List of works - Graeme M Day

2016 New talent: crystal engineering at its biggest and strongest

A cocrystal strategy to tune the luminescent properties of stilbene-type organic solid-state materials

scientific article published on 7 November 2011

A nonempirical anisotropic atom-atom model potential for chlorobenzene crystals

scientific article published in December 2003

A strategy for predicting the crystal structures of flexible molecules: the polymorphism of phenobarbital

scientific article published on 24 January 2007

A study into the effect of subtle structural details and disorder on the terahertz spectrum of crystalline benzoic acid

scientific article published on January 2010

A third blind test of crystal structure prediction.

scientific article published on 23 September 2005

Accurate force fields and methods for modelling organic molecular crystals at finite temperatures

article

Amide Pyramidalization in Carbamazepine: A Flexibility Problem in Crystal Structure Prediction?

An Assessment of Lattice Energy Minimization for the Prediction of Molecular Organic Crystal Structures

article

An Experiment in Crystal Structure Prediction by Popular Vote

article published in 2006

An optimized intermolecular force field for hydrogen-bonded organic molecular crystals using atomic multipole electrostatics

scientific article published on 16 July 2016

Application of computational methods to the design and characterisation of porous molecular materials

scientific article published on 4 May 2017

Applications of crystal structure prediction - inorganic and network structures: general discussion

article

Applications of crystal structure prediction - organic molecular structures: general discussion

Benchmark fragment-based (1)H, (13)C, (15)N and (17)O chemical shift predictions in molecular crystals.

scientific article published on 19 July 2016

Beyond the Isotropic Atom Model in Crystal Structure Prediction of Rigid Molecules: Atomic Multipoles versus Point Charges

article

Clathrate Structure Determination by Combining Crystal Structure Prediction with Computational and Experimental 129 Xe NMR Spectroscopy

scientific article published on 23 January 2017

Co-crystallisation of cytosine with 1,10-phenanthroline: computational screening and experimental realisation

Cocrystallization by Freeze-Drying: Preparation of Novel Multicomponent Crystal Forms

Combining forces: complementary techniques brought together to determine tricky crystal structures

scientific article published on 02 June 2020

Computational Crystal Structure Prediction: TowardsIn SilicoSolid Form Screening

Computational modelling of solvent effects in a prolific solvatomorphic porous organic cage

Computationally-Guided Synthetic Control over Pore Size in Isostructural Porous Organic Cages

scientific article published on 20 June 2017

Controlling the Crystallization of Porous Organic Cages: Molecular Analogs of Isoreticular Frameworks Using Shape-Specific Directing Solvents

article

Convergence Properties of Crystal Structure Prediction by Quasi-Random Sampling

scientific article

Crystal packing predictions of the alpha-amino acids: methods assessment and structural observations

Current approaches to predicting molecular organic crystal structures

article

Database guided conformation selection in crystal structure prediction of alanine

article

De Novo Determination of the Crystal Structure of a Large Drug Molecule by Crystal Structure Prediction-Based Powder NMR Crystallography

scholarly article by Maria Baias et al published 11 November 2013 in Journal of the American Chemical Society

Determination of the crystal structure of a new polymorph of theophylline

scientific article

Dynamic behaviour in the solid state

Effect of Fluorination on Molecular Conformation in the Solid State: Tuning the Conformation of Cocrystal Formers

Evaluating the Energetic Driving Force for Cocrystal Formation

scientific article published on 13 December 2017

Experimental and predicted crystal structures of Pigment Red 168 and other dihalogenated anthanthrones

scientific article published on 11 September 2010

Exploration and Optimization in Crystal Structure Prediction: Combining Basin Hopping with Quasi-Random Sampling

scientific article published on 05 February 2021

From Concept to Crystals via Prediction: Multi-Component Organic Cage Pots by Social Self-Sorting

scientific article published on 24 September 2019

Functional materials discovery using energy-structure-function maps

scientific article published on 22 March 2017

Global analysis of the energy landscapes of molecular crystal structures by applying the threshold algorithm

scientific article published in 2022

Highly Unusual Triangular Crystals of Theophylline: The Influence of Solvent on the Growth Rates of Polar Crystal Faces

Importance of Molecular Shape for the Overall Stability of Hydrogen Bond Motifs in the Crystal Structures of Various Carbamazepine-Type Drug Molecules

Improving Mechanical Properties of Crystalline Solids by Cocrystal Formation: New Compressible Forms of Paracetamol

article

In silico design of supramolecules from their precursors: odd-even effects in cage-forming reactions

scientific article published on 12 June 2013

Inside Back Cover: Clathrate Structure Determination by Combining Crystal Structure Prediction with Computational and Experimental 129 Xe NMR Spectroscopy (Chem. Eur. J. 22/2017)

