| Year |
Citation |
Score |
| 2020 |
Guo R, Uddin MN, Price LS, Price SL. The Calculation of the Diamagnetic Susceptibility Tensors of Organic Crystals: from Coronene to Pharmaceutical Polymorphs. The Journal of Physical Chemistry. A. PMID 31951408 DOI: 10.1021/Acs.Jpca.9B07104 |
0.446 |
|
| 2020 |
Srirambhatla VK, Guo R, Dawson DM, Price SL, Florence AJ. Reversible, Two-Step Single-Crystal to Single-Crystal Phase Transitions between Desloratadine Forms I, II, and III Crystal Growth & Design. 20: 1800-1810. DOI: 10.1021/Acs.Cgd.9B01522 |
0.428 |
|
| 2020 |
Francia N, Price LS, Nyman J, Price SL, Salvalaglio M. Systematic finite-temperature reduction of crystal energy landscapes. Crystal Growth & Design. DOI: 10.1021/Acs.Cgd.0C00918 |
0.371 |
|
| 2019 |
Aina AA, Misquitta AJ, Phipps MJS, Price SL. Charge Distributions of Nitro Groups Within Organic Explosive Crystals: Effects on Sensitivity and Modeling. Acs Omega. 4: 8614-8625. PMID 31459950 DOI: 10.1021/acsomega.9b00648 |
0.377 |
|
| 2019 |
Bhardwaj RM, McMahon JA, Nyman J, Price LS, Konar S, Oswald IDH, Pulham CR, Price SL, Reutzel-Edens SM. A Prolific Solvate Former, Galunisertib, Under the Pressure of Crystal Structure Prediction, Produces Ten Diverse Polymorphs. Journal of the American Chemical Society. PMID 31394896 DOI: 10.1021/Jacs.9B06634 |
0.476 |
|
| 2019 |
Price SL. Is zeroth order crystal structure prediction (CSP_0) coming to maturity? What should we aim for in an ideal crystal structure prediction code? Faraday Discussions. 211: 9-30. PMID 30051901 DOI: 10.1039/C8Fd00121A |
0.463 |
|
| 2019 |
Stevenson EL, Lancaster RW, Buanz ABM, Price LS, Tocher DA, Price SL. The solid state forms of the sex hormone 17-β-estradiol Crystengcomm. 21: 2154-2163. DOI: 10.1039/C8Ce01874J |
0.318 |
|
| 2019 |
Schur E, Bernstein J, Price LS, Guo R, Price SL, Lapidus SH, Stephens PW. The (Current) Acridine Solid Form Landscape: Eight Polymorphs and a Hydrate Crystal Growth & Design. 19: 4884-4893. DOI: 10.1021/Acs.Cgd.9B00557 |
0.402 |
|
| 2018 |
Price SL. Control and prediction of the organic solid state: a challenge to theory and experiment. Proceedings. Mathematical, Physical, and Engineering Sciences. 474: 20180351. PMID 30333710 DOI: 10.1098/Rspa.2018.0351 |
0.434 |
|
| 2018 |
Addicoat M, Adjiman CS, Arhangelskis M, Beran GJO, Brandenburg JG, Braun DE, Burger V, Burow A, Collins C, Cooper A, Day GM, Deringer VL, Dyer MS, Hare A, Jelfs KE, ... ... Price SL, et al. Structure searching methods: general discussion. Faraday Discussions. PMID 30307457 DOI: 10.1039/C8Fd90030B |
0.574 |
|
| 2018 |
Addicoat M, Adjiman CS, Arhangelskis M, Beran GJO, Bowskill D, Brandenburg JG, Braun DE, Burger V, Cole J, Cruz-Cabeza AJ, Day GM, Deringer VL, Guo R, Hare A, Helfferich J, ... ... Price SL, et al. Crystal structure evaluation: calculating relative stabilities and other criteria: general discussion. Faraday Discussions. PMID 30302459 DOI: 10.1039/C8Fd90031K |
0.701 |
|
| 2018 |
Burger V, Claeyssens F, Davies DW, Day GM, Dyer MS, Hare A, Li Y, Mellot-Draznieks C, Mitchell JBO, Mohamed S, Oganov AR, Price SL, Ruggiero M, Ryder MR, Sastre G, et al. Applications of crystal structure prediction - inorganic and network structures: general discussion. Faraday Discussions. PMID 30298165 DOI: 10.1039/C8Fd90034E |
0.693 |
|
| 2018 |
Adjiman CS, Brandenburg JG, Braun DE, Cole J, Collins C, Cooper AI, Cruz-Cabeza AJ, Day GM, Dudek M, Hare A, Iuzzolino L, McKay D, Mitchell JBO, Mohamed S, Neelamraju S, ... ... Price SL, et al. Applications of crystal structure prediction - organic molecular structures: general discussion. Faraday Discussions. PMID 30285020 DOI: 10.1039/C8Fd90032A |
0.712 |
|
| 2018 |
Iuzzolino L, McCabe P, Price SL, Brandenburg JG. Crystal structure prediction of flexible pharmaceutical-like molecules: density functional tight-binding as an intermediate optimisation method and for free energy estimation. Faraday Discussions. PMID 30035288 DOI: 10.1039/C8Fd00010G |
0.537 |
|
| 2018 |
Case DH, Srirambhatla VK, Guo R, Watson RE, Price LS, Polyzois H, Cockcroft JK, Florence AJ, Tocher DA, Price SL. Successful Computationally Directed Templating of Metastable Pharmaceutical Polymorphs Crystal Growth & Design. 18: 5322-5331. DOI: 10.1021/Acs.Cgd.8B00765 |
0.476 |
|
| 2017 |
Aina AA, Misquitta AJ, Price SL. From dimers to the solid-state: Distributed intermolecular force-fields for pyridine. The Journal of Chemical Physics. 147: 161722. PMID 29096494 DOI: 10.1063/1.4999789 |
0.519 |
|
| 2017 |
Braun DE, Lingireddy SR, Beidelschies MD, Guo R, Müller P, Price SL, Reutzel-Edens SM. Unraveling Complexity in the Solid Form Screening of a Pharmaceutical Salt: Why so Many Forms? Why so Few? Crystal Growth & Design. 17: 5349-5365. PMID 29018305 DOI: 10.1021/Acs.Cgd.7B00842 |
0.46 |
|
| 2017 |
Iuzzolino L, Reilly AM, McCabe P, Price SL. Use of crystal structure informatics for defining the conformational space needed for predicting crystal structures of pharmaceutical molecules. Journal of Chemical Theory and Computation. PMID 28892623 DOI: 10.1021/Acs.Jctc.7B00623 |
0.519 |
|
| 2017 |
Brandenburg JGG, Potticary J, Sparkes HA, Price SL, Hall S. Thermal Expansion of Carbamazepine: Systematic Crystallographic Measurements Challenge Quantum Chemical Calculations. The Journal of Physical Chemistry Letters. PMID 28841023 DOI: 10.1021/Acs.Jpclett.7B01944 |
0.34 |
|
| 2017 |
Buchholz HK, Hylton RK, Brandenburg JG, Seidel-Morgenstern A, Lorenz H, Stein M, Price SL. Correction to Thermochemistry of Racemic and Enantiopure Organic Crystals for Predicting Enantiomer Separation Crystal Growth & Design. 17: 6149-6149. DOI: 10.1021/Acs.Cgd.7B01381 |
0.397 |
|
| 2017 |
Warzecha M, Guo R, M. Bhardwaj R, Reutzel-Edens SM, Price SL, Lamprou DA, Florence AJ. Direct Observation of Templated Two-Step Nucleation Mechanism during Olanzapine Hydrate Formation Crystal Growth & Design. 17: 6382-6393. DOI: 10.1021/Acs.Cgd.7B01060 |
0.405 |
|
| 2017 |
Buchholz HK, Hylton RK, Brandenburg JG, Seidel-Morgenstern A, Lorenz H, Stein M, Price SL. Thermochemistry of Racemic and Enantiopure Organic Crystals for Predicting Enantiomer Separation Crystal Growth & Design. 17: 4676-4686. DOI: 10.1021/Acs.Cgd.7B00582 |
0.479 |
|
| 2017 |
Corpinot MK, Guo R, Tocher DA, Buanz ABM, Gaisford S, Price SL, Bučar D. Are Oxygen and Sulfur Atoms Structurally Equivalent in Organic Crystals? Crystal Growth & Design. 17: 827-833. DOI: 10.1021/Acs.Cgd.6B01669 |
0.499 |
|
| 2016 |
