49:54Z

We report on the organization and outcome of the fourth blind test of crystal structure prediction, an international collaborative project organized to evaluate the present state in computational methods of predicting the crystal structures of small organic molecules. There were 14 research groups which took part, using a variety of methods to generate and rank the most likely crystal structures f...<br/><br/>Graeme M. Day, Timothy G. Cooper, Aurora J. Cruz-Cabeza, Katarzyna E. Hejczyk, Herman L. Ammon, Stephan X. M. Boerrigter, Jeffrey S.Tan, Raffaele G. Della Valle, Elisabetta Venuti, Jovan Jose, Shridhar R. Gadre, Gautam R. Desiraju, Tejender S. Thakur, Bouke P. van Eijck, Julio C. Facelli, Victor E. Bazterra, Marta B. Ferraro, Detlef W. M. Hofmann, Marcus A. Neumann, Frank J. J. Leusen, John Kendrick, Sarah L. Price, Alston J. Misquitta, Panagiotis G. Karamertzanis, Gareth W. A. Welch, Harold A. Scheraga, Yelena A. Arnautova, Martin U. Schmidt, Jaccovan de Streek, Alexandra K. Wolf, Bernd Schweizer (2009) <i>Acta Crystallographica</i> B65: 107-125<br/>

http://publicationslist.org/graeme.day/refid13 2010-05-06T08:05:11Z

We report on the crystal structure of urea (U) with acetic acid (A), its physical stability and its predictability using computational methods. The crystal structure of urea:acetic acid (U:A) shows hydrogen-bond ribbons and a 1:2 stoichiometry. Crystal structure prediction calculations are presented for two sets of U:A stoichiometries: 1:1 and 1:2. A 1:3 stoichiome- try is also partially explored ...<br/><br/>A J Cruz-Cabeza, G M Day, W Jones (2008) <i>CHEMISTRY-A EUROPEAN JOURNAL</i> <i></i> <i></i> 14: 29 8830-8836<br/>

http://publicationslist.org/graeme.day/refid1 2010-05-05T15:47:15Z

The predicted stability differences of the conformational polymorphs of oxalyl dihydrazide and ortho-acetamidobenzamide are unrealistically large when the modeling of intermolecular energies is solely based on the isolated-molecule charge density, neglecting charge density polarization. Ab initio calculated crystal electron densities showed qualitative differences depending on the spatial arrange...<br/><br/>Panagiotis G. Karamertzanis, Graeme M. Day, Gareth W.A. Welch, John Kendrick, Frank J. J. Leusen, Marcus A. Neumann, and Sarah L. Price (2008) <i>The Journal of Chemical Physics</i> 128: 244708<br/>

http://publicationslist.org/graeme.day/refid11 2010-05-05T16:20:20Z

We report methods to predict the intrinsic aqueous solubility of crystalline organic molecules from two different thermodynamic cycles. We find that direct computation of solubility, via ab initio calculation of thermodynamic quantities at an affordable level of theory, cannot deliver the required accuracy. Therefore, we have turned to,a mixture of direct computation and informatics, using the cal...<br/><br/>D S Palmer, A Llinas, I Morao, G M Day, J M Goodman, R C Glen, J B O Mitchell (2008) <i>MOLECULAR PHARMACEUTICS</i> <i></i> <i></i> 5: 2 266-279<br/>

http://publicationslist.org/graeme.day/refid14 2010-05-05T16:20:38Z

The computer-generation of the crystal structures of the a-amino acid valine is used as a challenging test of lattice energy modeling methods for crystal structure prediction of flexible polar organic molecules and, specifically, to examine the importance of molecular polarization on calculated relative energies. Total calculated crystal energies, which combine atom-atom model potential calculatio...<br/><br/>T G Cooper, K E Hejczyk, W Jones, G M Day (2008) <i>JOURNAL OF CHEMICAL THEORY AND COMPUTATION</i> <i></i> <i></i> 4: 10 1795-1805<br/>

http://publicationslist.org/graeme.day/refid10 2010-05-05T16:20:14Z

K M Anderson, G M Day, M J Paterson, P Byrne, N Clarke, J W Steed (2008) <i>ANGEWANDTE CHEMIE-INTERNATIONAL EDITION</i> <i></i> <i></i> 47: 6 1058-1062<br/>

