| Year |
Citation |
Score |
| 2023 |
Spackman PR, Spackman MA, Gale JD. A transferable quantum mechanical energy model for intermolecular interactions using a single empirical parameter. Iucrj. 10: 754-765. PMID 37903099 DOI: 10.1107/S2052252523008941 |
0.433 |
|
| 2022 |
Grabowsky S, Spackman MA. Structure correlation and dynamics in crystals - a tribute to Hans-Beat Bürgi. Acta Crystallographica Section B, Structural Science, Crystal Engineering and Materials. 78: 281-282. PMID 35695098 DOI: 10.1107/S2052520622005248 |
0.453 |
|
| 2022 |
Loedolff MJ, Fuller RO, Nealon GL, Saunders M, Spackman MA, Koutsantonis GA. Solution-phase decomposition of ferrocene into wüstite-iron oxide core-shell nanoparticles. Dalton Transactions (Cambridge, England : 2003). PMID 34994360 DOI: 10.1039/d1dt03222d |
0.249 |
|
| 2021 |
Karothu DP, Halabi JM, Ahmed E, Ferreira R, Spackman PR, Spackman MA, Naumov P. Global Analysis of the Mechanical Properties of Organic Crystals. Angewandte Chemie (International Ed. in English). PMID 34845806 DOI: 10.1002/anie.202113988 |
0.421 |
|
| 2021 |
Spackman PR, Grosjean A, Thomas SP, Karothu DP, Naumov P, Spackman MA. Quantifying Mechanical Properties of Molecular Crystals: A Critical Overview of Experimental Elastic Tensors. Angewandte Chemie (International Ed. in English). PMID 34664351 DOI: 10.1002/anie.202110716 |
0.759 |
|
| 2021 |
Spackman PR, Turner MJ, McKinnon JJ, Wolff SK, Grimwood DJ, Jayatilaka D, Spackman MA. : a program for Hirshfeld surface analysis, visualization and quantitative analysis of molecular crystals. Journal of Applied Crystallography. 54: 1006-1011. PMID 34188619 DOI: 10.1107/S1600576721002910 |
0.412 |
|
| 2019 |
Spackman PR, Yu LJ, Morton CJ, Parker MW, Bond CS, Spackman MA, Jayatilaka D, Thomas SP. Bridging crystal engineering and drug discovery by utilizing intermolecular interactions and molecular shapes in crystals. Angewandte Chemie (International Ed. in English). PMID 31385643 DOI: 10.1002/Anie.201906602 |
0.759 |
|
| 2019 |
Thomas SP, Grosjean A, Flematti GR, Karton A, Sobolev AN, Edwards AJ, Piltz RO, Iversen BB, Koutsantonis GA, Spackman MA. Investigation of an unusual crystal habit of hydrochlorothiazide reveals large polar enantiopure domains and a possible crystal nucleation mechanism. Angewandte Chemie (International Ed. in English). PMID 31136063 DOI: 10.1002/anie.201905085 |
0.784 |
|
| 2019 |
Shi MW, Thomas SP, Hathwar VR, Edwards AJ, Piltz RO, Jayatilaka D, Koutsantonis GA, Overgaard J, Nishibori E, Iversen BB, Spackman MA. Measurement of Electric Fields Experienced by Urea Guest Molecules in the 18-Crown-6:Urea (1:5) Host-Guest Complex: An Experimental Reference Point for Electric-Field-Assisted Catalysis. Journal of the American Chemical Society. PMID 30761898 DOI: 10.1021/jacs.8b12927 |
0.762 |
|
| 2019 |
Fugel M, Malaspina LA, Pal R, Thomas SP, Shi MW, Spackman MA, Sugimoto K, Grabowsky S. Revisiting a historic concept using quantum crystallography: Are phosphate, sulfate and perchlorate anions hypervalent? Chemistry (Weinheim An Der Bergstrasse, Germany). PMID 30759315 DOI: 10.1002/chem.201806247 |
0.715 |
|
| 2018 |
Thomas SP, Spackman PR, Jayatilaka D, Spackman MA. Accurate Lattice Energies for Molecular Crystals from Experimental Crystal Structures. Journal of Chemical Theory and Computation. PMID 29406748 DOI: 10.1021/acs.jctc.7b01200 |
0.773 |
|
| 2017 |
Mackenzie CF, Spackman PR, Jayatilaka D, Spackman MA. CrystalExplorer model energies and energy frameworks: extension to metal coordination compounds, organic salts, solvates and open-shell systems. Iucrj. 4: 575-587. PMID 28932404 DOI: 10.1107/S205225251700848X |
0.496 |
|
| 2017 |