Reilly AM, Cooper RI, Adjiman CS, Bhattacharya S, Boese AD, Brandenburg JG, Bygrave PJ, Bylsma R, Campbell JE, Car R, Case DH, Chadha R, Cole JC, Cosburn K, Cuppen HM, ... ... Price SL, et al. Report on the sixth blind test of organic crystal structure prediction methods. Acta Crystallographica Section B, Structural Science, Crystal Engineering and Materials. 72: 439-59. PMID 27484368 DOI: 10.1107/S2052520616007447 |
0.671 |
|
| 2016 |
Srirambhatla VK, Guo R, Price SL, Florence AJ. Isomorphous template induced crystallisation: a robust method for the targeted crystallisation of computationally predicted metastable polymorphs. Chemical Communications (Cambridge, England). PMID 27193234 DOI: 10.1039/C6Cc01710J |
0.345 |
|
| 2016 |
Price SL, Braun DE, Reutzel-Edens SM. Can computed crystal energy landscapes help understand pharmaceutical solids? Chemical Communications (Cambridge, England). PMID 27067116 DOI: 10.1039/C6Cc00721J |
0.455 |
|
| 2016 |
Price SL, Reutzel-Edens SM. The potential of computed crystal energy landscapes to aid solid-form development. Drug Discovery Today. PMID 26851154 DOI: 10.1016/J.Drudis.2016.01.014 |
0.414 |
|
| 2015 |
Hylton RK, Tizzard GJ, Threlfall TL, Ellis AL, Coles SJ, Seaton CC, Schulze E, Lorenz H, Seidel-Morgenstern A, Stein M, Price SL. Are the crystal structures of enantiopure and racemic mandelic acids determined by kinetics or thermodynamics? Journal of the American Chemical Society. PMID 26244445 DOI: 10.1021/Jacs.5B05938 |
0.475 |
|
| 2015 |
Sun CC, Sun W, Price S, Hughes C, Ter Horst J, Veesler S, Lewtas K, Myerson A, Pan H, Coquerel G, van den Ende J, Meekes H, Mazzotti M, Rosbottom I, Taulelle F, et al. Solvent and additive interactions as determinants in the nucleation pathway: general discussion. Faraday Discussions. 179: 383-420. PMID 26083497 DOI: 10.1039/C5Fd90038G |
0.799 |
|
| 2015 |
Price S, Rimez B, Sun W, Peters B, Christenson H, Hughes C, Sun CC, Veesler S, Pan H, Brandel C, Biscans B, Meekes H, Rosbottom I, Roth WJ, Seton L, et al. Nucleation in complex multi-component and multi-phase systems: general discussion. Faraday Discussions. 179: 503-42. PMID 26081969 DOI: 10.1039/C5Fd90039E |
0.724 |
|
| 2015 |
Price S, Veesler S, Pan H, Lewtas K, Smets M, Rimez B, Myerson A, Hughes C, Hare A, Zhang F, Meekes H, Mazzotti M, Rosbottom I, Khamar D, van den Ende J, et al. Molecular self-assembly and clustering in nucleation processes: general discussion. Faraday Discussions. 179: 155-97. PMID 26075634 DOI: 10.1039/C5Fd90036K |
0.696 |
|
| 2015 |
Braun DE, Koztecki LH, McMahon JA, Price SL, Reutzel-Edens SM. Navigating the Waters of Unconventional Crystalline Hydrates. Molecular Pharmaceutics. PMID 26075319 DOI: 10.1021/Acs.Molpharmaceut.5B00357 |
0.36 |
|
| 2015 |
Uzoh OG, Galek PT, Price SL. Analysis of the conformational profiles of fenamates shows route towards novel, higher accuracy, force-fields for pharmaceuticals. Physical Chemistry Chemical Physics : Pccp. 17: 7936-48. PMID 25720865 DOI: 10.1039/C4Cp05525J |
0.439 |
|
| 2015 |
Goldstein RI, Guo R, Hughes C, Maurer DP, Newhouse TR, Sisto TJ, Conry RR, Price SL, Thamattoor DM. Concomitant conformational dimorphism in 1,2-bis(9-anthryl)acetylene Crystengcomm. 17: 4877-4882. DOI: 10.1039/C5Ce00745C |
0.436 |
|
| 2014 |
Price SL. Chemistry. Lattice energy, nailed? Science (New York, N.Y.). 345: 619-20. PMID 25104369 DOI: 10.1126/Science.1257250 |
0.475 |
|
| 2014 |
Price SL. Predicting crystal structures of organic compounds. Chemical Society Reviews. 43: 2098-111. PMID 24263977 DOI: 10.1039/C3Cs60279F |
0.52 |
|
| 2014 |
Price S. Interpreting computed crystal energy landscapes for pharmaceutical molecules Acta Crystallographica Section a Foundations and Advances. 70: C1615-C1615. DOI: 10.1107/S2053273314083843 |
0.516 |
|
| 2014 |
Braun DE, McMahon JA, Koztecki LH, Price SL, Reutzel-Edens SM. Contrasting polymorphism of related small molecule drugs correlated and guided by the computed crystal energy landscape Crystal Growth and Design. 14: 2056-2072. DOI: 10.1021/Cg500185H |
0.497 |
|
| 2014 |
Price LS, McMahon JA, Lingireddy SR, Lau SF, Diseroad BA, Price SL, Reutzel-Edens SM. A molecular picture of the problems in ensuring structural purity of tazofelone Journal of Molecular Structure. 1078: 26-42. DOI: 10.1016/J.Molstruc.2014.01.014 |
0.495 |
|
| 2013 |
Braun DE, Bhardwaj RM, Arlin JB, Florence AJ, Kahlenberg V, Griesser UJ, Tocher DA, Price SL. Absorbing a Little Water: The Structural, Thermodynamic, and Kinetic Relationship between Pyrogallol and Its Tetarto-Hydrate. Crystal Growth & Design. 13: 4071-4083. PMID 24027438 DOI: 10.1021/Cg4009015 |
0.392 |
|
| 2013 |
Price SL. Why don't we find more polymorphs? Acta Crystallographica Section B, Structural Science, Crystal Engineering and Materials. 69: 313-28. PMID 23873056 DOI: 10.1107/S2052519213018861 |
0.505 |
|
| 2013 |
Ismail SZ, Anderton CL, Copley RCB, Price LS, Price SL. Evaluating a crystal energy landscape in the context of industrial polymorph screening Crystal Growth and Design. 13: 2396-2406. DOI: 10.1021/Cg400090R |
0.464 |
|
| 2013 |
Bhardwaj RM, Price LS, Price SL, Reutzel-Edens SM, Miller GJ, Oswald IDH, Johnston BF, Florence AJ. Exploring the experimental and computed crystal energy landscape of olanzapine Crystal Growth and Design. 13: 1602-1617. DOI: 10.1021/Cg301826S |
0.504 |
|
| 2012 |
Braun DE, Tocher DA, Price SL, Griesser UJ. The complexity of hydration of phloroglucinol: a comprehensive structural and thermodynamic characterization. The Journal of Physical Chemistry. B. 116: 3961-72. PMID 22390190 DOI: 10.1021/Jp211948Q |
0.463 |
|
| 2012 |
Spencer J, Patel H, Deadman JJ, Palmer RA, Male L, Coles SJ, Uzoh OG, Price SL. The unexpected but predictable tetrazole packing in flexible 1-benzyl-1H-tetrazole Crystengcomm. 14: 6441-6446. DOI: 10.1039/C2Ce25940K |
0.538 |
|
| 2012 |
Issa N, Barnett SA, Mohamed S, Braun DE, Copley RCB, Tocher DA, Price SL. Screening for cocrystals of succinic acid and 4-aminobenzoic acid Crystengcomm. 14: 2454-2464. DOI: 10.1039/C2Ce06325E |
0.438 |
|
| 2012 |
Uzoh OG, Cruz-Cabeza AJ, Price SL. Is the fenamate group a polymorphophore? contrasting the crystal energy landscapes of fenamic and tolfenamic acids Crystal Growth and Design. 12: 4230-4239. DOI: 10.1021/Cg3007348 |
0.475 |
|
| 2011 |
Habgood M, Price SL, Portalone G, Irrera S. Testing a Variety of Electronic-Structure-Based Methods for the Relative Energies of 5-Formyluracil Crystals. Journal of Chemical Theory and Computation. 7: 2685-2688. PMID 26605460 DOI: 10.1021/Ct200354T |
0.537 |
|
| 2011 |
