List of works - Carole A. Morrison

A Computational and Experimental Approach Linking Disorder, High-Pressure Behavior, and Mechanical Properties in UiO Frameworks

scientific article

A Simple Primary Amide for the Selective Recovery of Gold from Secondary Resources

scientific article

A new high pressure phase of sodium formate dihydrate; an experimental and computational study

scientific article published on 03 April 2007

A new polymorph of N,N'-dimethylurea characterized by X-ray diffraction and first-principles lattice dynamics calculations.

scientific article published in May 2009

A symmetric hydrogen bond revisited: potassium hydrogen maleate by variable temperature, variable pressure neutron diffraction and plane-wave DFT methods

Anion Receptor Design: Exploiting Outer-Sphere Coordination Chemistry To Obtain High Selectivity for Chloridometalates over Chloride

scientific article published on 26 August 2015

Anisotropic lattice softening near the structural phase transition in the thermosalient crystal 1,2,4,5-tetrabromobenzene.

scientific article published on 14 March 2018

Assessing the performance of density functional theory in optimizing molecular crystal structure parameters

scientific article

C70Oxides and Ozonides and the Mechanism of Ozonolysis on the Fullerene Surface. A Theoretical Study

scientific article published on 01 September 2009

Carbon dioxide binary crystals via the thermal decomposition of RDX at high pressure.

scientific article published on 4 May 2017

Cold ablation driven by localized forces in alkali halides

scientific article

Determination of the experimental equilibrium structure of solid nitromethane using path-integral molecular dynamics simulations

scientific article published in March 2010

Determining the strengths of hydrogen bonds in solid-state ammonia and urea: insight from periodic DFT calculations

scientific article

Dihydrogen Bonds in Solid BH3NH3

scientific article published on 01 September 2004

EPR/ENDOR and Computational Study of Outer Sphere Interactions in Copper Complexes of Phenolic Oximes

scientific article published on 19 August 2015

Early Events in the Nonadiabatic Relaxation Dynamics of 4-(N,N-Dimethylamino)benzonitrile

scientific article published on March 2015

Effect of pressure on the crystal structure of L-serine-I and the crystal structure of L-serine-II at 5.4 GPa.

scientific article published on 19 January 2005

Elucidating the Breathing of the Metal–Organic Framework MIL-53(Sc) with ab Initio Molecular Dynamics Simulations and in Situ X-ray Powder Diffraction Experiments

scientific article published on 18 June 2013

Extending lead-free hybrid photovoltaic materials to new structures: thiazolium, aminothiazolium and imidazolium iodobismuthates

scientific article published on 01 May 2018

Femtosecond Dynamics of the Ring Closing Process of Diarylethene: A Case Study of Electrocyclic Reactions in Photochromic Single Crystals

scientific article published on 22 September 2011

First principles static and dynamic calculations for the transition metal hydride series MH4L3 (M = Fe, Ru and Os; L = NH3, PH3 and PF3)

scientific article published on 01 March 2015

Heavier alkali metal complexes of 2-phenylamidopyridine: an X-ray crystallographic and theoretical study of a structurally diverse series of crown ether adducts

scientific article

Highly asymmetric coordination in alkenes: gas-phase structures of trans-1,2-dichloro-1,2-disilylethene and 1-bromo-1-silylethene

scientific article published in October 2003

Hybrid QM/QM Simulations of Excited-State Intramolecular Proton Transfer in the Molecular Crystal 7-(2-Pyridyl)-indole

scientific article published on February 2013

Hybrid QM/QM simulations of photochemical reactions in the molecular crystal N-salicylidene-2-chloroaniline

scientific article published on 21 May 2013

Inter- versus Intramolecular Structural Manipulation of a Dichromium(II) Pacman Complex through Pressure Variation.

scientific article

Interpreting Molecular Crystal Disorder in Plumbocene, Pb(C5H5)2: Insight from Theory

scientific article published on 01 June 2002

Investigating anharmonicity using molecular dynamics calculations: the TM hydride series (PH(3))(3)MH(4), (M = Os, Ru and Fe).

