Lista de obras - Mark A Spackman - Dominio Público Uruguay

Accurate Lattice Energies for Molecular Crystals from Experimental Crystal Structures

artículo científico publicado en 2018

Accurate and Efficient Model Energies for Exploring Intermolecular Interactions in Molecular Crystals

artículo científico publicado en 2014

Anisotropic displacement parameters for H atoms using an ONIOM approach

artículo científico publicado en 2006

Application of Atomic Hirshfeld Surface Analysis to Intermetallic Systems: Is Mn in Cubic CeMnNi4 a Thermoelectric Rattler atom?

artículo científico publicado en 2012

Azulene revisited: solid-state structure, invariom modeling and lattice-energy minimization of a classical example of disorder

artículo científico publicado en 2018

Bond length and local energy density property connections for non-transition-metal oxide-bonded interactions

artículo científico publicado en 2006

Bonded radii and the contraction of the electron density of the oxygen atom by bonded interactions

artículo científico publicado en 2013

Can the interaction density be measured? The example of the non-standard amino acid sarcosine.

artículo científico publicado en 2007

Charge density analysis of two polymorphs of antimony(iii) oxide

scientific article published on 24 November 2003

Combined structure-factor phase measurement and theoretical calculations for mapping of chemical bonds in GaN

artículo científico publicado en 2010

Comment onOn the calculation of the electrostatic potential, electric field and electric field gradient from the aspherical pseudoatom modelby Volkov, King, Coppens & Farrugia (2006)

scientific article published on 15 February 2007

Computational study of methyl group dynamics in the hydroquinoneclathrate of acetonitrile

article

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

scientific article published on 01 January 2007

Crystal structure and chemical bonding of the intermetallic Zintl phase Yb11AlSb9.

artículo científico publicado en 2012

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

artículo científico publicado en 2017

Dipole and quadrupole moments of molecules in crystals: a novel approach based on integration over Hirshfeld surfaces

artículo científico publicado en 2006

Dipole moment enhancement in molecular crystals from X-ray diffraction data

artículo científico publicado en 2007

Effective molecular polarizabilities and crystal refractive indices estimated from x-ray diffraction data

artículo científico publicado en 2006

Effects of weak intermolecular interactions on the molecular isomerism of tricobalt metal chains

artículo científico publicado en 2009

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

artículo científico publicado en 2006

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.

artículo científico publicado en 2002

Energy frameworks and a topological analysis of the supramolecular features in in situ cryocrystallized liquids: tuning the weak interaction landscape via fluorination

artículo científico publicado en 2016

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

artículo científico publicado en 2015

Estimated H-atom anisotropic displacement parameters: a comparison between different methods and with neutron diffraction results

artículo científico publicado en 2008

Hirshfeld atom refinement for modelling strong hydrogen bonds

scientific article published on 30 August 2014

Host perturbation in a β-hydroquinone clathrate studied by combined X-ray/neutron charge-density analysis: implications for molecular inclusion in supramolecular entities.

artículo científico publicado en 2014

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

article published in 1999

Influence of intermolecular interactions on multipole-refined electron densities

artículo científico publicado en 1999

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

artículo científico publicado en 2011

Intermolecular interactions in molecular crystals: what's in a name?

artículo científico publicado en 2017

Introduction and validation of an invariom database for amino-acid, peptide and protein molecules.

artículo científico publicado en 2006

Invariom-model refinement of L-valinol

artículo científico publicado en 2006

Invarioms for improved absolute structure determination of light-atom crystal structures

artículo científico publicado en 2006

Investigation of an Unusual Crystal Habit of Hydrochlorothiazide Reveals Large Polar Enantiopure Domains and a Possible Crystal Nucleation Mechanism

artículo científico publicado en 2019

Magnetically recoverable Fe3O4@Au-coated nanoscale catalysts for the A3-coupling reaction.

artículo científico publicado en 2017

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

scientific article published on 21 February 2019

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

artículo científico publicado en 2011

Molecular dynamics simulations of structure and dynamics of organic molecular crystals

artículo científico publicado en 2010

Molecules in crystals

Novel tools for visualizing and exploring intermolecular interactions in molecular crystals

artículo científico publicado en 2004

Phase Measurement for Accurate Mapping of Chemical Bonds in Acentric Space Groups

artículo científico publicado en 2005

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

artículo científico publicado en 2010

Properties of atoms under pressure: bonded interactions of the atoms in three perovskites.

artículo científico publicado en 2012

Quantifying Mechanical Properties of Molecular Crystals: A Critical Overview of Experimental Elastic Tensors

artículo científico publicado en 2021

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

artículo científico publicado en 2006

Redetermination, invariom-model and multipole refinement ofL-ornithine hydrochloride

article

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

artículo científico publicado en 2009

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

artículo científico publicado en 2019

Robert Farrell Stewart (1936-2015).

artículo científico publicado en 2016

Si-O bonded interactions in silicate crystals and molecules: a comparison.