Bardwell DA, Adjiman CS, Arnautova YA, Bartashevich E, Boerrigter SX, Braun DE, Cruz-Cabeza AJ, Day GM, Della Valle RG, Desiraju GR, van Eijck BP, Facelli JC, Ferraro MB, Grillo D, Habgood M, ... ... Price SL, et al. Towards crystal structure prediction of complex organic compounds--a report on the fifth blind test. Acta Crystallographica. Section B, Structural Science. 67: 535-51. PMID 22101543 DOI: 10.1107/S0108768111042868 |
0.648 |
|
| 2011 |
Arlin JB, Price LS, Price SL, Florence AJ. A strategy for producing predicted polymorphs: catemeric carbamazepine form V. Chemical Communications (Cambridge, England). 47: 7074-6. PMID 21614395 DOI: 10.1039/C1Cc11634G |
0.339 |
|
| 2011 |
Habgood M, Grau-Crespo R, Price SL. Substitutional and orientational disorder in organic crystals: a symmetry-adapted ensemble model. Physical Chemistry Chemical Physics : Pccp. 13: 9590-600. PMID 21499611 DOI: 10.1039/C1Cp20249A |
0.356 |
|
| 2011 |
Mohamed S, Tocher DA, Price SL. Computational prediction of salt and cocrystal structures--does a proton position matter? International Journal of Pharmaceutics. 418: 187-98. PMID 21497185 DOI: 10.1016/J.Ijpharm.2011.03.063 |
0.474 |
|
| 2011 |
Kazantsev AV, Karamertzanis PG, Adjiman CS, Pantelides CC, Price SL, Galek PT, Day GM, Cruz-Cabeza AJ. Successful prediction of a model pharmaceutical in the fifth blind test of crystal structure prediction. International Journal of Pharmaceutics. 418: 168-78. PMID 21497184 DOI: 10.1016/J.Ijpharm.2011.03.058 |
0.657 |
|
| 2011 |
Braun DE, Karamertzanis PG, Price SL. Which, if any, hydrates will crystallise? Predicting hydrate formation of two dihydroxybenzoic acids. Chemical Communications (Cambridge, England). 47: 5443-5. PMID 21475750 DOI: 10.1039/C1Cc10762C |
0.4 |
|
| 2011 |
Braun DE, Karamertzanis PG, Arlin JB, Florence AJ, Kahlenberg V, Tocher DA, Griesser UJ, Price SL. Solid-State Forms of β-Resorcylic Acid: How Exhaustive Should a Polymorph Screen Be? Crystal Growth & Design. 11: 210-220. PMID 21218174 DOI: 10.1021/Cg101162A |
0.371 |
|
| 2011 |
Price SL. Ionic, hydrogen or halogen bonds? Relevance for predicting crystal structures Acta Crystallographica Section a Foundations of Crystallography. 67: C136-C136. DOI: 10.1107/S0108767311096668 |
0.36 |
|
| 2011 |
Habgood M, Price SL, Portalone G, Irrera S. Testing a variety of electronic-structure-based methods for the relative energies of 5-formyluracil crystals Journal of Chemical Theory and Computation. 7: 2685-2688. DOI: 10.1021/ct200354t |
0.324 |
|
| 2011 |
Braun DE, Ardid-Candel M, D'Oria E, Karamertzanis PG, Arlin JB, Florence AJ, Jones AG, Price SL. Racemic naproxen: A multidisciplinary structural and thermodynamic comparison with the enantiopure form Crystal Growth and Design. 11: 5659-5669. DOI: 10.1021/Cg201203U |
0.443 |
|
| 2011 |
Johnston A, Bardin J, Johnston BF, Fernandes P, Kennedy AR, Price SL, Florence AJ. Experimental and predicted crystal energy landscapes of chlorothiazide Crystal Growth and Design. 11: 405-413. DOI: 10.1021/Cg1010049 |
0.537 |
|
| 2010 |
Price SL, Leslie M, Welch GW, Habgood M, Price LS, Karamertzanis PG, Day GM. Modelling organic crystal structures using distributed multipole and polarizability-based model intermolecular potentials. Physical Chemistry Chemical Physics : Pccp. 12: 8478-90. PMID 20607186 DOI: 10.1039/C004164E |
0.704 |
|
| 2010 |
Antoniadis CD, D'Oria E, Karamertzanis PG, Tocher DA, Florence AJ, Price SL, Jones AG. A computationally inspired investigation of the solid forms of (R)-1-phenylethylammonium-(S)-2-phenylbutyrate. Chirality. 22: 447-55. PMID 19644934 DOI: 10.1002/Chir.20761 |
0.43 |
|
| 2010 |
Arlin JB, Johnston A, Miller GJ, Kennedy AR, Price SL, Florence AJ. A predicted dimer-based polymorph of 10,11-dihydrocarbamazepine (Form IV) Crystengcomm. 12: 64-66. DOI: 10.1039/B914365C |
0.366 |
|
| 2010 |
D'Oria E, Karamertzanis PG, Price SL. Spontaneous resolution of enantiomers by crystallization: Insights from computed crystal energy landscapes Crystal Growth and Design. 10: 1749-1756. DOI: 10.1021/Cg9014306 |
0.497 |
|
| 2010 |
Habgood M, Deij MA, Mazurek J, Price SL, Ter Horst JH. Carbamazepine co-crystallization with pyridine carboxamides: rationalization by complementary phase diagrams and crystal energy landscapes Crystal Growth and Design. 10: 903-912. DOI: 10.1021/Cg901230B |
0.49 |
|
| 2010 |
Habgood M, Price SL. Isomers, conformers, and cocrystal stoichiometry: Insights from the crystal energy landscapes of caffeine with the hydroxybenzoic acids Crystal Growth and Design. 10: 3263-3272. DOI: 10.1021/Cg100405S |
0.481 |
|
| 2010 |
COOMBES DS, PRICE SL, WILLCOCK DJ, LESLIE M. ChemInform Abstract: Role of Electrostatic Interactions in Determining the Crystal Structures of Polar Organic Molecules. A Distributed Multipole Study Cheminform. 27: no-no. DOI: 10.1002/chin.199634011 |
0.33 |
|
| 2009 |
Karamertzanis PG, Kazantsev AV, Issa N, Welch GW, Adjiman CS, Pantelides CC, Price SL. Can the Formation of Pharmaceutical Cocrystals Be Computationally Predicted? 2. Crystal Structure Prediction. Journal of Chemical Theory and Computation. 5: 1432-48. PMID 26609729 DOI: 10.1021/Ct8004326 |
0.53 |
|
| 2009 |
Day GM, Cooper TG, Cruz-Cabeza AJ, Hejczyk KE, Ammon HL, Boerrigter SX, Tan JS, Della Valle RG, Venuti E, Jose J, Gadre SR, Desiraju GR, Thakur TS, van Eijck BP, Facelli JC, ... ... Price SL, et al. Significant progress in predicting the crystal structures of small organic molecules--a report on the fourth blind test. Acta Crystallographica. Section B, Structural Science. 65: 107-25. PMID 19299868 DOI: 10.1107/S0108768109004066 |
0.684 |
|
| 2009 |
Mohamed S, Tocher DA, Vickers M, Karamertzanis PG, Price SL. Salt or cocrystal? A new series of crystal structures formed from simple pyridines and carboxylic acids Crystal Growth and Design. 9: 2881-2889. DOI: 10.1021/Cg9001994 |
0.443 |
|
| 2009 |
Issa N, Karamertzanis PG, Welch GWA, Price SL. Can the formation of pharmaceutical cocrystals be computationally predicted? I. Comparison of lattice energies Crystal Growth and Design. 9: 442-453. DOI: 10.1021/Cg800685Z |
0.488 |
|
| 2009 |
Price SL. Computed crystal energy landscapes for understanding and predicting organic crystal structures and polymorphism Accounts of Chemical Research. 42: 117-126. DOI: 10.1021/ar800147t |
0.373 |
|
| 2009 |
Richards NGJ, Price SL. The representation of molecular electrostatics using interactive graphics International Journal of Quantum Chemistry. 36: 73-85. DOI: 10.1002/Qua.560360708 |
0.359 |
|