scientific article

Liquid Methanol from DFT and DFT/MM Molecular Dynamics Simulations

scientific article published on 30 October 2012

Modifying the Fullerene Surface Using Endohedral Noble Gas Atoms: Density Functional Theory Based Molecular Dynamics Study of C70O3 ⬇️

scientific article published on March 26, 2012

Molecular structures of M(Bu(t))3 (M = Al, Ga, In) using gas-phase electron diffraction and ab initio calculations: experimental and computational evidence for charge-transfer processes leading to photodissociation

scientific article published in January 2008

Outer-Sphere Coordination Chemistry: Amido-Ammonium Ligands as Highly Selective Tetrachloridozinc(II)ate Extractants

scientific article published on 19 November 2012

Preparation and properties of gallaborane, GaBH(6): structure of the gaseous molecule H(2)Ga(mu-H)(2)BH(2) as determined by vibrational, electron diffraction, and ab initio studies, and structure of the crystalline solid at 110 K as determined by X-

scientific article published in July 2001

Proton Chelating Ligands Drive Improved Chemical Separations for Rhodium

scientific article published on 17 June 2019

Ring-Closing Reaction in Diarylethene Captured by Femtosecond Electron Crystallography

scientific article published on 31 October 2013

Simulating Proton Transport through a Simplified Model for Trans-Membrane Proteins

scientific article published on 01 May 2010

Spontaneous Generation of Stable Pnictinyl Radicals from “Jack-in-the-Box” Dipnictines: A Solid-State, Gas-Phase, and Theoretical Investigation of the Origins of Steric Stabilization1

scientific article published on 01 September 2001

Tantalum Recycling by Solvent Extraction: Chloride Is Better than Fluoride

scientific article published in 2020

Temperature- and pressure-induced proton transfer in the 1:1 adduct formed between squaric acid and 4,4'-bipyridine

scientific article published in March 2009

The Phonon Spectrum of Phase-I Ammonia: Reassignment of Lattice Mode Symmetries from Combined Molecular and Lattice Dynamics Calculations

article

The effect of high pressure on MOF-5: guest-induced modification of pore size and content at high pressure

scientific article published in November 2011

Three-dimensional protonic conductivity in porous organic cage solids

scientific article published on 13 September 2016

Toward understanding mobile proton behavior from first principles calculation: the short hydrogen bond in crystalline urea-phosphoric acid

scientific article

Towards understanding the catalytic properties of lead-based ballistic modifiers in double base propellants

scientific article published on 04 November 2020

Tuneable separation of gold by selective precipitation using a simple and recyclable diamide

scientific article published in 2021

Understanding the adsorption process in ZIF-8 using high pressure crystallography and computational modelling.

scientific article published on 12 April 2018

Using molecular-dynamics simulations to understand and improve the treatment of anharmonic vibrations. I. Study of positional parameters

article

Using molecular-dynamics simulations to understand and improve the treatment of anharmonic vibrations. II. Developing and assessing new Debye–Waller factors

article

Vibrationally induced metallisation of the energetic azide α-NaN3

article

List of works by Carole A. Morrison

A Computational and Experimental Approach Linking Disorder, High-Pressure Behavior, and Mechanical Properties in UiO Frameworks

A Simple Primary Amide for the Selective Recovery of Gold from Secondary Resources

A new high pressure phase of sodium formate dihydrate; an experimental and computational study

A new polymorph of N,N'-dimethylurea characterized by X-ray diffraction and first-principles lattice dynamics calculations.

A symmetric hydrogen bond revisited: potassium hydrogen maleate by variable temperature, variable pressure neutron diffraction and plane-wave DFT methods

Anion Receptor Design: Exploiting Outer-Sphere Coordination Chemistry To Obtain High Selectivity for Chloridometalates over Chloride

Anisotropic lattice softening near the structural phase transition in the thermosalient crystal 1,2,4,5-tetrabromobenzene.

Assessing the performance of density functional theory in optimizing molecular crystal structure parameters

C70Oxides and Ozonides and the Mechanism of Ozonolysis on the Fullerene Surface. A Theoretical Study

Carbon dioxide binary crystals via the thermal decomposition of RDX at high pressure.

Cold ablation driven by localized forces in alkali halides

Determination of the experimental equilibrium structure of solid nitromethane using path-integral molecular dynamics simulations

Determining the strengths of hydrogen bonds in solid-state ammonia and urea: insight from periodic DFT calculations

Dihydrogen Bonds in Solid BH3NH3

EPR/ENDOR and Computational Study of Outer Sphere Interactions in Copper Complexes of Phenolic Oximes

Early Events in the Nonadiabatic Relaxation Dynamics of 4-(N,N-Dimethylamino)benzonitrile

Effect of pressure on the crystal structure of L-serine-I and the crystal structure of L-serine-II at 5.4 GPa.