http://publicationslist.org/graeme.day/refid9 2010-05-05T16:20:07Z

(S)-1-(Methylaminocarbonyl)-3-phenylpropanaminium chloride (S2 center dot HCl), C10H15N2O+center dot Cl-, crystallizes in the orthorhombic space group P2(1)2(1)2(1) with a single formula unit per asymmetric unit. (5R/S)-5-Benzyl-2,2,3-trimethyl-4-oxoimidazolidin-1-ium chloride (R3 and S3), C13H19N2O+center dot Cl-, crystallize in the same space group as S2 center dot HCl but contain three symmetry...<br/><br/>J C Burley, R Gilmour, T J Prior, G M Day (2008) <i>ACTA CRYSTALLOGRAPHICA SECTION C-CRYSTAL STRUCTURE COMMUNICATIONS</i> <i></i> <i></i> 64: O10-O14<br/>

http://publicationslist.org/graeme.day/refid19 2010-05-06T08:07:52Z

A computational exploration of the low energy crystal structures of the pharmaceutical molecule phenobarbital is presented as a test of an approach for the crystal structure prediction of flexible molecules. Traditional transferable force field methods of modelling flexible molecules are unreliable for the level of accuracy required in crystal structure prediction and we outline a strategy for imp...<br/><br/>G M Day, W D S Motherwell, W Jones (2007) <i>PHYSICAL CHEMISTRY CHEMICAL PHYSICS</i> <i></i> <i></i> 9: 14 1693-1704<br/>

http://publicationslist.org/graeme.day/refid20 2010-05-06T08:08:01Z

Terahertz (THz) radiation probes intermolecular interactions through crystal lattice vibrations, allowing the characterization of solid materials(1,2). Thus, THz spectroscopy is a promising alternative to mainstream solid-state analytical tools such as X-ray diffraction or thermal analysis(3). The method provides the benefits of online measurement(4), remote sampling(5) and three-dimensional imagi...<br/><br/>K L Nguyen, T Friscic, G M Day, L F Gladden, W Jones (2007) <i>NATURE MATERIALS</i> <i></i> <i></i> 6: 3 206-209<br/>

http://publicationslist.org/graeme.day/refid18 2010-05-05T16:21:09Z

Crystal structure prediction calculations have been performed for the alpha-amino acid alanine with the intention of developing reliable computational methods for flexible molecules and, specifically, to study the crystal packing of the more flexible amino acids. For the alpha-amino acids, the density functional theory geometry optimised conformations of the isolated molecules are considerably dif...<br/><br/>T G Cooper, W Jones, W D S Motherwell, G M Day (2007) <i>CRYSTENGCOMM</i> <i></i> <i></i> 9: 7 595-602<br/>

http://publicationslist.org/graeme.day/refid17 2010-05-06T08:11:30Z

We report on experimental and theoretical evidence for solvent inclusion in form II carbamazepine (R (3) over bar) and discuss the implications for the formation and stability of this form.<br/><br/>A J Cruz Cabeza, G M Day, W D S Motherwell, W Jones (2007) <i>CHEMICAL COMMUNICATIONS</i> <i></i> <i></i> : 16 1600-1602<br/>

http://publicationslist.org/graeme.day/refid15 2010-05-06T08:11:47Z

Carbamazepine, a first generation anticonvulsant, is known to crystallize in various polymorphic forms, all of which exhibit an anti-carboxamide hydrogen bond dimer motif. Furthermore, unless cocrystallized with carboxylic acids, these dimers are also present in most crystal structures of the known carbamazepine solvates. On the other hand, two derivatives of the drug (oxcarbazepine and 10,11-dihy...<br/><br/>A J Cruz Cabeza, G M Day, W D S Motherwell, W Jones (2007) <i>CRYSTAL GROWTH & DESIGN</i> <i></i> <i></i> 7: 1 100-107<br/>

http://publicationslist.org/graeme.day/refid16 2010-05-06T08:11:38Z

The most populated space groups for a selection of solvates of chiral and achiral molecules with common solvents are presented to assist crystal structure prediction calculations on these complex systems.<br/><br/>A J Cruz Cabeza, E Pidcock, G M Day, W D S Motherwell, W Jones (2007) <i>CRYSTENGCOMM</i> <i></i> <i></i> 9: 7 556-560<br/>