| 2008 |
Welch GW, Karamertzanis PG, Misquitta AJ, Stone AJ, Price SL. Is the Induction Energy Important for Modeling Organic Crystals? Journal of Chemical Theory and Computation. 4: 522-32. PMID 26620792 DOI: 10.1021/Ct700270D |
0.701 |
|
| 2008 |
Misquitta AJ, Stone AJ, Price SL. Accurate Induction Energies for Small Organic Molecules. 2. Development and Testing of Distributed Polarizability Models against SAPT(DFT) Energies. Journal of Chemical Theory and Computation. 4: 19-32. PMID 26619976 DOI: 10.1021/Ct700105F |
0.612 |
|
| 2008 |
Price SL. From crystal structure prediction to polymorph prediction: interpreting the crystal energy landscape. Physical Chemistry Chemical Physics : Pccp. 10: 1996-2009. PMID 18688351 DOI: 10.1039/B719351C |
0.529 |
|
| 2008 |
Karamertzanis PG, Day GM, Welch GW, Kendrick J, Leusen FJ, Neumann MA, Price SL. Modeling the interplay of inter- and intramolecular hydrogen bonding in conformational polymorphs. The Journal of Chemical Physics. 128: 244708. PMID 18601366 DOI: 10.1063/1.2937446 |
0.696 |
|
| 2008 |
Karamertzanis PG, Raiteri P, Parrinello M, Leslie M, Price SL. The thermal stability of lattice-energy minima of 5-fluorouracil: metadynamics as an aid to polymorph prediction. The Journal of Physical Chemistry. B. 112: 4298-308. PMID 18341322 DOI: 10.1021/Jp709764E |
0.476 |
|
| 2008 |
Torrisi A, Leech CK, Shankland K, David WI, Ibberson RM, Benet-Buchholz J, Boese R, Leslie M, Catlow CR, Price SL. Solid phases of cyclopentane: combined experimental and simulation study. The Journal of Physical Chemistry. B. 112: 3746-58. PMID 18318522 DOI: 10.1021/Jp710017Y |
0.324 |
|
| 2008 |
Price SL. Computational prediction of organic crystal structures and polymorphism International Reviews in Physical Chemistry. 27: 541-568. DOI: 10.1080/01442350802102387 |
0.485 |
|
| 2008 |
Polito M, D'Oria E, Maini L, Karamertzanis PG, Grepioni F, Braga D, Price SL. The crystal structures of chloro and methyl ortho-benzoic acids and their co-crystal: Rationalizing similarities and differences Crystengcomm. 10: 1848-1854. DOI: 10.1039/B811438B |
0.447 |
|
| 2008 |
Barnett SA, Hulme AT, Issa N, Lewis TC, Price LS, Tocher DA, Price SL. The observed and energetically feasible crystal structures of 5-substituted uracils New Journal of Chemistry. 32: 1761-1775. DOI: 10.1039/B806763E |
0.516 |
|
| 2008 |
Mohamed S, Barnett SA, Tocher DA, Price SL, Shankland K, Leech CK. Discovery of three polymorphs of 7-fluoroisatin reveals challenges in using computational crystal structure prediction as a complement to experimental screening Crystengcomm. 10: 399-404. DOI: 10.1039/B714566G |
0.479 |
|
| 2008 |
Copley RCB, Barnett SA, Karamertzanis PG, Harris KDM, Kariuki BM, Xu M, Nickels EA, Lancaster RW, Price SL. Predictable disorder versus polymorphism in the rationalization of structural diversity: A multidisciplinary study of eniluracil Crystal Growth and Design. 8: 3474-3481. DOI: 10.1021/Cg800517H |
0.45 |
|
| 2008 |
Braun DE, Gelbrich T, Jetti RKR, Kahlenberg V, Price SL, Griesser UJ. Colored polymorphs: Thermochemical and structural features of N-picryl-p-toluidine polymorphs and solvates Crystal Growth and Design. 8: 1977-1989. DOI: 10.1021/Cg8000224 |
0.445 |
|
| 2008 |
Barnett SA, Johnston A, Florence AJ, Price SL, Tocher DA. A systematic experimental and theoretical study of the crystalline state of six chloronitrobenzenes Crystal Growth and Design. 8: 24-36. DOI: 10.1021/Cg070131C |
0.482 |
|
| 2008 |
Misquitta AJ, Welch GWA, Stone AJ, Price SL. A first principles prediction of the crystal structure of C6 Br2 ClFH2 Chemical Physics Letters. 456: 105-109. DOI: 10.1016/J.Cplett.2008.02.113 |
0.701 |
|
| 2008 |
Price SL. On the calculation and interpretation of crystal energy landscapes Nato Science For Peace and Security Series B: Physics and Biophysics. 333-349. DOI: 10.1007/978-1-4020-6823-2-16 |
0.339 |
|
| 2008 |
Karamertzanis PG, Kazantsev AV, Issa N, Welch GWA, Adjiman CS, Pantelides CC, Price SL. Modeling and prediction of the crystal structure of pharmaceutical Co-crystals Aiche Annual Meeting, Conference Proceedings. |
0.359 |
|
| 2007 |
Hulme AT, Price SL. Toward the Prediction of Organic Hydrate Crystal Structures. Journal of Chemical Theory and Computation. 3: 1597-608. PMID 26633230 DOI: 10.1021/Ct700045R |
0.554 |
|
| 2007 |
Winkel K, Hage W, Loerting T, Price SL, Mayer E. Carbonic acid: from polyamorphism to polymorphism. Journal of the American Chemical Society. 129: 13863-71. PMID 17944463 DOI: 10.1021/Ja073594F |
0.332 |
|
| 2007 |
Lancaster RW, Karamertzanis PG, Hulme AT, Tocher DA, Lewis TC, Price SL. The polymorphism of progesterone: stabilization of a 'disappearing' polymorph by co-crystallization. Journal of Pharmaceutical Sciences. 96: 3419-31. PMID 17621678 DOI: 10.1002/Jps.20983 |
0.467 |
|
| 2007 |
Karamertzanis PG, Anandamanoharan PR, Fernandes P, Cains PW, Vickers M, Tocher DA, Florence AJ, Price SL. Toward the computational design of diastereomeric resolving agents: an experimental and computational study of 1-phenylethylammonium-2-phenylacetate derivatives. The Journal of Physical Chemistry. B. 111: 5326-36. PMID 17441754 DOI: 10.1021/Jp068530Q |
0.427 |
|
| 2007 |
Hulme AT, Johnston A, Florence AJ, Fernandes P, Shankland K, Bedford CT, Welch GW, Sadiq G, Haynes DA, Motherwell WD, Tocher DA, Price SL. Search for a predicted hydrogen bonding motif--a multidisciplinary investigation into the polymorphism of 3-azabicyclo[3.3.1]nonane-2,4-dione. Journal of the American Chemical Society. 129: 3649-57. PMID 17328549 DOI: 10.1021/Ja0687466 |
0.473 |
|
| 2007 |
Johnston A, Florence AJ, Shankland N, Kennedy AR, Shankland K, Price SL. Crystallization and crystal energy landscape of hydrochlorothiazide Crystal Growth and Design. 7: 705-712. DOI: 10.1021/Cg0606242 |
0.499 |
|
| 2006 |
Lancaster RW, Karamertzanis PG, Hulme AT, Tocher DA, Covey DF, Price SL. Racemic progesterone: predicted in silico and produced in the solid state. Chemical Communications (Cambridge, England). 4921-3. PMID 17136247 DOI: 10.1039/B611599C |
0.389 |
|
| 2006 |
Florence AJ, Johnston A, Price SL, Nowell H, Kennedy AR, Shankland N. An automated parallel crystallisation search for predicted crystal structures and packing motifs of carbamazepine. Journal of Pharmaceutical Sciences. 95: 1918-30. PMID 16850425 DOI: 10.1002/Jps.20647 |
0.477 |
|
| 2006 |
Nowell H, Frampton CS, Waite J, Price SL. Blind crystal structure prediction of a novel second polymorph of 1-hydroxy-7-azabenzotriazole. Acta Crystallographica. Section B, Structural Science. 62: 642-50. PMID 16840814 DOI: 10.1107/S0108768106012584 |
