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1

Revisiting a historic concept using quantum crystallography: Are phosphate, sulfate and perchlorate anions hypervalent?

Fugel, Malte, Malaspina, Lorraine A., Pal, Rumpa, Thomas, Sajesh P., Shi, Ming W., Spackman, Mark A., Sugimoto, Kunihisa, Grabowsky, Simon

Journal:

Chemistry - A European Journal

Year:

2019

Language:

english

File:

PDF, 2.28 MB

english, 2019

2

Hirshfeld Surfaces: A New Tool for Visualising and Exploring Molecular Crystals

Joshua J. McKinnon, Anthony S. Mitchell, Mark A. Spackman

Journal:

Chemistry - A European Journal

Year:

1998

Language:

english

File:

PDF, 197 KB

english, 1998

3

Electrostatic potentials mapped on Hirshfeld surfaces provide direct insight into intermolecular interactions in crystals

Spackman, Mark A., McKinnon, Joshua J., Jayatilaka, Dylan

Journal:

Year:

2008

Language:

english

File:

PDF, 17.38 MB

english, 2008

4

Revisiting a Historical Concept by Using Quantum Crystallography: Are Phosphate, Sulfate and Perchlorate Anions Hypervalent?

Fugel, Malte, Malaspina, Lorraine A., Pal, Rumpa, Thomas, Sajesh P., Shi, Ming W., Spackman, Mark A., Sugimoto, Kunihisa, Grabowsky, Simon

Journal:

Chemistry - A European Journal

Year:

2019

File:

PDF, 5.77 MB

2019

5

Revisiting a Historical Concept by Using Quantum Crystallography: Are Phosphate, Sulfate and Perchlorate Anions Hypervalent?

Fugel, Malte, Malaspina, Lorraine A., Pal, Rumpa, Thomas, Sajesh P., Shi, Ming W., Spackman, Mark A., Sugimoto, Kunihisa, Grabowsky, Simon

Journal:

Chemistry - A European Journal

Year:

2019

Language:

english

File:

PDF, 1.81 MB

english, 2019

6

Hirshfeld surface analysis

Spackman, Mark A., Jayatilaka, Dylan

Journal:

Year:

2009

Language:

english

File:

PDF, 2.75 MB

english, 2009

7

Biologic Characterization of H4, H6, and H9 Type Low Pathogenicity Avian Influenza Viruses from Wild Birds in Chickens and Turkeys

Antonio C. Morales, Jr., Deborah A. Hilt, Susan M. Williams, Mary J. Pantin-Jackwood, David L. Suarez, Erica Spackman, David E. Stallknecht and Mark W. Jackwood

Journal:

Year:

2009

Language:

english

File:

PDF, 1.69 MB

english, 2009

8

The Effect of Biologic and Targeted Synthetic Drugs on Work- and Productivity-related Outcomes for Patients with Psoriatic Arthritis: A Systematic Review

Iragorri, Nicolas, Hofmeister, Mark, Spackman, Eldon, Hazlewood, Glen S.

Journal:

The Journal of Rheumatology

Year:

2018

Language:

english

File:

PDF, 162 KB

english, 2018

9

Fingerprinting intermolecular interactions in molecular crystalsBased on the presentation given at CrystEngComm Discussion, 29th June–1st July 2002, Bristol, UK.

Spackman, Mark A., McKinnon, Joshua J.

Journal:

Year:

2002

Language:

english

File:

PDF, 1.83 MB

english, 2002

10

Bonded Radii and the Contraction of the Electron Density of the Oxygen Atom by Bonded Interactions

Gibbs, Gerald V., Ross, Nancy L., Cox, David F., Rosso, Kevin M., Iversen, Bo B., Spackman, Mark A.

Journal:

Journal of Physical Chemistry A

Year:

2013

Language:

english

File:

PDF, 330 KB

english, 2013

11

Refractive indices for molecular crystals from the response of X-ray constrained Hartree–Fock wavefunctions

Jayatilaka, Dylan, Munshi, Parthapratim, Turner, Michael J., Howard, Judith A. K., Spackman, Mark A.

Journal:

Physical Chemistry Chemical Physics

Year:

2009

Language:

english

File:

PDF, 1.10 MB

english, 2009

12

Tetraiodoallene, I2C=C=CI2 – the missing link between I2C=CI2 and I2C=C=C=CI2 – and the oxidation product, 2,2-diiodoacrylicacid, I2C=CH(CO2H)

Bruce, Michael I., Head, Nicholas J., Skelton, Brian W., Spackman, Mark A., White, Allan H.

