Lista de obras - Sarah Price - Dominio Público Uruguay

A Prolific Solvate Former, Galunisertib, under the Pressure of Crystal Structure Prediction, Produces Ten Diverse Polymorphs

artículo científico publicado en 2019

A Systematic Experimental and Theoretical Study of the Crystalline State of Six Chloronitrobenzenes

article published in 2008

A computationally inspired investigation of the solid forms of (R)-1-phenylethylammonium-(S)-2-phenylbutyrate.

artículo científico publicado en 2010

A new polymorph of 5-fluorouracil found following computational crystal structure predictions

artículo científico publicado en 2005

A non-empirical intermolecular force-field for trinitrobenzene and its application in crystal structure prediction

artículo científico publicado en 2021

A nonempirical anisotropic atom-atom model potential for chlorobenzene crystals

artículo científico publicado en 2003

A predicted dimer-based polymorph of 10,11-dihydrocarbamazepine (Form IV)

A strategy for producing predicted polymorphs: catemeric carbamazepine form V ⬇️

artículo científico publicado el 26 de mayo de 2011

A study of the known and hypothetical crystal structures of pyridine: why are there four molecules in the asymmetric unit cell?

Absorbing a Little Water: The Structural, Thermodynamic, and Kinetic Relationship between Pyrogallol and Its Tetarto-Hydrate

artículo científico publicado en 2013

Accurate Induction Energies for Small Organic Molecules. 2. Development and Testing of Distributed Polarizability Models against SAPT(DFT) Energies

article

An Experimental and Theoretical Search for Polymorphs of Barbituric Acid: The Challenges of Even Limited Conformational Flexibility

An automated parallel crystallisation search for predicted crystal structures and packing motifs of carbamazepine

artículo científico publicado en 2006

Analysis of the conformational profiles of fenamates shows route towards novel, higher accuracy, force-fields for pharmaceuticals

artículo científico publicado en 2015

Applications Of Dl_poly And Dl_multi To Organic Molecular Crystals

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

article

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

Are the Crystal Structures of Enantiopure and Racemic Mandelic Acids Determined by Kinetics or Thermodynamics?

artículo científico publicado en 2015

Atomistic Calculations of Phonon Frequencies and Thermodynamic Quantities for Crystals of Rigid Organic Molecules

Blind crystal structure prediction of a novel second polymorph of 1-hydroxy-7-azabenzotriazole

artículo científico publicado en 2006

Calculation of Diamagnetic Susceptibility Tensors of Organic Crystals: From Coronene to Pharmaceutical Polymorphs

scientific article published on 05 February 2020

Can computed crystal energy landscapes help understand pharmaceutical solids?

artículo científico publicado en 2016

Can the Formation of Pharmaceutical Cocrystals Be Computationally Predicted? 2. Crystal Structure Prediction

scientific article published on 01 May 2009

Can the Formation of Pharmaceutical Cocrystals Be Computationally Predicted? I. Comparison of Lattice Energies

Carbamazepine Co-crystallization with Pyridine Carboxamides: Rationalization by Complementary Phase Diagrams and Crystal Energy Landscapes

Challenges of crystal structure prediction of diastereomeric salt pairs

artículo científico publicado en 2005

Charge Distributions of Nitro Groups Within Organic Explosive Crystals: Effects on Sensitivity and Modeling

scientific article published on 16 May 2019

Colored Polymorphs: Thermochemical and Structural Features ofN-Picryl-p-toluidine Polymorphs and Solvates

Complex Polymorphic System of Gallic Acid-Five Monohydrates, Three Anhydrates, and over 20 Solvates

artículo científico publicado en 2012

Computational prediction of organic crystal structures and polymorphism

article

Computational prediction of salt and cocrystal structures—Does a proton position matter?

scientific article published on 08 April 2011

Computed Crystal Energy Landscapes for Understanding and Predicting Organic Crystal Structures and Polymorphism

article

Concomitant conformational dimorphism in 1,2-bis(9-anthryl)acetylene

Contrasting Polymorphism of Related Small Molecule Drugs Correlated and Guided by the Computed Crystal Energy Landscape