Interaction of Charge Carriers with Lattice Vibrations in Organic Molecular Semiconductors: Naphthalene as a Case Study

article

Interaction of charge carriers with lattice vibrations in oligoacene crystals from naphthalene to pentacene

scientific article published on October 2010

Investigating the latent polymorphism of maleic acid

scientific article

Is the equilibrium composition of mechanochemical reactions predictable using computational chemistry?

article

Isostructural organic binary-host frameworks with tuneable and diversely decorated inclusion cavities

Large-Scale Computational Screening of Molecular Organic Semiconductors Using Crystal Structure Prediction

article published in 2018

Machine learning for the structure-energy-property landscapes of molecular crystals.

scientific article published on 12 December 2017

Machine-Learned Fragment-Based Energies for Crystal Structure Prediction

scientific article published on 13 March 2019

Mining predicted crystal structure landscapes with high throughput crystallisation: old molecules, new insights

scientific article published on 17 September 2019

Modeling the interplay of inter- and intramolecular hydrogen bonding in conformational polymorphs

scientific article published in June 2008

Modelling of crystal structure of cis-1,2,3,6 and 3,4,5,6-tetrahydrophthalic anhydrides using lattice energy calculations

scientific article

Modelling organic crystal structures using distributed multipole and polarizability-based model intermolecular potentials

scientific article published on 07 July 2010

Modelling temperature-dependent properties of polymorphic organic molecular crystals.

scientific article

Modelling the effect of hydrogen positions on the lattice dynamics calculations of terahertz spectra of benzoic acid

Modification of luminescent properties of a coumarin derivative by formation of multi-component crystals

Modular and predictable assembly of porous organic molecular crystals.

scientific article published on 15 June 2011

Molecular Polarization Effects on the Relative Energies of the Real and Putative Crystal Structures of Valine

article

Near-Ideal Xylene Selectivity in Adaptive Molecular Pillar[ n]arene Crystals.

scientific article published on 24 May 2018

On-Off Porosity Switching in a Molecular Organic Solid

article

Pasteur's tartaramide/malamide quasiracemates: new entries and departures from near inversion symmetry

Pervasive Delocalisation Error Causes Spurious Proton Transfer in Organic Acid-Base Co-Crystals

scientific article published on 09 October 2018

Pervasive Delocalisation Error Causes Spurious Proton Transfer in Organic Acid-Base Co-Crystals

Pharmaceutical polymorph control in a drug-mimetic supramolecular gel.

scientific article published on 7 October 2016

Polymorph identification and crystal structure determination by a combined crystal structure prediction and transmission electron microscopy approach

scientific article

Polymorphism of Scyllo-Inositol: Joining Crystal Structure Prediction with Experiment to Elucidate the Structures of Two Polymorphs

Powder crystallography by combined crystal structure prediction and high-resolution 1H solid-state NMR spectroscopy

scientific article published in March 2010

Powder crystallography of pharmaceutical materials by combined crystal structure prediction and solid-state 1H NMR spectroscopy

scientific article published on 18 March 2013

Predicted crystal energy landscapes of porous organic cages

article

Predicted energy–structure–function maps for the evaluation of small molecule organic semiconductors

Predicting inclusion behaviour and framework structures in organic crystals

scientific article published on December 2009

Predicting intrinsic aqueous solubility by a thermodynamic cycle.

scientific article published on 22 February 2008

Predicting stoichiometry and structure of solvates

scientific article published on 26 February 2010

Prediction and Observation of Isostructurality Induced by Solvent Incorporation in Multicomponent Crystals

article

Probing solids through THz spectroscopy: Differentiation of chiral and racemic forms of isostructural and non-isostructural cocrystals

Pseudoracemic amino acid complexes: blind predictions for flexible two-component crystals

scientific article published on 11 May 2010

Rapid Structure Determination of Molecular Solids Using Chemical Shifts Directed by Unambiguous Prior Constraints

scientific article published on 19 June 2019

Rationalization of the Color Properties of Fluorescein in the Solid State: A Combined Computational and Experimental Study.

scientific article published on 15 June 2016

Realizing Predicted Crystal Structures at Extreme Conditions: The Low-Temperature and High-Pressure Crystal Structures of 2-Chlorophenol and 4-Fluorophenol

Report on the sixth blind test of organic crystal structure prediction methods

scientific article

Resorcinol Crystallization from the Melt: A New Ambient Phase and New "Riddles".

scientific article published on 17 March 2016

Reticular synthesis of porous molecular 1D nanotubes and 3D networks.