Elucidating the Breathing of the Metal–Organic Framework MIL-53(Sc) with ab Initio Molecular Dynamics Simulations and in Situ X-ray Powder Diffraction Experiments

Extending lead-free hybrid photovoltaic materials to new structures: thiazolium, aminothiazolium and imidazolium iodobismuthates

Femtosecond Dynamics of the Ring Closing Process of Diarylethene: A Case Study of Electrocyclic Reactions in Photochromic Single Crystals

First principles static and dynamic calculations for the transition metal hydride series MH4L3 (M = Fe, Ru and Os; L = NH3, PH3 and PF3)

Heavier alkali metal complexes of 2-phenylamidopyridine: an X-ray crystallographic and theoretical study of a structurally diverse series of crown ether adducts

Highly asymmetric coordination in alkenes: gas-phase structures of trans-1,2-dichloro-1,2-disilylethene and 1-bromo-1-silylethene

Hybrid QM/QM Simulations of Excited-State Intramolecular Proton Transfer in the Molecular Crystal 7-(2-Pyridyl)-indole

Hybrid QM/QM simulations of photochemical reactions in the molecular crystal N-salicylidene-2-chloroaniline

Inter- versus Intramolecular Structural Manipulation of a Dichromium(II) Pacman Complex through Pressure Variation.

Interpreting Molecular Crystal Disorder in Plumbocene, Pb(C5H5)2: Insight from Theory

Investigating anharmonicity using molecular dynamics calculations: the TM hydride series (PH(3))(3)MH(4), (M = Os, Ru and Fe).

Liquid Methanol from DFT and DFT/MM Molecular Dynamics Simulations

Modifying the Fullerene Surface Using Endohedral Noble Gas Atoms: Density Functional Theory Based Molecular Dynamics Study of C70O3 ⬇️

Molecular structures of M(Bu(t))3 (M = Al, Ga, In) using gas-phase electron diffraction and ab initio calculations: experimental and computational evidence for charge-transfer processes leading to photodissociation

Outer-Sphere Coordination Chemistry: Amido-Ammonium Ligands as Highly Selective Tetrachloridozinc(II)ate Extractants

Preparation and properties of gallaborane, GaBH(6): structure of the gaseous molecule H(2)Ga(mu-H)(2)BH(2) as determined by vibrational, electron diffraction, and ab initio studies, and structure of the crystalline solid at 110 K as determined by X-

Proton Chelating Ligands Drive Improved Chemical Separations for Rhodium

Ring-Closing Reaction in Diarylethene Captured by Femtosecond Electron Crystallography

Simulating Proton Transport through a Simplified Model for Trans-Membrane Proteins

Spontaneous Generation of Stable Pnictinyl Radicals from “Jack-in-the-Box” Dipnictines: A Solid-State, Gas-Phase, and Theoretical Investigation of the Origins of Steric Stabilization1

Tantalum Recycling by Solvent Extraction: Chloride Is Better than Fluoride

Temperature- and pressure-induced proton transfer in the 1:1 adduct formed between squaric acid and 4,4'-bipyridine

The Phonon Spectrum of Phase-I Ammonia: Reassignment of Lattice Mode Symmetries from Combined Molecular and Lattice Dynamics Calculations

The effect of high pressure on MOF-5: guest-induced modification of pore size and content at high pressure

Three-dimensional protonic conductivity in porous organic cage solids

Toward understanding mobile proton behavior from first principles calculation: the short hydrogen bond in crystalline urea-phosphoric acid

Towards understanding the catalytic properties of lead-based ballistic modifiers in double base propellants

Tuneable separation of gold by selective precipitation using a simple and recyclable diamide

Understanding the adsorption process in ZIF-8 using high pressure crystallography and computational modelling.

Using molecular-dynamics simulations to understand and improve the treatment of anharmonic vibrations. I. Study of positional parameters

Using molecular-dynamics simulations to understand and improve the treatment of anharmonic vibrations. II. Developing and assessing new Debye–Waller factors

Vibrationally induced metallisation of the energetic azide α-NaN3