Journal:

Australian Journal of Chemistry

Year:

2018

Language:

english

File:

PDF, 552 KB

english, 2018

13

Single-Crystal High-Pressure X-ray Diffraction Study of Host Structure Compression in Clathrates of Dianinâs Compound

Eikeland, Espen Z., Borup, Mette, Thomsen, Maja K., Roelsgaard, Martin, Overgaard, Jacob, Spackman, Mark A., Iversen, Bo B.

Journal:

Crystal Growth & Design

Year:

2020

File:

PDF, 631 KB

2020

14

Visualisation and characterisation of voids in crystalline materials

Turner, Michael J., McKinnon, Joshua J., Jayatilaka, Dylan, Spackman, Mark A.

Journal:

Year:

2011

Language:

english

File:

PDF, 1.25 MB

english, 2011

15

Basis set choice and basis set superposition error (BSSE) in periodic Hartree–Fock calculations on molecular crystals

Spackman, Mark A., Mitchell, Anthony S.

Journal:

Physical Chemistry Chemical Physics

Year:

2001

Language:

english

File:

PDF, 146 KB

english, 2001

16

Reassessment of Large Dipole Moment Enhancements in Crystals: A Detailed Experimental and Theoretical Charge Density Analysis of 2-Methyl-4-nitroaniline

Whitten, Andrew E., Turner, Peter, Klooster, Wim T., Piltz, Ross O., Spackman, Mark A.

Journal:

Journal of Physical Chemistry A

Year:

2006

Language:

english

File:

PDF, 521 KB

english, 2006

17

Cost-effectiveness analysis of preoperative transfusion in patients with sickle cell disease using evidence from the TAPS trial

Spackman, Eldon, Sculpher, Mark, Howard, Jo, Malfroy, Moira, Llewelyn, Charlotte, Choo, Louise, Hodge, Renate, Johnson, Tony, Rees, David C., Fijnvandraat, Karin, Kirby-Allen, Melanie, Davies, Sally,

Journal:

European Journal of Haematology

Year:

2014

Language:

english

File:

PDF, 88 KB

english, 2014

18

Palliative care in the home: a scoping review of study quality, primary outcomes, and thematic component analysis

Hofmeister, Mark, Memedovich, Ally, Dowsett, Laura E., Sevick, Laura, McCarron, Tamara, Spackman, Eldon, Stafinski, Tania, Menon, Devidas, Noseworthy, Tom, Clement, Fiona

Journal:

BMC Palliative Care

Year:

2018

Language:

english

File:

PDF, 941 KB

english, 2018

19

Towards quantitative analysis of intermolecular interactions with Hirshfeld surfaces

McKinnon, Joshua J., Jayatilaka, Dylan, Spackman, Mark A.

Journal:

Chemical Communications

Year:

2007

Language:

english

File:

PDF, 479 KB

english, 2007

20

Supramolecular polymorphism of the 1 : 1 molecular salt (adamantane-1-carboxylate-3,5,7-tricarboxylic acid)·(hexamethylenetetraminium). A “failed” crystal engineering attempt

Lemmerer, Andreas, Bernstein, Joel, Spackman, Mark A.

Journal:

Chemical Communications

Year:

2012

Language:

english

File:

PDF, 1.99 MB

english, 2012

21

Comparing entire crystal structures: structural genetic fingerprinting

Parkin, Andrew, Barr, Gordon, Dong, Wei, Gilmore, Christopher J., Jayatilaka, Dylan, McKinnon, Joshua J., Spackman, Mark A., Wilson, Chick C.

Journal:

Year:

2007

Language:

english

File:

PDF, 693 KB

english, 2007

22

Application of Atomic Hirshfeld Surface Analysis to Intermetallic Systems: Is Mn in Cubic CeMnNi 4 a Thermoelectric Rattler atom?

Jørgensen, Mads R. V., Skovsen, Iben, Clausen, Henrik F., Mi, Jian-Li, Christensen, Mogens, Nishibori, Eiji, Spackman, Mark A., Iversen, Bo B.

Journal:

Inorganic Chemistry

Year:

2012

Language:

english

File:

PDF, 2.81 MB

english, 2012

23

Mechanism of Concerted Hydrogen Bond Reorientation in Clathrates of Dianin’s Compound and Hydroquinone

Nemkevich, Alexandra, Spackman, Mark A., Corry, Ben

Journal:

Journal of the American Chemical Society

Year:

2011

Language:

english

File:

PDF, 4.25 MB

english, 2011

24

Energy frameworks: insights into interaction anisotropy and the mechanical properties of molecular crystals

Turner, Michael J., Thomas, Sajesh P., Shi, Ming W., Jayatilaka, Dylan, Spackman, Mark A.