scientific article

Significant progress in predicting the crystal structures of small organic molecules--a report on the fourth blind test

scientific article

Single-crystal investigation ofL-tryptophan withZ′ = 16

scientific article published on 13 September 2012

Solid-State Chemistry and Polymorphism of the Nucleobase Adenine

Solid-state dynamic combinatorial chemistry: reversibility and thermodynamic product selection in covalent mechanosynthesis

Solvent inclusion in form II carbamazepine

scientific article published on 20 March 2007

Space group selection for crystal structure prediction of solvates

article

Static and lattice vibrational energy differences between polymorphs

article

Structural diversity in imidazolidinone organocatalysts: a synchrotron and computational study.

scientific article published on 14 December 2007

Structure Calculation of an Elastic Hydrogel from Sonication of Rigid Small Molecule Components

scientific article published on 01 January 2008

Structure prediction, disorder and dynamics in a DMSO solvate of carbamazepine

scientific article

Substituent interference on supramolecular assembly in urea gelators: synthesis, structure prediction and NMR.

scientific article published on 29 March 2016

Successful prediction of a model pharmaceutical in the fifth blind test of crystal structure prediction

scientific article published on 08 April 2011

Terahertz time-domain spectroscopy and the quantitative monitoring of mechanochemical cocrystal formation

scientific article published on 25 February 2007

Testing the Sensitivity of Terahertz Spectroscopy to Changes in Molecular and Supramolecular Structure: A Study of Structurally Similar Cocrystals

The Plot Thickens: Gelation by Phenylalanine in Water and Dimethyl Sulfoxide

article published in 2017

The curious case of (caffeine)·(benzoic acid): how heteronuclear seeding allowed the formation of an elusive cocrystal

article published in 2013

The delicate balance between gelation and crystallisation: structural and computational investigations

article

Towards crystal structure prediction of complex organic compounds--a report on the fifth blind test

scientific article published on 17 November 2011

Towards prediction of stoichiometry in crystalline multicomponent complexes

scientific article published in January 2008

Understanding the formation of apremilast cocrystals

scientific article published on 07 September 2019

Understanding the influence of polymorphism on phonon spectra: lattice dynamics calculations and terahertz spectroscopy of carbamazepine.

scientific article published in January 2006

Using terahertz time-domain-spectroscopy to follow the kinetics and mechanism of cocrystal formation

article

List of works by Graeme M Day

2016 New talent: crystal engineering at its biggest and strongest

A cocrystal strategy to tune the luminescent properties of stilbene-type organic solid-state materials

A nonempirical anisotropic atom-atom model potential for chlorobenzene crystals

A strategy for predicting the crystal structures of flexible molecules: the polymorphism of phenobarbital

A study into the effect of subtle structural details and disorder on the terahertz spectrum of crystalline benzoic acid

A third blind test of crystal structure prediction.

Accurate force fields and methods for modelling organic molecular crystals at finite temperatures

Amide Pyramidalization in Carbamazepine: A Flexibility Problem in Crystal Structure Prediction?

An Assessment of Lattice Energy Minimization for the Prediction of Molecular Organic Crystal Structures

An Experiment in Crystal Structure Prediction by Popular Vote

An optimized intermolecular force field for hydrogen-bonded organic molecular crystals using atomic multipole electrostatics

Application of computational methods to the design and characterisation of porous molecular materials

Applications of crystal structure prediction - inorganic and network structures: general discussion

Applications of crystal structure prediction - organic molecular structures: general discussion

Benchmark fragment-based (1)H, (13)C, (15)N and (17)O chemical shift predictions in molecular crystals.

Beyond the Isotropic Atom Model in Crystal Structure Prediction of Rigid Molecules: Atomic Multipoles versus Point Charges

Clathrate Structure Determination by Combining Crystal Structure Prediction with Computational and Experimental 129 Xe NMR Spectroscopy

Co-crystallisation of cytosine with 1,10-phenanthroline: computational screening and experimental realisation

Cocrystallization by Freeze-Drying: Preparation of Novel Multicomponent Crystal Forms

Combining forces: complementary techniques brought together to determine tricky crystal structures

Computational Crystal Structure Prediction: TowardsIn SilicoSolid Form Screening

Computational modelling of solvent effects in a prolific solvatomorphic porous organic cage

Computationally-Guided Synthetic Control over Pore Size in Isostructural Porous Organic Cages

Controlling the Crystallization of Porous Organic Cages: Molecular Analogs of Isoreticular Frameworks Using Shape-Specific Directing Solvents

Convergence Properties of Crystal Structure Prediction by Quasi-Random Sampling

Crystal packing predictions of the alpha-amino acids: methods assessment and structural observations

Current approaches to predicting molecular organic crystal structures

Database guided conformation selection in crystal structure prediction of alanine

De Novo Determination of the Crystal Structure of a Large Drug Molecule by Crystal Structure Prediction-Based Powder NMR Crystallography