http://publicationslist.org/graeme.day/refid21 2010-05-06T08:08:23Z

Carbamazepine is known to exist in various polymorphic forms. Here we report on crystal structure prediction calculations for carbamazepine in an attempt to examine the predictability and relative stability of the various polymorphs. Hypothetical crystal structures generated in 10 of the most common space groups were compared to the observed polymorphs. Particular attention has been given to the i...<br/><br/>A J Cruz Cabeza, G M Day, W D S Motherwell, W Jones (2006) <i>CRYSTAL GROWTH & DESIGN</i> <i></i> <i></i> 6: 8 1858-1866<br/>

http://publicationslist.org/graeme.day/refid25 2010-05-06T08:06:13Z

The ability to identify the crystal structures of small molecules by visual inspection, given a list of computer-generated low-energy possibilities, has been tested in an experiment conducted at an international crystallographic conference. The surprising result of the test was that the experimentally observed crystal structures were the least popular of five choices for the two molecules included...<br/><br/>G M Day, W D S Motherwell (2006) <i>CRYSTAL GROWTH & DESIGN</i> <i></i> <i></i> 6: 9 1985-1990<br/>

http://publicationslist.org/graeme.day/refid22 2010-05-06T08:08:39Z

A J Cruz Cabeza, G M Day, W D S Motherwell, W Jones (2006) <i>JOURNAL OF THE AMERICAN CHEMICAL SOCIETY</i> <i></i> <i></i> 128: 45 14466-14467<br/>

http://publicationslist.org/graeme.day/refid24 2010-05-06T08:08:53Z

Rigid molecule atomistic lattice dynamics calculations have been performed to predict the phonon spectra of the four polymorphs of carbamazepine, and these calculations predict that there should be differences in the spectra of all four forms. Terahertz spectra have been measured for forms I and III, and there are clearly different features between polymorphs' spectra, that are accentuated at low ...<br/><br/>G M Day, J A Zeitler, W Jones, T Rades, P F Taday (2006) <i>JOURNAL OF PHYSICAL CHEMISTRY B</i> <i></i> <i></i> 110: 1 447-456<br/>

http://publicationslist.org/graeme.day/refid26 2010-05-06T08:09:06Z

We report on the crystal structures of two polymorphs of scyllo-inositol. Crystallization of this inositol initially failed to yield a single crystal suitable for structure solution, so a computational prediction of the low-energy forms was performed in parallel with the crystallization experiments. When a single crystal was finally grown, its structure failed to explain the powder X-ray diffracti...<br/><br/>G M Day, J van de Streek, A Bonnet, J C Burley, W Jones, W D S Motherwell (2006) <i>CRYSTAL GROWTH & DESIGN</i> <i></i> <i></i> 6: 10 2301-2307<br/>

http://publicationslist.org/graeme.day/refid23 2010-05-06T08:06:53Z

The unexpected appearance of a new polymorph of maleic acid is reported and a computational study addresses the predictability of this new polymorph and future potential polymorphism.<br/><br/>G M Day, A V Trask, W D S Motherwell, W Jones (2006) <i>CHEMICAL COMMUNICATIONS</i> <i></i> <i></i> : 1 54-56<br/>

http://publicationslist.org/graeme.day/refid29 2010-05-06T08:09:33Z

A crystal of 2-chlorophenol was grown from the liquid at ambient pressure by laser-assisted zone refinement; 4-fluorophenol was crystallized from ethanol. Different polymorphs were obtained at high pressure by compression of the liquids in a Merrill-Bassett diamond-anvil cell (crystallization pressures 0.12 and 0.28 GPa, respectively). The structures of all phases are characterized by OH---OH hydr...<br/><br/>I D H Oswald, D R Allan, G M Day, W D S Motherwell, S Parsons (2005) <i>CRYSTAL GROWTH & DESIGN</i> <i></i> <i></i> 5: 3 1055-1071<br/>

http://publicationslist.org/graeme.day/refid28 2010-05-06T08:09:24Z

The lattice energies of predicted and known crystal structures for 50 small organic molecules with constrained (rigid) geometries have been calculated with a model potential whose electrostatic component is described by atom-centered multipoles. In comparison to previous predictions using atomic point charge electrostatics, there are important improvements in the reliability of lattice energy mini...<br/><br/>G M Day, W D S Motherwell, W Jones (2005) <i>CRYSTAL GROWTH & DESIGN</i> <i></i> <i></i> 5: 3 1023-1033<br/>