Journal:

Chemical Communications

Year:

2015

Language:

english

File:

PDF, 1.74 MB

english, 2015

25

Facile Synthesis of Pentamethylcyclopentadienyl Ruthenium Half-Sandwich Complexes by Naphthalene Displacement

Stone, Jeremy, Jago, David, Sobolev, Alexandre, Spackman, Mark, Koutsantonis, George

Journal:

Australian Journal of Chemistry

Year:

2018

Language:

english

File:

PDF, 547 KB

english, 2018

26

Molecules in crystals

Spackman, Mark A

Journal:

Physica Scripta

Year:

2013

Language:

english

File:

PDF, 2.61 MB

english, 2013

27

Accurate Lattice Energies for Molecular Crystals from Experimental Crystal Structures

Thomas, Sajesh P., Spackman, Peter Robert, Jayatilaka, Dylan, Spackman, Mark A.

Journal:

Journal of Chemical Theory and Computation

Year:

2018

Language:

english

File:

PDF, 2.42 MB

english, 2018

28

Direct Evidence of Cation Disorder in Thermoelectric Lead Chalcogenides PbTe and PbS

Kastbjerg, Sofie, Bindzus, Niels, Søndergaard, Martin, Johnsen, Simon, Lock, Nina, Christensen, Mogens, Takata, Masaki, Spackman, Mark A., Brummerstedt Iversen, Bo

Journal:

Advanced Functional Materials

Year:

2013

Language:

english

File:

PDF, 1.52 MB

english, 2013

29

Controlling the Confinement and Alignment of Fullerene C70 in para-Substituted Calix[5]arenes

Mohamed Makha, Joshua J. McKinnon, Alexandre N. Sobolev, Mark A. Spackman, Colin L. Raston

Journal:

Chemistry - A European Journal

Year:

2007

Language:

english

File:

PDF, 1.43 MB

english, 2007

30

The use of dipole lattice sums to estimate electric fields and dipole moment enhancement in molecular crystals

Mark A. Spackman, Parthapratim Munshi, Dylan Jayatilaka

Journal:

Chemical Physics Letters

Year:

2007

Language:

english

File:

PDF, 204 KB

english, 2007

31

Contracted basis sets for electrical property calculations derived from Second-order Møller–Plesset theory atomic natural orbitals

Anthony J. Russell, Mark A. Spackman

Journal:

Theoretical Chemistry Accounts: Theory, Computation, and Modeling (Theoretica Chimica Acta)

Year:

2000

Language:

english

File:

PDF, 107 KB

english, 2000

32

Time-dependent Hartree–Fock second-order molecular properties with a moderately sized basis set. II. Dispersion coefficients

Spackman, Mark A.

Journal:

The Journal of Chemical Physics

Year:

1991

Language:

english

File:

PDF, 1.22 MB

english, 1991

33

Comparison of Polymorphic Molecular Crystal Structures through Hirshfeld Surface Analysis

McKinnon, Joshua J., Fabbiani, Francesca P. A., Spackman, Mark A.

Journal:

Crystal Growth & Design

Year:

2007

Language:

english

File:

PDF, 861 KB

english, 2007

34

Temperature-dependent crystal structure of the isopropanol clathrate of Dianin's compound

Lee, Jackson J., Fuller, Rebecca O., Sobolev, Alexandre N., Clausen, Henrik F., Overgaard, Jacob, Koutsantonis, George A., Iversen, Bo B., Spackman, Mark A.

Journal:

Chemical Communications

Year:

2011

Language:

english

File:

PDF, 2.19 MB

english, 2011

35

A simple quantitative model of hydrogen bonding

Spackman, Mark A.

Journal:

The Journal of Chemical Physics

Year:

1986

Language:

english

File:

PDF, 1.23 MB

english, 1986

36

CrystalExplorer model energies and energy frameworks: extension to metal coordination compounds, organic salts, solvates and open-shell systems

Mackenzie, Campbell F., Spackman, Peter R., Jayatilaka, Dylan, Spackman, Mark A.

Journal:

Year:

2017

Language:

english

File:

PDF, 1.73 MB

english, 2017

37

Bridging crystal engineering and drug discovery by utilizing intermolecular interactions and molecular shapes in crystals

Spackman, Peter R, Yu, Li-Juan, Morton, Craig J., Parker, Michael W., Bond, Charles S., Spackman, Mark A., Jayatilaka, Dylan, Thomas, Sajesh Pynadath

Journal:

Angewandte Chemie International Edition

Year:

2019

Language:

english

File:

PDF, 1.27 MB

english, 2019

38

Accurate prediction of static dipole polarizabilities with moderately sized basis sets

Spackman, Mark A.