Control and prediction of the organic solid state: a challenge to theory and experiment

article

Correction to Thermochemistry of Racemic and Enantiopure Organic Crystals for Predicting Enantiomer Separation

scholarly article published in Crystal Growth & Design

Crystal structure evaluation: calculating relative stabilities and other criteria: general discussion

article

Crystal structure prediction of flexible pharmaceutical-like molecules: density functional tight-binding as an intermediate optimisation method and for free energy estimation

article published in 2018

Diabat method for polymorph free energies: Extension to molecular crystals

scientific article published on 01 December 2020

Discovery of three polymorphs of 7-fluoroisatin reveals challenges in using computational crystal structure prediction as a complement to experimental screening

Elastic Constant Calculations for Molecular Organic Crystals

Energy Minimization of Crystal Structures Containing Flexible Molecules

Evaluating a Crystal Energy Landscape in the Context of Industrial Polymorph Screening

Experimental and Predicted Crystal Energy Landscapes of Chlorothiazide

Exploring the Experimental and Computed Crystal Energy Landscape of Olanzapine

From crystal structure prediction to polymorph prediction: interpreting the crystal energy landscape

artículo científico publicado en 2008

From dimers to the solid-state: Distributed intermolecular force-fields for pyridine

artículo científico publicado en 2017

Investigating Unused Hydrogen Bond Acceptors Using Known and Hypothetical Crystal Polymorphism

Is the Fenamate Group a Polymorphophore? Contrasting the Crystal Energy Landscapes of Fenamic and Tolfenamic Acids

Is the Induction Energy Important for Modeling Organic Crystals?

artículo científico publicado en 2008

Isomers, Conformers, and Cocrystal Stoichiometry: Insights from the Crystal Energy Landscapes of Caffeine with the Hydroxybenzoic Acids

Isomorphous template induced crystallisation: a robust method for the targeted crystallisation of computationally predicted metastable polymorphs

artículo científico publicado en 2016

Kinetic insights into the role of the solvent in the polymorphism of 5-fluorouracil from molecular dynamics simulations

artículo científico

Lattice energy, nailed?

scientific article published in Science

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

artículo científico publicado en 2008

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

artículo científico publicado en 2010

Molecular conformations and relative stabilities can be as demanding of the electronic structure method as intermolecular calculations.

artículo científico publicado en 2006

Molecular self-assembly and clustering in nucleation processes: general discussion

artículo científico publicado en 2015

Navigating the Waters of Unconventional Crystalline Hydrates

artículo científico publicado en 2015

Nucleation in complex multi-component and multi-phase systems: general discussion

artículo científico publicado en 2015

Predictable Disorder versus Polymorphism in the Rationalization of Structural Diversity: A Multidisciplinary Study of Eniluracil

article published in 2008

Predicting crystal structures of organic compounds

article

Preface

Racemic Naproxen: A Multidisciplinary Structural and Thermodynamic Comparison with the Enantiopure Form

Racemic progesterone: predicted in silico and produced in the solid state

artículo científico publicado en 2006

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

artículo científico publicado en 2016

Reversible, Two-Step Single-Crystal to Single-Crystal Phase Transitions between Desloratadine Forms I, II, and III ⬇️

scholarly article

Salt or Cocrystal? A New Series of Crystal Structures Formed from Simple Pyridines and Carboxylic Acids

Screening for cocrystals of succinic acid and 4-aminobenzoic acid

Search for a predicted hydrogen bonding motif--a multidisciplinary investigation into the polymorphism of 3-azabicyclo[3.3.1]nonane-2,4-dione

artículo científico publicado en 2007

Serendipitous isolation of a disappearing conformational polymorph of succinic acid challenges computational polymorph prediction

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

artículo científico publicado en 2009

Solid phases of cyclopentane: combined experimental and simulation study

artículo científico publicado en 2008

Solid-State Forms of β-Resorcylic Acid: How Exhaustive Should a Polymorph Screen Be?

artículo científico publicado en 2010

Solvent and additive interactions as determinants in the nucleation pathway: general discussion

Spontaneous Resolution of Enantiomers by Crystallization: Insights from Computed Crystal Energy Landscapes