Edwards AJ, Mackenzie CF, Spackman PR, Jayatilaka D, Spackman MA. Intermolecular interactions in molecular crystals: what's in a name? Faraday Discussions. PMID 28721418 DOI: 10.1039/c7fd00072c |
0.569 |
|
| 2017 |
Thomas SP, Shi MW, Koutsantonis GA, Jayatilaka D, Edwards AJ, Spackman MA. The Elusive Structural Origin of Plastic Bending in Dimethyl Sulfone Crystals with Quasi-isotropic Crystal Packing. Angewandte Chemie (International Ed. in English). PMID 28470995 DOI: 10.1002/anie.201701972 |
0.783 |
|
| 2017 |
Munshi AM, Shi M, Thomas SP, Saunders M, Spackman MA, Iyer KS, Smith NM. Magnetically recoverable Fe3O4@Au-coated nanoscale catalysts for the A(3)-coupling reaction. Dalton Transactions (Cambridge, England : 2003). PMID 28350409 DOI: 10.1039/C7Dt00058H |
0.66 |
|
| 2016 |
Dey D, Bhandary S, Thomas SP, Spackman MA, Chopra D. Energy frameworks and a topological analysis of the supramolecular features in in situ cryocrystallized liquids: tuning the weak interaction landscape via fluorination. Physical Chemistry Chemical Physics : Pccp. PMID 27841399 DOI: 10.1039/C6Cp05917A |
0.737 |
|
| 2016 |
Spackman MA. Robert Farrell Stewart (1936-2015). Acta Crystallographica. Section a, Foundations and Advances. 72: 507-9. PMID 27357853 DOI: 10.1107/S2053273316008020 |
0.184 |
|
| 2016 |
Eikeland E, Thomsen MK, Madsen SR, Overgaard J, Spackman MA, Iversen BB. Structural Collapse of the Hydroquinone-Formic Acid Clathrate: A Pressure-Medium-Dependent Phase Transition. Chemistry (Weinheim An Der Bergstrasse, Germany). 22: 4061-9. PMID 26879515 DOI: 10.1002/chem.201504908 |
0.572 |
|
| 2015 |
Dey D, Thomas SP, Spackman MA, Chopra D. 'Quasi-isostructural polymorphism' in molecular crystals: inputs from interaction hierarchy and energy frameworks. Chemical Communications (Cambridge, England). PMID 26693707 DOI: 10.1039/C5Cc09741J |
0.757 |
|
| 2015 |
Turner MJ, Thomas SP, Shi MW, Jayatilaka D, Spackman MA. Energy frameworks: insights into interaction anisotropy and the mechanical properties of molecular crystals. Chemical Communications (Cambridge, England). 51: 3735-8. PMID 25525647 DOI: 10.1039/c4cc09074h |
0.768 |
|
| 2014 |
Turner MJ, Grabowsky S, Jayatilaka D, Spackman MA. Accurate and Efficient Model Energies for Exploring Intermolecular Interactions in Molecular Crystals. The Journal of Physical Chemistry Letters. 5: 4249-55. PMID 26273970 DOI: 10.1021/jz502271c |
0.452 |
|
| 2014 |
Woi?ska M, Jayatilaka D, Spackman MA, Edwards AJ, Dominiak PM, Wo?niak K, Nishibori E, Sugimoto K, Grabowsky S. Hirshfeld atom refinement for modelling strong hydrogen bonds. Acta Crystallographica. Section a, Foundations and Advances. 70: 483-98. PMID 25176996 DOI: 10.1107/S2053273314012443 |
0.312 |
|
| 2014 |
Clausen HF, Jørgensen MR, Cenedese S, Schmøkel MS, Christensen M, Chen YS, Koutsantonis G, Overgaard J, Spackman MA, Iversen BB. Host perturbation in a β-hydroquinone clathrate studied by combined X-ray/neutron charge-density analysis: implications for molecular inclusion in supramolecular entities. Chemistry (Weinheim An Der Bergstrasse, Germany). 20: 8089-98. PMID 24828367 DOI: 10.1002/chem.201400129 |
0.649 |
|
| 2013 |
Filsø MØ, Turner MJ, Gibbs GV, Adams S, Spackman MA, Iversen BB. Visualizing lithium-ion migration pathways in battery materials. Chemistry (Weinheim An Der Bergstrasse, Germany). 19: 15535-44. PMID 24123661 DOI: 10.1002/chem.201301504 |
0.566 |
|
| 2013 |
Gibbs GV, Ross NL, Cox DF, Rosso KM, Iversen BB, Spackman MA. Bonded radii and the contraction of the electron density of the oxygen atom by bonded interactions. The Journal of Physical Chemistry. A. 117: 1632-40. PMID 23317288 DOI: 10.1021/Jp310462G |
0.585 |
|
| 2013 |
Nemkevich A, Spackman MA, Corry B. Simulations of guest transport in clathrates of Dianin's compound and hydroquinone. Chemistry (Weinheim An Der Bergstrasse, Germany). 19: 2676-84. PMID 23297109 DOI: 10.1002/Chem.201202035 |