0.537 |
|
| 2006 |
Hamad S, Moon C, Catlow CR, Hulme AT, Price SL. Kinetic insights into the role of the solvent in the polymorphism of 5-fluorouracil from molecular dynamics simulations. The Journal of Physical Chemistry. B. 110: 3323-9. PMID 16494346 DOI: 10.1021/Jp055982E |
0.431 |
|
| 2006 |
van Mourik T, Karamertzanis PG, Price SL. Molecular conformations and relative stabilities can be as demanding of the electronic structure method as intermolecular calculations. The Journal of Physical Chemistry. A. 110: 8-12. PMID 16392833 DOI: 10.1021/Jp0563181 |
0.717 |
|
| 2006 |
Price SL, Hamad S, Torrisi A, Karamertzanis PG, Leslie M, Catlow CRA. Applications of DL_POLY and DL_MULTI to Organic Molecular Crystals Molecular Simulation. 32: 985-997. DOI: 10.1080/08927020600880810 |
0.442 |
|
| 2006 |
Karamertzanis PG, Price SL. Energy minimization of crystal structures containing flexible molecules Journal of Chemical Theory and Computation. 2: 1184-1199. DOI: 10.1021/Ct600111S |
0.559 |
|
| 2005 |
Karamertzanis PG, Price SL. Challenges of crystal structure prediction of diastereomeric salt pairs. The Journal of Physical Chemistry. B. 109: 17134-50. PMID 16853186 DOI: 10.1021/Jp052465N |
0.464 |
|
| 2005 |
Nowell H, Price SL. Validation of a search technique for crystal structure prediction of flexible molecules by application to piracetam. Acta Crystallographica. Section B, Structural Science. 61: 558-68. PMID 16186656 DOI: 10.1107/S0108768105018549 |
0.539 |
|
| 2005 |
Day GM, Motherwell WD, Ammon HL, Boerrigter SX, Della Valle RG, Venuti E, Dzyabchenko A, Dunitz JD, Schweizer B, van Eijck BP, Erk P, Facelli JC, Bazterra VE, Ferraro MB, Hofmann DW, ... ... Price SL, et al. A third blind test of crystal structure prediction. Acta Crystallographica. Section B, Structural Science. 61: 511-27. PMID 16186652 DOI: 10.1107/S0108768105016563 |
0.695 |
|
| 2005 |
Hulme AT, Price SL, Tocher DA. A new polymorph of 5-fluorouracil found following computational crystal structure predictions. Journal of the American Chemical Society. 127: 1116-7. PMID 15669847 DOI: 10.1021/Ja044336A |
0.499 |
|
| 2005 |
Karamertzanis PG, Price SL. Progress in crystal structure prediction for diastereomeric salts Acta Crystallographica Section a Foundations of Crystallography. 61: c97-c97. DOI: 10.1107/S0108767305095887 |
0.346 |
|
| 2005 |
Barnett SA, Price SL, Tocher DA. Can a computational search predict complications in single crystal growth? Acta Crystallographica Section a Foundations of Crystallography. 61: c156-c156. DOI: 10.1107/S0108767305093359 |
0.49 |
|
| 2005 |
Copley RCB, Deprez LS, Lewis TC, Price SL. Computational prediction and X-ray determination of the crystal structures of 3-oxauracil and 5-hydroxyuracil - An informal blind test Crystengcomm. 7: 421-428. DOI: 10.1039/B504756K |
0.525 |
|
| 2005 |
Rafilovich M, Bernstein J, Harris RK, Apperley DC, Karamertzanis PG, Price SL. Groth's original concomitant polymorphs revisited Crystal Growth and Design. 5: 2197-2209. DOI: 10.1021/Cg050151J |
0.373 |
|
| 2005 |
Brunsteiner M, Jones AG, Pratola F, Price SL, Simons SJR. Toward a molecular understanding of crystal agglomeration Crystal Growth and Design. 5: 3-16. DOI: 10.1021/Cg049837M |
0.448 |
|
| 2005 |
Coombes DS, Catlow CRA, Gale JD, Rohl AL, Price SL. Calculation of attachment energies and relative volume growth rates as an aid to polymorph prediction Crystal Growth and Design. 5: 879-885. DOI: 10.1021/Cg049707D |
0.462 |
|
| 2005 |
Lewis TC, Tocher DA, Price SL. Investigating unused hydrogen bond acceptors using known and hypothetical crystal polymorphism Crystal Growth and Design. 5: 983-993. DOI: 10.1021/Cg049661O |
0.525 |
|
| 2005 |
Price SL, Price LS. Modelling intermolecular forces for organic crystal structure prediction Structure and Bonding. 115: 81-123. |
0.331 |
|
| 2004 |
Tremayne M, Grice L, Pyatt JC, Seaton CC, Kariuki BM, Tsui HH, Price SL, Cherryman JC. Characterization of complicated new polymorphs of chlorothalonil by X-ray diffraction and computer crystal structure prediction. Journal of the American Chemical Society. 126: 7071-81. PMID 15174878 DOI: 10.1021/Ja0498235 |
0.498 |
|
| 2004 |
Price SL. The computational prediction of pharmaceutical crystal structures and polymorphism. Advanced Drug Delivery Reviews. 56: 301-19. PMID 14962583 DOI: 10.1016/J.Addr.2003.10.006 |
0.444 |
|
| 2004 |
Tremayne M, Kariuki BM, Tsui HHY, Price SL, Cherryman JC. Chlorothalonil: unexpected and unpredictable polymorphic structures Acta Crystallographica Section A. 60: 72-72. DOI: 10.1107/S0108767304098575 |
0.331 |
|
| 2004 |
Gray AE, Day GM, Leslie M, Price SL. Dynamics in crystals of rigid organic molecules: Contrasting the phonon frequencies calculated by molecular dynamics with harmonic lattice dynamics for imidazole and 5-azauracil Molecular Physics. 102: 1067-1083. DOI: 10.1080/00268970412331284208 |
0.384 |
|
| 2004 |
Price SL. Quantifying intermolecular interactions and their use in computational crystal structure prediction Crystengcomm. 6: 344-353. DOI: 10.1039/b406598k |
0.344 |
|
| 2004 |
Brunsteiner M, Price SL. Surface structure of a complex inorganic crystal in aqueous solution from classical molecular simulation Journal of Physical Chemistry B. 108: 12537-12546. DOI: 10.1021/Jp0488259 |
0.354 |
|
| 2004 |
Ouvrard C, Price SL. Toward crystal structure prediction for conformationally flexible molecules: The headaches illustrated by aspirin Crystal Growth and Design. 4: 1119-1127. DOI: 10.1021/Cg049922U |
0.504 |
|
| 2004 |
Lewis TC, Tocher DA, Price SL. An experimental and theoretical search for polymorphs of barbituric acid: The challenges of even limited conformational flexibility Crystal Growth and Design. 4: 979-981. DOI: 10.1021/Cg034209A |
0.462 |
|
| 2004 |
Simons SJR, Pratola F, Jones AG, Brunsteiner M, Price SL. Towards a Fundamental Understanding of the Mechanics of Crystal Agglomeration: A Microscopic and Molecular Approach Particle and Particle Systems Characterization. 21: 276-283. DOI: 10.1002/Ppsc.200400932 |
0.441 |
|
| 2003 |
Day GM, Price SL. A nonempirical anisotropic atom-atom model potential for chlorobenzene crystals. Journal of the American Chemical Society. 125: 16434-43. PMID 14692787 DOI: 10.1021/Ja0383625 |
0.678 |
|
| 2003 |
Graton J, van Mourik T, Price SL. Interference between the hydrogen bonds to the two rings of nicotine. Journal of the American Chemical Society. 125: 5988-97. PMID 12733939 DOI: 10.1021/Ja029213+ |