http://publicationslist.org/graeme.day/refid27 2010-05-06T08:09:17Z

Following the interest generated by two previous blind tests of crystal structure prediction (CSP1999 and CSP2001), a third such collaborative project (CSP2004) was hosted by the Cambridge Crystallographic Data Centre. A range of methodologies used in searching for and ranking the likelihood of predicted crystal structures is represented amongst the 18 participating research groups, although most ...<br/><br/>G M Day, W D S Motherwell, H L Ammon, S X M Boerrigter, R G Della Valle, E Venuti, A Dzyabchenko, J D Dunitz, B Schweizer, B P van Eijck, P Erk, J C Facelli, V E Bazterra, M B Ferraro, D W M Hofmann, F J J Leusen, C Liang, C C Pantelides, P G Karamertzanis, S L Price, T C Lewis, H Nowell, A Torrisi, H A Scheraga, Y A Arnautova, M U Schmidt, P Verwer (2005) <i>ACTA CRYSTALLOGRAPHICA SECTION B-STRUCTURAL SCIENCE</i> <i></i> <i></i> 61: 511-527<br/>

http://publicationslist.org/graeme.day/refid31 2010-05-06T08:09:54Z

Lattice energy searches for theoretical low-energy crystal forms are presented for 50 small organic molecules, and we compare the experimentally observed crystal forms to these lists of hypothetical polymorphs. For each known crystal, the relative stability is calculated with respect to the global minimum energy structure, and we determine the number of unobserved structures lower in energy than t...<br/><br/>G M Day, J Chisholm, N Shan, W D S Motherwell, W Jones (2004) <i>CRYSTAL GROWTH & DESIGN</i> <i></i> <i></i> 4: 6 1327-1340<br/>

http://publicationslist.org/graeme.day/refid32 2010-05-06T08:10:02Z

Molecular dynamics simulations have been performed on crystalline imidazole at 100 K and 5-azauracil at 310 K with a model intermolecular potential that includes a distributed multipole representation of the molecular charge distribution using the program DL_MULTI. The anisotropic atom atom electrostatic model enabled the experimental crystal structures to be reproduced well in a constant pressure...<br/><br/>A E Gray, G M Day, M Leslie, S L Price (2004) <i>MOLECULAR PHYSICS</i> <i></i> <i></i> 102: 9-10 1067-1083<br/>

http://publicationslist.org/graeme.day/refid30 2010-05-06T08:09:45Z

The growth morphology of paracetamol is known to show a strong supersaturation dependence. Most morphology prediction methods, like the attachment energy method, cannot include this dependence in their prediction. Monte Carlo simulations are able to use the supersaturation as an input parameter and can also include the growth mechanism. This makes the Monte Carlo technique a powerful tool to study...<br/><br/>H M Cuppen, G M Day, P Verwer, H Meekes (2004) <i>CRYSTAL GROWTH & DESIGN</i> <i></i> <i></i> 4: 6 1341-1349<br/>

http://publicationslist.org/graeme.day/refid35 2010-05-06T08:10:29Z

A computational search to predict the crystal structure of parabanic acid produced the known P21/c crystal structure as the global minimum in the lattice energy. However, there are many hypothetical structures only 2-6 kJ mol(-1) less stable than the known form, which are within the energy range of possible polymorphism and have reasonable mechanical properties and relative growth rates. The harmo...<br/><br/>T C Lewis, D A Tocher, G M Day, S L Price (2003) <i>CRYSTENGCOMM</i> <i></i> <i></i> : 3-9<br/>

http://publicationslist.org/graeme.day/refid33 2010-05-06T08:10:14Z

Rigid-body, k = 0 phonon frequencies have been calculated within the crystal structure modeling program DMAREL, enabling the use of anisotropic atom-atom model potentials. Five organic crystals (hexamethylenetetramine, naphthalene, pyrazine, imidazole, and alpha-glycine) were chosen to sample a range of intermolecular interactions for determining the sensitivity of the calculated frequencies to ch...<br/><br/>G M Day, S L Price, M Leslie (2003) <i>JOURNAL OF PHYSICAL CHEMISTRY B</i> <i></i> <i></i> 107: 39 10919-10933<br/>