Determination of the crystal structure of a new polymorph of theophylline

Dynamic behaviour in the solid state

Effect of Fluorination on Molecular Conformation in the Solid State: Tuning the Conformation of Cocrystal Formers

Evaluating the Energetic Driving Force for Cocrystal Formation

Experimental and predicted crystal structures of Pigment Red 168 and other dihalogenated anthanthrones

Exploration and Optimization in Crystal Structure Prediction: Combining Basin Hopping with Quasi-Random Sampling

From Concept to Crystals via Prediction: Multi-Component Organic Cage Pots by Social Self-Sorting

Functional materials discovery using energy-structure-function maps

Global analysis of the energy landscapes of molecular crystal structures by applying the threshold algorithm

Highly Unusual Triangular Crystals of Theophylline: The Influence of Solvent on the Growth Rates of Polar Crystal Faces

Importance of Molecular Shape for the Overall Stability of Hydrogen Bond Motifs in the Crystal Structures of Various Carbamazepine-Type Drug Molecules

Improving Mechanical Properties of Crystalline Solids by Cocrystal Formation: New Compressible Forms of Paracetamol

In silico design of supramolecules from their precursors: odd-even effects in cage-forming reactions

Inside Back Cover: Clathrate Structure Determination by Combining Crystal Structure Prediction with Computational and Experimental 129 Xe NMR Spectroscopy (Chem. Eur. J. 22/2017)

Interaction of Charge Carriers with Lattice Vibrations in Organic Molecular Semiconductors: Naphthalene as a Case Study

Interaction of charge carriers with lattice vibrations in oligoacene crystals from naphthalene to pentacene

Investigating the latent polymorphism of maleic acid

Is the equilibrium composition of mechanochemical reactions predictable using computational chemistry?

Isostructural organic binary-host frameworks with tuneable and diversely decorated inclusion cavities

Large-Scale Computational Screening of Molecular Organic Semiconductors Using Crystal Structure Prediction

Machine learning for the structure-energy-property landscapes of molecular crystals.

Machine-Learned Fragment-Based Energies for Crystal Structure Prediction

Mining predicted crystal structure landscapes with high throughput crystallisation: old molecules, new insights

Modeling the interplay of inter- and intramolecular hydrogen bonding in conformational polymorphs

Modelling of crystal structure of cis-1,2,3,6 and 3,4,5,6-tetrahydrophthalic anhydrides using lattice energy calculations

Modelling organic crystal structures using distributed multipole and polarizability-based model intermolecular potentials

Modelling temperature-dependent properties of polymorphic organic molecular crystals.

Modelling the effect of hydrogen positions on the lattice dynamics calculations of terahertz spectra of benzoic acid

Modification of luminescent properties of a coumarin derivative by formation of multi-component crystals

Modular and predictable assembly of porous organic molecular crystals.

Molecular Polarization Effects on the Relative Energies of the Real and Putative Crystal Structures of Valine

Near-Ideal Xylene Selectivity in Adaptive Molecular Pillar[ n]arene Crystals.

On-Off Porosity Switching in a Molecular Organic Solid

Pasteur's tartaramide/malamide quasiracemates: new entries and departures from near inversion symmetry

Pervasive Delocalisation Error Causes Spurious Proton Transfer in Organic Acid-Base Co-Crystals

Pervasive Delocalisation Error Causes Spurious Proton Transfer in Organic Acid-Base Co-Crystals

Pharmaceutical polymorph control in a drug-mimetic supramolecular gel.

Polymorph identification and crystal structure determination by a combined crystal structure prediction and transmission electron microscopy approach

Polymorphism of Scyllo-Inositol: Joining Crystal Structure Prediction with Experiment to Elucidate the Structures of Two Polymorphs

Powder crystallography by combined crystal structure prediction and high-resolution 1H solid-state NMR spectroscopy

Powder crystallography of pharmaceutical materials by combined crystal structure prediction and solid-state 1H NMR spectroscopy

Predicted crystal energy landscapes of porous organic cages

Predicted energy–structure–function maps for the evaluation of small molecule organic semiconductors

Predicting inclusion behaviour and framework structures in organic crystals

Predicting intrinsic aqueous solubility by a thermodynamic cycle.

Predicting stoichiometry and structure of solvates

Prediction and Observation of Isostructurality Induced by Solvent Incorporation in Multicomponent Crystals

Probing solids through THz spectroscopy: Differentiation of chiral and racemic forms of isostructural and non-isostructural cocrystals

Pseudoracemic amino acid complexes: blind predictions for flexible two-component crystals

Rapid Structure Determination of Molecular Solids Using Chemical Shifts Directed by Unambiguous Prior Constraints