0.697 |
|
| 2003 |
Lewis TC, Tocher DA, Day GM, Price SL. A computational and experimental search for polymorphs of parabanic acid - A salutary tale leading to the crystal structure of oxo-ureido-acetic acid methyl ester Crystengcomm. 5: 3-9. DOI: 10.1039/B211784C |
0.443 |
|
| 2003 |
Day GM, Price SL, Leslie M. Atomistic calculations of phonon frequencies and thermodynamic quantities for crystals of rigid organic molecules Journal of Physical Chemistry B. 107: 10919-10933. DOI: 10.1021/Jp035125F |
0.672 |
|
| 2002 |
Motherwell WD, Ammon HL, Dunitz JD, Dzyabchenko A, Erk P, Gavezzotti A, Hofmann DW, Leusen FJ, Lommerse JP, Mooij WT, Price SL, Scheraga H, Schweizer B, Schmidt MU, van Eijck BP, et al. Crystal structure prediction of small organic molecules: a second blind test. Acta Crystallographica. Section B, Structural Science. 58: 647-61. PMID 12149555 DOI: 10.1107/S0108768102005669 |
0.485 |
|
| 2002 |
Day GM, Price SL. The use of accurate electrostatic models in crystal structure and property prediction Acta Crystallographica Section a Foundations of Crystallography. 58: c195-c195. DOI: 10.1107/S0108767302092814 |
0.664 |
|
| 2002 |
Price SL. Computer predictions of organic crystal structures and properties Acta Crystallographica Section a Foundations of Crystallography. 58: c189-c189. DOI: 10.1107/S0108767302092577 |
0.329 |
|
| 2002 |
Anghel AT, Day GM, Price SL. A study of the known and hypothetical crystal structures of pyridine: Why are there four molecules in the asymmetric unit cell? Crystengcomm. 4: 348-355. DOI: 10.1039/B202084J |
0.7 |
|
| 2001 |
van Mourik T, Price SL, Clary DC. Diffusion Monte Carlo simulations on uracil-water using an anisotropic atom-atom potential model. Faraday Discussions. 95-108; discussion 1. PMID 11605284 DOI: 10.1039/B008855M |
0.54 |
|
| 2001 |
Beyer T, Day GM, Price SL. The prediction, morphology, and mechanical properties of the polymorphs of paracetamol. Journal of the American Chemical Society. 123: 5086-94. PMID 11457339 DOI: 10.1021/Ja0102787 |
0.676 |
|
| 2001 |
Hanke CG, Price SL, Lynden-Bell RM. Intermolecular potentials for simulations of liquid imidazolium salts Molecular Physics. 99: 801-809. DOI: 10.1080/00268970010018981 |
0.457 |
|
| 2001 |
Beyer T, Lewis T, Price SL. Which organic crystal structures are predictable by lattice energy minimisation? Crystengcomm. 3: 178-212. DOI: 10.1039/B108135G |
0.526 |
|
| 2001 |
Mitchell JBO, Price SL, Leslie M, Buttar D, Roberts RJ. Anisotropic repulsion potentials for cyanuric chloride (C3N3Cl3) and their application to modeling the crystal structures of azaaromatic chlorides Journal of Physical Chemistry A. 105: 9961-9971. DOI: 10.1021/Jp0125350 |
0.454 |
|
| 2001 |
Smith EDL, Hammond RB, Jones MJ, Roberts KJ, Mitchell JBO, Price SL, Harris RK, Apperley DC, Cherryman JC, Docherty R. The Determination of the Crystal Structure of Anhydrous Theophylline by X-ray Powder Diffraction with a Systematic Search Algorithm, Lattice Energy Calculations, and13C and15N Solid-State NMR: A Question of Polymorphism in a Given Unit Cell The Journal of Physical Chemistry B. 105: 5818-5826. DOI: 10.1021/Jp002060X |
0.489 |
|
| 2001 |
Brunsteiner M, Price SL. Morphologies of Organic Crystals: Sensitivity of Attachment Energy Predictions to the Model Intermolecular Potential Crystal Growth and Design. 1: 447-453. DOI: 10.1021/Cg015541U |
0.431 |
|
| 2001 |
Day GM, Price SL, Leslie M. Elastic constant calculations for molecular organic crystals Crystal Growth and Design. 1: 13-27. DOI: 10.1021/Cg0055070 |
0.684 |
|
| 2000 |
Lommerse JP, Motherwell WD, Ammon HL, Dunitz JD, Gavezzotti A, Hofmann DW, Leusen FJ, Mooij WT, Price SL, Schweizer B, Schmidt MU, van Eijck BP, Verwer P, Williams DE. A test of crystal structure prediction of small organic molecules. Acta Crystallographica. Section B, Structural Science. 56: 697-714. PMID 10944263 DOI: 10.1107/S0108768100004584 |
0.491 |
|
| 2000 |
Beyer T, Price SL. The errors in lattice energy minimisation studies: Sensitivity to experimental variations in the molecular structure of paracetamol Crystengcomm. 2: 183-190. DOI: 10.1039/B006604O |
0.526 |
|
| 2000 |
Engkvist O, Price SL, Stone AJ. Developments in computational studies of crystallization and morphology applied to urea Physical Chemistry Chemical Physics. 2: 3017-3027. DOI: 10.1039/A910352J |
0.648 |
|
| 2000 |
Van Mourik T, Benoit DM, Price SL, Clary DC. Ab initio and diffusion Monte Carlo study of uracil-water, thymine- water, cytosine-water, and cytosine-(water)2 Physical Chemistry Chemical Physics. 2: 1281-1290. DOI: 10.1039/A909183A |
0.585 |
|
| 2000 |
Beyer T, Price SL. Dimer or Catemer? Low-Energy Crystal Packings for Small Carboxylic Acids Journal of Physical Chemistry B. 104: 2647-2655. DOI: 10.1021/Jp9941413 |
0.463 |
|
| 2000 |
Mitchell JBO, Price SL. A Systematic Nonempirical Method of Deriving Model Intermolecular Potentials for Organic Molecules: Application To Amides The Journal of Physical Chemistry A. 104: 10958-10971. DOI: 10.1021/Jp002400E |
0.451 |
|
| 2000 |
Mourik Tv, Price SL, Clary DC. Ab initio calculations on indole–water, 1-methylindole–water and indole–(water)2 Chemical Physics Letters. 331: 253-261. DOI: 10.1016/S0009-2614(00)01168-4 |
0.423 |
|
| 2000 |
Mourik TV, Price SL, Clary DC. Ab initio calculations on indole-water, 1-methylindole-water and indole- (water)2 Chemical Physics Letters. 331: 253-261. DOI: 10.1016/S0009-2614(00)01168-4 |
0.548 |
|
| 1999 |
Medhi C, Mitchell JB, Price SL, Tabor AB. Electrostatic factors in DNA intercalation. Biopolymers. 52: 84-93. PMID 10898854 DOI: 10.1002/1097-0282(1999)52:2<84::Aid-Bip2>3.0.Co;2-S |
0.315 |
|
| 1999 |
Tsui HHY, Price SL. A non-empirical method of determining atom-atom repulsion parameters: Application to the crystal structure prediction of an oxyboryl derivative Crystengcomm. 1: 24-32. DOI: 10.1039/A907564J |
0.517 |
|
| 1999 |
Nobeli I, Price SL. A Non-Empirical Intermolecular Potential for Oxalic Acid Crystal Structures The Journal of Physical Chemistry A. 103: 6448-6457. DOI: 10.1021/Jp9910643 |
0.46 |
|
| 1999 |
van Mourik T, Price SL, Clary DC. Ab Initio Calculations on Uracil−Water The Journal of Physical Chemistry A. 103: 1611-1618. DOI: 10.1021/Jp983337K |
0.568 |
|
| 1999 |
Potter BS, Palmer RA, Withnall R, Chowdhry BZ, Price SL. Aza analogues of nucleic acid bases: Experimental determination and computational prediction of the crystal structure of anhydrous 5-azauracil Journal of Molecular Structure. 485: 349-361. DOI: 10.1016/S0022-2860(98)00849-7 |