http://publicationslist.org/graeme.day/refid34 2010-05-06T08:10:22Z

A nearly nonempirical, transferable model potential is developed for the chlorobenzene molecules (C6ClnH6-n, n = 1 to 6) with anisotropy in the atom-atom form of both electrostatic and repulsion interactions. The potential is largely derived from the charge densities of the molecules, using a distributed multipole electrostatic model and a transferable dispersion model derived from the molecular p...<br/><br/>G M Day, S L Price (2003) <i>JOURNAL OF THE AMERICAN CHEMICAL SOCIETY</i> <i></i> <i></i> 125: 52 16434-16443<br/>

http://publicationslist.org/graeme.day/refid36 2010-05-06T08:10:36Z

The oldest crystal structure of pyridine is unusually complex, with four molecules in the asymmetric unit cell of Pna2(1) symmetry. In an attempt to understand why pyridine crystallises with 16 molecules in the unit cell, we have considered its thermodynamic stability relative to hypothetical pyridine structures. These were generated by search for minima in the lattice energy of pyridine amongst t...<br/><br/>A T Anghel, G M Day, S L Price (2002) <i>CRYSTENGCOMM</i> <i></i> <i></i> : 348-355<br/>

http://publicationslist.org/graeme.day/refid38 2010-05-06T08:10:50Z

Elastic constants of a set of molecular organic crystals have been calculated within the crystal modeling program DMAREL, which was developed to allow the use of highly accurate, anisotropic atom-atom potentials. A set of six molecular crystals (durene, m-dinitrobenzene, the beta form of resorcinol, pentaerythritol, urea, and hexamethylenetetramine) has been chosen to sample a range of intermolecu...<br/><br/>G M Day, S L Price, M Leslie (2001) <i>CRYSTAL GROWTH & DESIGN</i> <i></i> <i></i> 1: 1 13-26<br/>

http://publicationslist.org/graeme.day/refid37 2010-05-06T08:10:43Z

The analgesic drug paracetamol (acetaminophen) has two reported metastable polymorphs, one with better tabletting properties than the stable form, and another which remains uncharacterized. We have therefore performed a systematic crystal structure prediction search for minima in the lattice energy of crystalline paracetamol. The stable monoclinic form is found as the global lattice-energy minimum...<br/><br/>T Beyer, G M Day, S L Price (2001) <i>JOURNAL OF THE AMERICAN CHEMICAL SOCIETY</i> <i></i> <i></i> 123: 21 5086-5094<br/>

http://publicationslist.org/graeme.day/refid75 2010-05-06T08:10:56Z

The electronic excitations of the low-valence bismuth cluster cations Bi-5(3+), Bi-8(2+), and Bi-9(5+) have been studied with experimental and theoretical techniques. The UV-visible spectra of the bismuth ions were measured in acidic chloroaluminate melts (mixture of 1-methyl-3-benzyl imidazolium chloride and AlCl3). The spectra of the Bi-5(3+) and Bi-8(2+) ions agree fairly well with previous rep...<br/><br/>G Day, R Glaser, N Shimomura, A Takamuku, K Ichikawa (2000) <i>CHEMISTRY-A EUROPEAN JOURNAL</i> <i></i> <i></i> 6: 6 1078-1086<br/>

http://publicationslist.org/graeme.day/refid76 2010-05-06T08:11:02Z

A Szarecka, G Day, P J Grout, S Wilson (1999) <i>ADVANCES IN QUANTUM CHEMISTRY, VOL 32 : QUANTUM SYSTEMS IN CHEMISTRY AND PHYSICS, PT II</i> <i></i> <i></i> 32: 93-107<br/>

http://publicationslist.org/graeme.day/refid77 2010-05-06T08:11:08Z

The azine of pentafluorobenzaldehyde had been previously prepared from pentafluorobenzaldehyde and hydrazine. However, the analogous reaction of 2,3,4,5,6-pentafluoroacetophenone 1 with hydrazine did not result in the formation of azine 3 but resulted instead in the formation of 3-methyl-4,5,6,7-tetrafluoro-1H-indazole, 4, via the hydrazone 2. The resulting indazole was characterized by high resol...<br/><br/>B A Hathaway, G Day, M Lewis, R Glaser (1998) <i>JOURNAL OF THE CHEMICAL SOCIETY-PERKIN TRANSACTIONS 2</i> <i></i> <i></i> : 12 2713-2719<br/>