0.298 |
|
| 2012 |
Kastbjerg S, Uvarov CA, Kauzlarich SM, Chen YS, Nishibori E, Spackman MA, Iversen BB. Crystal structure and chemical bonding of the intermetallic Zintl phase Yb11AlSb9. Dalton Transactions (Cambridge, England : 2003). 41: 10347-53. PMID 22810652 DOI: 10.1039/C2Dt30278K |
0.626 |
|
| 2012 |
Jørgensen MR, Skovsen I, Clausen HF, Mi JL, Christensen M, Nishibori E, Spackman MA, Iversen BB. Application of atomic Hirshfeld surface analysis to intermetallic systems: is Mn in cubic CeMnNi4 a thermoelectric rattler atom? Inorganic Chemistry. 51: 1916-24. PMID 22264092 DOI: 10.1021/ic202231k |
0.531 |
|
| 2012 |
Nemkevich A, Corry B, Spackman MA. Computational study of methyl group dynamics in the hydroquinone clathrate of acetonitrile. Physical Chemistry Chemical Physics : Pccp. 14: 1570-2. PMID 22190227 DOI: 10.1039/C2Cp23384C |
0.298 |
|
| 2012 |
Lemmerer A, Bernstein J, Spackman MA. Supramolecular polymorphism of the 1:1 molecular salt (adamantane-1-carboxylate-3,5,7-tricarboxylic acid)·(hexamethylenetetraminium). A "failed" crystal engineering attempt. Chemical Communications (Cambridge, England). 48: 1883-5. PMID 22134131 DOI: 10.1039/C1Cc15849J |
0.403 |
|
| 2011 |
Nemkevich A, Spackman MA, Corry B. Mechanism of concerted hydrogen bond reorientation in clathrates of Dianin's compound and hydroquinone. Journal of the American Chemical Society. 133: 18880-8. PMID 21988055 DOI: 10.1021/Ja206962F |
0.323 |
|
| 2011 |
Clausen HF, Chen YS, Jayatilaka D, Overgaard J, Koutsantonis GA, Spackman MA, Iversen BB. Intermolecular interactions and electrostatic properties of the β-hydroquinone apohost: Implications for supramolecular chemistry Journal of Physical Chemistry A. 115: 12962-12972. PMID 21809888 DOI: 10.1021/jp2041789 |
0.679 |
|
| 2011 |
Lee JJ, Fuller RO, Sobolev AN, Clausen HF, Overgaard J, Koutsantonis GA, Iversen BB, Spackman MA. Temperature-dependent crystal structure of the isopropanol clathrate of Dianin's compound. Chemical Communications (Cambridge, England). 47: 2029-31. PMID 21212883 DOI: 10.1039/c0cc04418k |
0.657 |
|
| 2011 |
Skovsen I, Christensen M, Clausen HF, Overgaard J, Stiewe C, Desgupta T, Mueller E, Spackman MA, Iversen BB. Synthesis, crystal structure, atomic Hirshfeld surfaces, and physical properties of hexagonal CeMnNi4. Inorganic Chemistry. 49: 9343-9. PMID 20845926 DOI: 10.1021/ic100990a |
0.628 |
|
| 2010 |
Nemkevich A, Bürgi HB, Spackman MA, Corry B. Molecular dynamics simulations of structure and dynamics of organic molecular crystals. Physical Chemistry Chemical Physics : Pccp. 12: 14916-29. PMID 20944862 DOI: 10.1039/C0Cp01409E |
0.44 |
|
| 2010 |
McIldowie MJ, Gandy MN, Skelton BW, Brotchie JM, Koutsantonis GA, Spackman MA, Piggott MJ. Physical and crystallographic characterisation of the mGlu5 antagonist MTEP and its monohydrochloride. Journal of Pharmaceutical Sciences. 99: 234-45. PMID 19499574 DOI: 10.1002/jps.21823 |
0.44 |
|
| 2009 |
Jayatilaka D, Munshi P, Turner MJ, Howard JA, Spackman MA. Refractive indices for molecular crystals from the response of X-ray constrained Hartree-Fock wavefunctions. Physical Chemistry Chemical Physics : Pccp. 11: 7209-18. PMID 19672531 DOI: 10.1039/b906072c |
0.535 |
|
| 2009 |
Poulsen RD, Overgaard J, Schulman A, Østergaard C, Murillo CA, Spackman MA, Iversen BB. Effects of weak intermolecular interactions on the molecular isomerism of tricobalt metal chains. Journal of the American Chemical Society. 131: 7580-91. PMID 19438202 DOI: 10.1021/Ja8091032 |
0.68 |
|
| 2008 |
Munshi P, Madsen AØ, Spackman MA, Larsen S, Destro R. Estimated H-atom anisotropic displacement parameters: a comparison between different methods and with neutron diffraction results. Acta Crystallographica. Section a, Foundations of Crystallography. 64: 465-75. PMID 18560163 DOI: 10.1107/S010876730801341X |