0.536 |
|
| 1998 |
NOBELI I, PRICE SL, WHEATLEY RJ. Use of molecular overlap to predict intermolecular repulsion in N ··· H—O hydrogen bonds Molecular Physics. 95: 525-537. DOI: 10.1080/00268979809483187 |
0.674 |
|
| 1998 |
Aakeröy CB, Nieuwenhuyzen M, Price SL. Three polymorphs of 2-amino-5-nitropyrimidine: Experimental structures and theoretical predictions Journal of the American Chemical Society. 120: 8986-8993. DOI: 10.1021/Ja981122I |
0.527 |
|
| 1998 |
Mooij WTM, van Eijck BP, Price SL, Verwer P, Kroon J. Crystal structure predictions for acetic acid Journal of Computational Chemistry. 19: 459-474. DOI: 10.1002/(Sici)1096-987X(199803)19:4<459::Aid-Jcc6>3.0.Co;2-R |
0.521 |
|
| 1997 |
Apaya RP, Bondí M, Price SL. The orientation of N-H...O=C and N-H...N hydrogen bonds in biological systems: how good is a point charge as a model for a hydrogen bonding atom? Journal of Computer-Aided Molecular Design. 11: 479-90. PMID 9385551 DOI: 10.1023/A:1007923124523 |
0.384 |
|
| 1997 |
Price SL, Wibley KS. Predictions of Crystal Packings for Uracil, 6-Azauracil, and Allopurinol: The Interplay between Hydrogen Bonding and Close Packing The Journal of Physical Chemistry A. 101: 2198-2206. DOI: 10.1021/Jp9629811 |
0.556 |
|
| 1997 |
Nobeli I, Yeoh S, Price S, Taylor R. On the hydrogen bonding abilities of phenols and anisoles Chemical Physics Letters. 280: 196-202. DOI: 10.1016/S0009-2614(97)01117-2 |
0.397 |
|
| 1997 |
Coombes DS, Nagi GK, Price SL. On the lack of hydrogen bonds in the crystal structure of alloxan Chemical Physics Letters. 265: 532-537. DOI: 10.1016/S0009-2614(96)01475-3 |
0.536 |
|
| 1997 |
Nobeli I, Price SL, Lommerse JPM, Taylor R. Hydrogen bonding properties of oxygen and nitrogen acceptors in aromatic heterocycles Journal of Computational Chemistry. 18: 2060-2074. DOI: 10.1002/(Sici)1096-987X(199712)18:16<2060::Aid-Jcc10>3.0.Co;2-S |
0.41 |
|
| 1997 |
Lommerse JPM, Price SL, Taylor R. Hydrogen bonding of carbonyl, ether, and ester oxygen atoms with alkanol hydroxyl groups Journal of Computational Chemistry. 18: 757-774. DOI: 10.1002/(Sici)1096-987X(19970430)18:6<757::Aid-Jcc3>3.0.Co;2-R |
0.373 |
|
| 1996 |
Frau J, Price SL. On the electrostatic and steric similarity of lactam compounds and the natural substrate for bacterial cell-wall biosynthesis. Journal of Computer-Aided Molecular Design. 10: 107-22. PMID 8741015 DOI: 10.1007/Bf00402819 |
0.302 |
|
| 1996 |
Price SL. Anisotropic atom-atom potentials Philosophical Magazine B. 73: 95-106. DOI: 10.1080/13642819608239115 |
0.361 |
|
| 1996 |
Camus S, Harris KDM, Price SL. A Computational Investigation of the Dynamics of Urea Molecules in Solids Molecular Simulation. 18: 303-323. DOI: 10.1080/08927029608024126 |
0.432 |
|
| 1996 |
Price SL. Applications of realistic electrostatic modelling to molecules in complexes, solids and proteins Journal of the Chemical Society, Faraday Transactions. 92: 2997. DOI: 10.1039/Ft9969202997 |
0.462 |
|
| 1996 |
Coombes DS, Price SL, Willock DJ, Leslie M. Role of Electrostatic Interactions in Determining the Crystal Structures of Polar Organic Molecules. A Distributed Multipole Study The Journal of Physical Chemistry. 100: 7352-7360. DOI: 10.1021/Jp960333B |
0.513 |
|
| 1996 |
Frau J, Price SL. Possible binding orientations ofβ-lactams withinStaphylococcus aureus POβ-lactamase suggest factors involved inβ-lactamase resistance Theoretica Chimica Acta. 95: 151-163. DOI: 10.1007/Bf02335462 |
0.303 |
|
| 1995 |
van der Wenden EM, Price SL, Apaya RP, IJzerman AP, Soudijn W. Relative binding orientations of adenosine A1 receptor ligands--a test case for Distributed Multipole Analysis in medicinal chemistry. Journal of Computer-Aided Molecular Design. 9: 44-54. PMID 7751869 DOI: 10.1007/Bf00117277 |
0.314 |
|
| 1995 |
Apaya RP, Lucchese B, Price SL, Vinter JG. The matching of electrostatic extrema: a useful method in drug design? A study of phosphodiesterase III inhibitors. Journal of Computer-Aided Molecular Design. 9: 33-43. PMID 7751868 DOI: 10.1007/Bf00117276 |
0.366 |
|
| 1995 |
Flanagan K, Walshaw J, Price SL, Goodfellow JM. Solvent interactions with pi ring systems in proteins. Protein Engineering. 8: 109-16. PMID 7630880 DOI: 10.1093/Protein/8.2.109 |
0.385 |
|
| 1995 |
Mitchell JBO, Thornton JM, Price SL. Modelling the interactions of protein side-chains Molecular Engineering. 5: 89-105. DOI: 10.1007/978-94-011-0497-5_11 |
0.552 |
|
| 1995 |
Willock DJ, Price SL, Leslie M, Catlow CRA. The Relaxation Of Molecular Crystal Structures Using A Distributed Multipole Electrostatic Model Journal of Computational Chemistry. 16: 628-647. DOI: 10.1002/Jcc.540160511 |
0.519 |
|
| 1994 |
Mitchell JB, Nandi CL, McDonald IK, Thornton JM, Price SL. Amino/aromatic interactions in proteins: is the evidence stacked against hydrogen bonding? Journal of Molecular Biology. 239: 315-31. PMID 8196060 DOI: 10.1006/Jmbi.1994.1370 |
0.54 |
|
| 1994 |
MacLean EJ, Harris KDM, Price SL. Structural and dynamic properties of hydrogen bonding in a tetrahedral arrangement of methanol molecules. A theoretical investigation Chemical Physics Letters. 225: 273-279. DOI: 10.1016/0009-2614(94)00623-7 |
0.415 |
|
| 1993 |
Thornton JM, Macarthur MW, Mcdonald IK, Jones DT, Mitchell JBO, Nandi CL, Price SL, Zvelebil MJJM. Protein Structures and Complexes: What they Reveal about the Interactions that Stabilize them Philosophical Transactions of the Royal Society A. 345: 113-129. DOI: 10.1098/Rsta.1993.0123 |
0.554 |
|
| 1993 |
Willock DJ, Leslie M, Price SL, Catlow CRA. The need for realistic electrostatic models to predict the crystal structures of N.L.O. molecules Molecular Crystals and Liquid Crystals. 235: 499-506. DOI: 10.1080/10587259308055195 |
0.474 |
|
| 1993 |
Price SL, Lo Celso F, Treichel JA, Goodfellow JM, Umrania Y. What base pairings can occur in DNA? A distributed multipole study of the electrostatic interactions between normal and alkylated nucleic acid bases Journal of the Chemical Society, Faraday Transactions. 89: 3407-3417. DOI: 10.1039/Ft9938903407 |
0.421 |
|
| 1993 |
Mitchell JBO, Nandi CL, Thornton JM, Price SL, Singh J, Snarey M. A comparison of three theoretical approaches to the study of side-chain interactions in proteins Journal of the Chemical Society, Faraday Transactions. 89: 2619. DOI: 10.1039/Ft9938902619 |
0.54 |
|
| 1993 |
Mitchell JBO, Nandi CL, Ali S, McDonald IK, Thornton JM, Price SL, Singh J. Amino/aromatic interactions Nature. 366: 413-413. DOI: 10.1038/366413A0 |