artículo científico publicado en 2006

Simulations of guest transport in clathrates of Dianin's compound and hydroquinone

artículo científico publicado en 2013

Structural Collapse of the Hydroquinone-Formic Acid Clathrate: A Pressure-Medium-Dependent Phase Transition

artículo científico publicado en 2016

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

scientific article published on 02 December 2011

Synthesis, crystal structure, atomic Hirshfeld surfaces, and physical properties of hexagonal CeMnNi4.

artículo científico publicado en 2010

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

artículo científico publicado en 2011

The Elusive Structural Origin of Plastic Bending in Dimethyl Sulfone Crystals with Quasi-isotropic Crystal Packing.

artículo científico publicado en 2017

Theoretical electron density distributions for Fe- and Cu-sulfide earth materials: a connection between bond length, bond critical point properties, local energy densities, and bonded interactions

artículo científico publicado en 2007

Towards quantitative analysis of intermolecular interactions with Hirshfeld surfaces

artículo científico publicado en 2007

Visualizing lithium-ion migration pathways in battery materials

artículo científico publicado en 2013

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

scientific article published on 01 February 2016

Lista de obras de Mark A Spackman

Accurate Lattice Energies for Molecular Crystals from Experimental Crystal Structures

Accurate and Efficient Model Energies for Exploring Intermolecular Interactions in Molecular Crystals

Anisotropic displacement parameters for H atoms using an ONIOM approach

Application of Atomic Hirshfeld Surface Analysis to Intermetallic Systems: Is Mn in Cubic CeMnNi4 a Thermoelectric Rattler atom?

Azulene revisited: solid-state structure, invariom modeling and lattice-energy minimization of a classical example of disorder

Bond length and local energy density property connections for non-transition-metal oxide-bonded interactions

Bonded radii and the contraction of the electron density of the oxygen atom by bonded interactions

Can the interaction density be measured? The example of the non-standard amino acid sarcosine.

Charge density analysis of two polymorphs of antimony(iii) oxide

Combined structure-factor phase measurement and theoretical calculations for mapping of chemical bonds in GaN

Comment onOn the calculation of the electrostatic potential, electric field and electric field gradient from the aspherical pseudoatom modelby Volkov, King, Coppens & Farrugia (2006)

Computational study of methyl group dynamics in the hydroquinoneclathrate of acetonitrile

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

Crystal structure and chemical bonding of the intermetallic Zintl phase Yb11AlSb9.

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

Dipole and quadrupole moments of molecules in crystals: a novel approach based on integration over Hirshfeld surfaces

Dipole moment enhancement in molecular crystals from X-ray diffraction data

Effective molecular polarizabilities and crystal refractive indices estimated from x-ray diffraction data

Effects of weak intermolecular interactions on the molecular isomerism of tricobalt metal chains

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

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.

Energy frameworks and a topological analysis of the supramolecular features in in situ cryocrystallized liquids: tuning the weak interaction landscape via fluorination

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

Estimated H-atom anisotropic displacement parameters: a comparison between different methods and with neutron diffraction results

Hirshfeld atom refinement for modelling strong hydrogen bonds

Host perturbation in a β-hydroquinone clathrate studied by combined X-ray/neutron charge-density analysis: implications for molecular inclusion in supramolecular entities.

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

Influence of intermolecular interactions on multipole-refined electron densities

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

Intermolecular interactions in molecular crystals: what's in a name?

Introduction and validation of an invariom database for amino-acid, peptide and protein molecules.

Invariom-model refinement of L-valinol

Invarioms for improved absolute structure determination of light-atom crystal structures

Investigation of an Unusual Crystal Habit of Hydrochlorothiazide Reveals Large Polar Enantiopure Domains and a Possible Crystal Nucleation Mechanism

Magnetically recoverable Fe3O4@Au-coated nanoscale catalysts for the A3-coupling reaction.

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

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

Molecular dynamics simulations of structure and dynamics of organic molecular crystals

Molecules in crystals

Novel tools for visualizing and exploring intermolecular interactions in molecular crystals

Phase Measurement for Accurate Mapping of Chemical Bonds in Acentric Space Groups

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

Properties of atoms under pressure: bonded interactions of the atoms in three perovskites.

Quantifying Mechanical Properties of Molecular Crystals: A Critical Overview of Experimental Elastic Tensors

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

Redetermination, invariom-model and multipole refinement ofL-ornithine hydrochloride

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

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

Robert Farrell Stewart (1936-2015).

Si-O bonded interactions in silicate crystals and molecules: a comparison.

Simulations of guest transport in clathrates of Dianin's compound and hydroquinone

Structural Collapse of the Hydroquinone-Formic Acid Clathrate: A Pressure-Medium-Dependent Phase Transition

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

Synthesis, crystal structure, atomic Hirshfeld surfaces, and physical properties of hexagonal CeMnNi4.

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

The Elusive Structural Origin of Plastic Bending in Dimethyl Sulfone Crystals with Quasi-isotropic Crystal Packing.

Theoretical electron density distributions for Fe- and Cu-sulfide earth materials: a connection between bond length, bond critical point properties, local energy densities, and bonded interactions

Towards quantitative analysis of intermolecular interactions with Hirshfeld surfaces

Visualizing lithium-ion migration pathways in battery materials

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