0.352 |
|
| 2008 |
Spackman MA, Munshi P, Dittrich B. Dipole moment enhancement in molecular crystals from X-ray diffraction data. Chemphyschem : a European Journal of Chemical Physics and Physical Chemistry. 8: 2051-63. PMID 17676648 DOI: 10.1002/cphc.200700339 |
0.507 |
|
| 2007 |
McKinnon JJ, Jayatilaka D, Spackman MA. Towards quantitative analysis of intermolecular interactions with Hirshfeld surfaces. Chemical Communications (Cambridge, England). 3814-6. PMID 18217656 |
0.304 |
|
| 2007 |
Makha M, McKinnon JJ, Sobolev AN, Spackman MA, Raston CL. Controlling the confinement and alignment of fullerene C(70) in para-substituted calix[5]arenes. Chemistry (Weinheim An Der Bergstrasse, Germany). 13: 3907-12. PMID 17323388 DOI: 10.1002/chem.200601188 |
0.25 |
|
| 2007 |
Spackman MA. Comment on On the calculation of the electrostatic potential, electric field and electric field gradient from the aspherical pseudoatom model by Volkov, King, Coppens & Farrugia (2006). Acta Crystallographica. Section a, Foundations of Crystallography. 63: 198-200; author repl. PMID 17301481 DOI: 10.1107/S0108767307001298 |
0.261 |
|
| 2007 |
Whitten AE, Jayatilaka D, Spackman MA. Effective molecular polarizabilities and crystal refractive indices estimated from x-ray diffraction data. The Journal of Chemical Physics. 125: 174505. PMID 17100452 DOI: 10.1063/1.2364897 |
0.425 |
|
| 2006 |
Dittrich B, Munshi P, Spackman MA. Invariom-model refinement of L-valinol. Acta Crystallographica. Section C, Crystal Structure Communications. 62: o633-5. PMID 17088630 DOI: 10.1107/S0108270106037358 |
0.404 |
|
| 2006 |
Whitten AE, Spackman MA. Anisotropic displacement parameters for H atoms using an ONIOM approach. Acta Crystallographica. Section B, Structural Science. 62: 875-88. PMID 16983168 DOI: 10.1107/S0108768106020787 |
0.471 |
|
| 2006 |
Whitten AE, Turner P, Klooster WT, Piltz RO, Spackman MA. Reassessment of large dipole moment enhancements in crystals: a detailed experimental and theoretical charge density analysis of 2-methyl-4-nitroaniline. The Journal of Physical Chemistry. A. 110: 8763-76. PMID 16836439 DOI: 10.1021/jp061830n |
0.512 |
|
| 2006 |
Whitten AE, McKinnon JJ, Spackman MA. Electric field-derived point charges to mimic the electrostatics in molecular crystals. Journal of Computational Chemistry. 27: 1063-70. PMID 16685714 DOI: 10.1002/jcc.20419 |
0.429 |
|
| 2006 |
Whitten AE, Radford CJ, McKinnon JJ, Spackman MA. Dipole and quadrupole moments of molecules in crystals: a novel approach based on integration over Hirshfeld surfaces. The Journal of Chemical Physics. 124: 74106. PMID 16497029 DOI: 10.1063/1.2173990 |
0.448 |
|
| 2004 |
McKinnon JJ, Spackman MA, Mitchell AS. Novel tools for visualizing and exploring intermolecular interactions in molecular crystals. Acta Crystallographica. Section B, Structural Science. 60: 627-68. PMID 15534375 DOI: 10.1107/S0108768104020300 |
0.461 |
|
| 2004 |
Whitten AE, Dittrich B, Spackman MA, Turner P, Brown TC. Charge density analysis of two polymorphs of antimony(III) oxide. Dalton Transactions (Cambridge, England : 2003). 23-9. PMID 15356737 DOI: 10.1039/b312550e |
0.243 |
|
| 2002 |
Bürgi HB, Capelli SC, Goeta AE, Howard JA, Spackman MA, Yufit DS. Electron distribution and molecular motion in crystalline benzene: an accurate experimental study combining CCD X-ray data on C6H6 with multitemperature neutron-diffraction results on C6D6. Chemistry (Weinheim An Der Bergstrasse, Germany). 8: 3512-21. PMID 12203331 DOI: 10.1002/1521-3765(20020802)8:15<3512::AID-CHEM3512>3.0.CO;2-Z |
0.438 |
|
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