0.436 |
|
| 1992 |
Mitchell JB, Thornton JM, Singh J, Price SL. Towards an understanding of the arginine-aspartate interaction. Journal of Molecular Biology. 226: 251-62. PMID 1619654 DOI: 10.1016/0022-2836(92)90137-9 |
0.567 |
|
| 1992 |
Price SL, Stone AJ. Electrostatic models for polypeptides: Can we assume transferability? Journal of the Chemical Society, Faraday Transactions. 88: 1755-1763. DOI: 10.1039/Ft9928801755 |
0.613 |
|
| 1992 |
Price SL, Andrews JS, Murray CW, Amos RD. The effect of basis set and electron correlation on the predicted electrostatic interactions of peptides Journal of the American Chemical Society. 114: 8268-8276. DOI: 10.1021/Ja00047A043 |
0.32 |
|
| 1991 |
Price SL, Richards NG. On the representation of electrostatic fields around ab initio charge distributions. Journal of Computer-Aided Molecular Design. 5: 41-54. PMID 2072124 DOI: 10.1007/Bf00173469 |
0.316 |
|
| 1991 |
Mitchell JBO, Price SL. On the relative strengths of amide...amide and amide...water hydrogen bonds Chemical Physics Letters. 180: 517-523. DOI: 10.1016/0009-2614(91)85003-F |
0.354 |
|
| 1991 |
Price SL, Faerman CH, Murray CW. Toward accurate transferable electrostatic models for polypeptides: A distributed multipole study of blocked amino acid residue charge distributions Journal of Computational Chemistry. 12: 1187-1197. DOI: 10.1002/Jcc.540121005 |
0.307 |
|
| 1990 |
Wheatley RJ, Price SL. A systematic intermolecular potential method applied to chlorine Molecular Physics. 71: 1381-1404. DOI: 10.1080/00268979000102551 |
0.648 |
|
| 1990 |
Wheatley RJ, Price SL. An overlap model for estimating the anisotropy of repulsion Molecular Physics. 69: 507-533. DOI: 10.1080/00268979000100371 |
0.66 |
|
| 1990 |
Mitchell JBO, Price SL. The nature of the N ? H?O?C hydrogen bond: An intermolecular perturbation theory study of the formamide/formaldehyde complex Journal of Computational Chemistry. 11: 1217-1233. DOI: 10.1002/Jcc.540111014 |
0.407 |
|
| 1988 |
Price SL. Is the Isotropic Atom-Atom Model Potential Adequate? Molecular Simulation. 1: 135-156. DOI: 10.1080/08927028808080938 |
0.384 |
|
| 1988 |
Yashonath S, Price SL, McDonald IR. A six-site anisotropic atom-atom potential model for the condensed phases of benzene Molecular Physics. 64: 361-376. DOI: 10.1080/00268978800100273 |
0.401 |
|
| 1988 |
Stone AJ, Price SL. Some new ideas in the theory of intermolecular forces: anisotropic atom-atom potentials The Journal of Physical Chemistry. 92: 3325-3335. DOI: 10.1021/J100323A006 |
0.564 |
|
| 1987 |
Price SL. The structure of the homonuclear diatomic solids revisited: A distorted atom approach to the intermolecular potential Molecular Physics. 62: 45-63. DOI: 10.1080/00268978700102051 |
0.52 |
|
| 1987 |
Price SL, Stone AJ. The electrostatic interactions in van der Waals complexes involving aromatic molecules The Journal of Chemical Physics. 86: 2859-2868. DOI: 10.1063/1.452037 |
0.645 |
|
| 1986 |
Price SL. Model anisotropic intermolecular potentials for saturated hydrocarbons Acta Crystallographica Section B. 42: 388-401. DOI: 10.1107/S0108768186098051 |
0.48 |
|
| 1985 |
Heinet V, Price SL. The origin of the incommensurate phase III of biphenyl Journal of Physics C: Solid State Physics. 18: 5259-5278. DOI: 10.1088/0022-3719/18/27/013 |
0.421 |
|
| 1985 |
Price SL. A distributed multipole analysis of the charge densities of some aromatic hydrocarbons Chemical Physics Letters. 114: 359-364. DOI: 10.1016/0009-2614(85)85099-5 |
0.365 |
|
| 1984 |
Price SL, Stone AJ. A new scheme for modeling intermolecular forces in crystal structures: a six-site transferable potential scheme for the azabenzene molecules Acta Crystallographica Section a Foundations of Crystallography. 40: C111-C111. DOI: 10.1107/S0108767384096598 |
0.562 |
|
| 1984 |
Price SL, Stone AJ, Alderton M. Explicit formulae for the electrostatic energy, forces and torques between a pair of molecules of arbitrary symmetry Molecular Physics. 52: 987-1001. DOI: 10.1080/00268978400101721 |
0.585 |
|
| 1984 |
Price SL, Stone AJ. A six-site intermolecular potential scheme for the azabenzene molecules, derived by crystal structure analysis Molecular Physics. 51: 569-583. DOI: 10.1080/00268978400100401 |
0.68 |
|
| 1983 |
Price SL, Stone AJ. A distributed multipole analysis of the charge densities of the azabenzene molecules Chemical Physics Letters. 98: 419-423. DOI: 10.1016/0009-2614(83)80079-7 |
0.555 |
|
| 1982 |
Burdett JK, Price SL. Application of Woodward-Hoffmann ideas to solid-state polymorphic phase transitions with specific reference to polymerization of S2N2 and the black phosphorus to A 7 (arsenic) structural transformation Physical Review B. 25: 5778-5789. DOI: 10.1103/Physrevb.25.5778 |
0.344 |
|
| 1982 |
Price SL, Stone AJ. The anisotropy of the C12-C12 pair potential as shown by the crystal structure evidence for intermolecular bonding or lone pair effects? Molecular Physics. 47: 1457-1470. DOI: 10.1080/00268978200101092 |
0.666 |
|
| 1982 |
Burdett JK, Price GD, Price SL. Role of the crystal-field theory in determining the structures of spinels Journal of the American Chemical Society. 104: 92-95. DOI: 10.1021/Ja00365A019 |
0.388 |
|
| 1982 |
Burdett JK, Price SL. An interpretation of structural sorting diagrams for AB type compounds using molecular orbital ideas Journal of Physics and Chemistry of Solids. 43: 521-531. DOI: 10.1016/0038-1098(82)90166-1 |
0.381 |
|
| 1982 |
BURDETT JK, PRICE GD, PRICE SL. ChemInform Abstract: ROLE OF THE CRYSTAL-FIELD THEORY IN DETERMINING THE STRUCTURES OF SPINELS Chemischer Informationsdienst. 13. DOI: 10.1002/Chin.198215007 |
0.388 |
|
| 1981 |
Burdett JK, Price SL, Price GD. The factors influencing solid state structure - A modern Mendeleyevian answer Solid State Communications. 40: 923-926. DOI: 10.1016/0038-1098(81)90099-5 |
0.338 |
|
| 1980 |
Price SL, Stone AJ. Evaluation of anisotropic model intermolecular pair potentials using an ab initio SCF-CI surface Molecular Physics. 40: 805-822. DOI: 10.1080/00268978000101901 |
0.59 |
|
| 1980 |
Smith E, Tildesley DJ, Tindell AR, Price SL. On the inversion of thermophysical properties generated from anisotropic potential energy functions Chemical Physics Letters. 74: 193-195. DOI: 10.1016/0009-2614(80)85042-1 |
0.306 |
|
| 1979 |
Price SL, Stone AJ. Correction for basis superposition error in correlated wavefunctions Chemical Physics Letters. 65: 127-131. DOI: 10.1016/0009-2614(79)80141-4 |
0.562 |
|
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