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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

Année:

2019

Langue:

english

Fichier:

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

Année:

1998

Langue:

english

Fichier:

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:

Année:

2008

Langue:

english

Fichier:

PDF, 17.38 MB

english, 2008

4

Hirshfeld surface analysis

Spackman, Mark A., Jayatilaka, Dylan

Journal:

Année:

2009

Langue:

english

Fichier:

PDF, 2.75 MB

english, 2009

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

Année:

2019

Fichier:

PDF, 5.77 MB

2019

6

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

Année:

2019

Langue:

english

Fichier:

PDF, 1.81 MB

english, 2019

7

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:

Année:

2002

Langue:

english

Fichier:

PDF, 1.83 MB

english, 2002

8

Visualisation and characterisation of voids in crystalline materials

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

Journal:

Année:

2011

Langue:

english

Fichier:

PDF, 1.25 MB

english, 2011

9

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

Année:

2013

Langue:

english

Fichier:

PDF, 330 KB

english, 2013

10

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

Année:

2001

Langue:

english

Fichier:

PDF, 146 KB

english, 2001

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

Année:

2009

Langue:

english

Fichier:

PDF, 1.10 MB

english, 2009

12

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:

Année:

2009

Langue:

english

Fichier:

PDF, 1.69 MB

english, 2009

13

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

Année:

2006

Langue:

english

Fichier:

PDF, 521 KB

english, 2006

14

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

Année:

2014

Langue:

english

Fichier:

PDF, 88 KB

english, 2014

15

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

Année:

2018

Langue:

english

Fichier:

PDF, 552 KB

english, 2018

16

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

Année:

2018

Langue:

english

Fichier:

PDF, 162 KB

english, 2018

17

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

Année:

2018

Langue:

english

Fichier:

PDF, 941 KB

english, 2018

18

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

Année:

2020

Fichier:

PDF, 631 KB

2020

19

Potential derived charges using a geodesic point selection scheme

Spackman, Mark A.

Journal:

Journal of Computational Chemistry

Année:

1996

Langue:

english

Fichier:

PDF, 1.35 MB

english, 1996

20

Molecular surfaces from the promolecule: A comparison with Hartree–Fock ab initio electron density surfaces

Anthony S. Mitchell, Mark A. Spackman

Journal:

Journal of Computational Chemistry

Année:

2000

Langue:

english

Fichier:

PDF, 453 KB

english, 2000

21

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

Hans-Beat Bürgi, Silvia C. Capelli, Andrés E. Goeta, Judith A. K. Howard, Mark A. Spackman, Dmitrii S. Yufit

Journal:

Chemistry - A European Journal

Année:

2002

Langue:

english

Fichier:

PDF, 238 KB

english, 2002

22

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

Année:

2007

Langue:

german

Fichier:

PDF, 348 KB

german, 2007

23

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

Mark A. Spackman

Journal:

Angewandte Chemie International Edition

Année:

2007

Langue:

english

Fichier:

PDF, 725 KB

english, 2007

24

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

Année:

2007

Langue:

english

Fichier:

PDF, 1.43 MB

english, 2007

25

ChemInform Abstract: Synthesis, Crystal Structure, Atomic Hirshfeld Surfaces, and Physical Properties of Hexagonal CeMnNi4.

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

Journal:

Année:

2010

Langue:

english

Fichier:

PDF, 16 KB

english, 2010

26

Dipole Moment Enhancement in Molecular Crystals from X-ray Diffraction Data

Mark A. Spackman, Parthapratim Munshi, Birger Dittrich

Journal:

Année:

2007

Langue:

english

Fichier:

PDF, 229 KB

english, 2007

27

Electric field-derived point charges to mimic the electrostatics in molecular crystals

Andrew E. Whitten, Joshua J. McKinnon, Mark A. Spackman

Journal:

Journal of Computational Chemistry

Année:

2006

Langue:

english

Fichier:

PDF, 144 KB

english, 2006

28

Physical and crystallographic characterisation of the mGlu5 antagonist MTEP and its monohydrochloride

Matthew J. McIldowie, Michael N. Gandy, Brian W. Skelton, Jonathan M. Brotchie, George A. Koutsantonis, Mark A. Spackman, Matthew J. Piggott

Journal:

Journal of Pharmaceutical Sciences

Année:

2010

Langue:

english

Fichier:

PDF, 389 KB

english, 2010

29

The use of the promolecular charge density to approximate the penetration contribution to intermolecular electrostatic energies

Mark A. Spackman

Journal:

Chemical Physics Letters

Année:

2006

Langue:

english

Fichier:

PDF, 162 KB

english, 2006

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

Année:

2007

Langue:

english

Fichier:

PDF, 204 KB

english, 2007

31

Preface

Mark Spackman, Arun Bansil

Journal:

Journal of Physics and Chemistry of Solids

Année:

2004

Langue:

english

Fichier:

PDF, 278 KB

english, 2004

32

Ab initio SCF and MP2 calculations of the frequency dependence of the polarizability of cyclohexane

Mark A. Spackman

Journal:

Chemical Physics Letters

Année:

1989

Langue:

english

Fichier:

PDF, 535 KB

english, 1989

33

A novel definition of a molecule in a crystal

Mark A. Spackman, Patrick G. Byrom

Journal:

Chemical Physics Letters

Année:

1997

Langue:

english

Fichier:

PDF, 519 KB

english, 1997

34

Hydrogen bond energetics from topological analysis of experimental electron densities: Recognising the importance of the promolecule

Mark A Spackman

Journal:

Chemical Physics Letters

Année:

1999

Langue:

english

Fichier:

PDF, 110 KB

english, 1999

35

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)

Année:

2000

Langue:

english

Fichier:

PDF, 107 KB

english, 2000

36

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

Année:

1991

Langue:

english

Fichier:

PDF, 1.22 MB

english, 1991

37

Time-dependent Hartree–Fock second-order molecular properties with a moderately sized basis set. I. The frequency dependence of the dipole polarizability

Spackman, Mark A.

Journal:

The Journal of Chemical Physics

Année:

1991

Langue:

english

Fichier:

PDF, 878 KB

english, 1991

38

Accurate prediction of static dipole polarizabilities with moderately sized basis sets

Spackman, Mark A.

Journal:

Journal of Physical Chemistry

Année:

1989

Langue:

english

Fichier:

PDF, 1.40 MB

english, 1989

39

Visualising intermolecular interactions in crystals: naphthalene vs. terephthalic acid

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

Journal:

Chemical Communications

Année:

1998

Langue:

english

Fichier:

PDF, 209 KB

english, 1998

40

Crystal packing in the 2-R,4-oxo-[1,3-a/b]-naphthodioxanes – Hirshfeld surface analysis and melting point correlation

Grabowsky, Simon, Dean, Pamela M., Skelton, Brian W., Sobolev, Alexandre N., Spackman, Mark A., White, Allan H.

Journal:

Année:

2012

Langue:

english

Fichier:

PDF, 2.02 MB

english, 2012

41

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:

Année:

2012

Langue:

english

Fichier:

PDF, 703 KB

english, 2012

42

Effects of Weak Intermolecular Interactions on the Molecular Isomerism of Tricobalt Metal Chains

Poulsen, Rasmus D., Overgaard, Jacob, Schulman, Alexander, Østergaard, Christina, Murillo, Carlos A., Spackman, Mark A., Iversen, Bo B.

Journal:

Journal of the American Chemical Society

Année:

2009

Langue:

english

Fichier:

PDF, 3.43 MB

english, 2009

43

Variable temperature Hirshfeld surface analysis of interdigitated calix[6]arene bearing O-alkyl C18 linear chains

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

Journal:

Année:

2007

Langue:

english

Fichier:

PDF, 552 KB

english, 2007

44

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

Année:

2012

Langue:

english

Fichier:

PDF, 1.99 MB

english, 2012

45

Molecular dynamics simulations of structure and dynamics of organic molecular crystals

Nemkevich, Alexandra, Bürgi, Hans-Beat, Spackman, Mark A., Corry, Ben

Journal:

Physical Chemistry Chemical Physics

Année:

2010

Langue:

english

Fichier:

PDF, 2.53 MB

english, 2010

46

Atom–atom potentials via electron gas theory

Spackman, Mark A.

Journal:

The Journal of Chemical Physics

Année:

1986

Langue:

english

Fichier:

PDF, 798 KB

english, 1986

47

Comparison of Polymorphic Molecular Crystal Structures through Hirshfeld Surface Analysis

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

Journal:

Crystal Growth & Design

Année:

2007

Langue:

english

Fichier:

PDF, 861 KB

english, 2007

48

Solvent inclusion in the structural voids of form II carbamazepine: single-crystal X-ray diffraction, NMR spectroscopy and Hirshfeld surface analysis

Fabbiani, Francesca P. A., Byrne, Lindsay T., McKinnon, Joshua J., Spackman, Mark A.

Journal:

Année:

2007

Langue:

english

Fichier:

PDF, 412 KB

english, 2007

49

Towards quantitative analysis of intermolecular interactions with Hirshfeld surfaces

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

Journal:

Chemical Communications

Année:

2007

Langue:

english

Fichier:

PDF, 479 KB

english, 2007

50

Analysis of the compression of molecular crystal structures using Hirshfeld surfaces

Wood, Peter A., McKinnon, Joshua J., Parsons, Simon, Pidcock, Elna, Spackman, Mark A.

Journal:

Année:

2008

Langue:

english

Fichier:

PDF, 15.30 MB

english, 2008