Journal:

Journal of Physical Chemistry

Year:

1989

Language:

english

File:

PDF, 1.40 MB

english, 1989

39

Chapter 6. Charge densities from X-ray diffraction data

Spackman, Mark A., Brown, Anthony S.

Journal:

Annual Reports Section "C" (Physical Chemistry)

Year:

1994

Language:

english

File:

PDF, 2.91 MB

english, 1994

40

Molecular Imprisonment: Host Response to Guest Location, Orientation, and Dynamics in Clathrates of Dianin’s Compound

Lee, Jackson J., Sobolev, Alexandre N., Turner, Michael J., Fuller, Rebecca O., Iversen, Bo B., Koutsantonis, George A., Spackman, Mark A.

Journal:

Crystal Growth & Design

Year:

2014

Language:

english

File:

PDF, 2.03 MB

english, 2014

41

Quasi-isostructural polymorphism’ in molecular crystals:Inputs from interaction hierarchy and energy frameworks

Chopra, Deepak, Dey, Dhananjay, Thomas, Sajesh P, Spackman, Mark A.

Journal:

Chemical Communications

Year:

2015

Language:

english

File:

PDF, 1.61 MB

english, 2015

42

Robert Farrell Stewart (1936–2015)

Spackman, Mark A.

Journal:

Acta Crystallographica Section A Foundations and Advances

Year:

2016

Language:

english

File:

PDF, 158 KB

english, 2016

43

The Quantum Theory of Atoms in Molecules. From Solid State to DNA and Drug Design. Herausgegeben von Chérif F. Matta und Russell J. Boyd.

Mark A. Spackman

Journal:

Angewandte Chemie

Year:

2007

Language:

german

File:

PDF, 348 KB

german, 2007

44

Supramolecular interactions between hexabromoethane and cyclopentadienyl ruthenium bromides: Halogen bonding or electrostatic organisation?

Fuller, Rebecca O., Griffith, Christopher S., Koutsantonis, George A., Lapere, Kim M., Skelton, Brian W., Spackman, Mark A., White, Allan H., Wild, Duncan A.

Journal:

Year:

2012

Language:

english

File:

PDF, 703 KB

english, 2012

45

Synthesis, Crystal Structure, Atomic Hirshfeld Surfaces, and Physical Properties of Hexagonal CeMnNi 4

Skovsen, Iben, Christensen, Mogens, Clausen, Henrik Fanø, Overgaard, Jacob, Stiewe, Christian, Desgupta, Titas, Mueller, Eckhard, Spackman, Mark A., Iversen, Bo B.

Journal:

Inorganic Chemistry

Year:

2010

Language:

english

File:

PDF, 3.05 MB

english, 2010

46

An ab initio study of vibrational corrections to the electrical properties of ethylene

Russell, Anthony J., Spackman, Mark A.

Journal:

Molecular Physics

Year:

2000

Language:

english

File:

PDF, 396 KB

english, 2000

47

Intermolecular Interactions and Electrostatic Properties of the β-Hydroquinone Apohost: Implications for Supramolecular Chemistry

Clausen, Henrik F., Chen, Yu-Sheng, Jayatilaka, Dylan, Overgaard, Jacob, Koutsantonis, George A., Spackman, Mark A., Iversen, Bo B.

Journal:

Journal of Physical Chemistry A

Year:

2011

Language:

english

File:

PDF, 5.61 MB

english, 2011

48

Simulations of Guest Transport in Clathrates of Dianin’s Compound and Hydroquinone

Nemkevich, Alexandra, Spackman, Mark A., Corry, Ben

Journal:

Chemistry - A European Journal

Year:

2013

Language:

english

File:

PDF, 2.83 MB

english, 2013

49

FDHALO17: Intermolecular interactions in molecular crystals: What's in a name?

Edwards, Alison Jeanine, Mackenzie, Campbell, Spackman, Peter, Jayatilaka, Dylan, Spackman, Mark A.

Journal:

Faraday Discussions

Year:

2017

Language:

english

File:

PDF, 2.08 MB

english, 2017

50

Investigation of an unusual crystal habit of hydrochlorothiazide reveals large polar enantiopure domains and a possible crystal nucleation mechanism

Thomas, Sajesh P, Grosjean, Arnaud, Flematti, Gavin R, Karton, Amir, Sobolev, Alexandre N, Edwards, Alison J, Piltz, Ross O, Iversen, Bo B, Koutsantonis, George A, Spackman, Mark Arthur

Journal:

Angewandte Chemie

Year:

2019

Language:

english

File:

PDF, 8.38 MB

english, 2019

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