Structure searching methods: general discussion

Substitutional and orientational disorder in organic crystals: a symmetry-adapted ensemble model

artículo científico publicado en 2011

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

artículo científico publicado en 2011

Testing a Variety of Electronic-Structure-Based Methods for the Relative Energies of 5-Formyluracil Crystals

artículo científico publicado en 2011

The Complexity of Hydration of Phloroglucinol: A Comprehensive Structural and Thermodynamic Characterization ⬇️

artículo científico publicado el 23 de marzo de 2012

The Determination of the Crystal Structure of Anhydrous Theophylline by X-ray Powder Diffraction with a Systematic Search Algorithm, Lattice Energy Calculations, and13C and15N Solid-State NMR: A Question of Polymorphism in a Given Unit Cell

article

The computational prediction of pharmaceutical crystal structures and polymorphism

artículo científico publicado en 2004

The crystal structures of chloro and methyl ortho-benzoic acids and their co-crystal: rationalizing similarities and differences

The observed and energetically feasible crystal structures of 5-substituted uracils

The polymorphism of progesterone: stabilization of a 'disappearing' polymorph by co-crystallization

artículo científico publicado en 2007

The potential of computed crystal energy landscapes to aid solid-form development

artículo científico publicado en 2016

The prediction, morphology, and mechanical properties of the polymorphs of paracetamol

artículo científico publicado en 2001

The solid state forms of the sex hormone 17-β-estradiol

The thermal stability of lattice-energy minima of 5-fluorouracil: metadynamics as an aid to polymorph prediction

artículo científico publicado en 2008

The unexpected but predictable tetrazole packing in flexible 1-benzyl-1H-tetrazole

Thermal Expansion of Carbamazepine: Systematic Crystallographic Measurements Challenge Quantum Chemical Calculations

artículo científico publicado en 2017

Thermochemistry of Racemic and Enantiopure Organic Crystals for Predicting Enantiomer Separation

Toward Physics-Based Solubility Computation for Pharmaceuticals to Rival Informatics

artículo científico publicado en 2021

Toward the Computational Design of Diastereomeric Resolving Agents: An Experimental and Computational Study of 1-Phenylethylammonium-2-phenylacetate Derivatives

artículo científico publicado en 2007

Toward the Prediction of Organic Hydrate Crystal Structures

article

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

artículo científico publicado en 2011

Unraveling Complexity in the Solid Form Screening of a Pharmaceutical Salt: Why so Many Forms? Why so Few?

artículo científico publicado en 2017

Use of Crystal Structure Informatics for Defining the Conformational Space Needed for Predicting Crystal Structures of Pharmaceutical Molecules

artículo científico publicado en 2017

Validation of a search technique for crystal structure prediction of flexible molecules by application to piracetam

artículo científico publicado en 2005

Which, if any, hydrates will crystallise? Predicting hydrate formation of two dihydroxybenzoic acids

artículo científico

Why don't we find more polymorphs? ⬇️

artículo científico publicado el 18 de julio de 2013

Lista de obras de Sarah Price

A Prolific Solvate Former, Galunisertib, under the Pressure of Crystal Structure Prediction, Produces Ten Diverse Polymorphs

A Systematic Experimental and Theoretical Study of the Crystalline State of Six Chloronitrobenzenes

A computationally inspired investigation of the solid forms of (R)-1-phenylethylammonium-(S)-2-phenylbutyrate.

A new polymorph of 5-fluorouracil found following computational crystal structure predictions

A non-empirical intermolecular force-field for trinitrobenzene and its application in crystal structure prediction

A nonempirical anisotropic atom-atom model potential for chlorobenzene crystals

A predicted dimer-based polymorph of 10,11-dihydrocarbamazepine (Form IV)

A strategy for producing predicted polymorphs: catemeric carbamazepine form V ⬇️

A study of the known and hypothetical crystal structures of pyridine: why are there four molecules in the asymmetric unit cell?

Absorbing a Little Water: The Structural, Thermodynamic, and Kinetic Relationship between Pyrogallol and Its Tetarto-Hydrate

Accurate Induction Energies for Small Organic Molecules. 2. Development and Testing of Distributed Polarizability Models against SAPT(DFT) Energies

An Experimental and Theoretical Search for Polymorphs of Barbituric Acid: The Challenges of Even Limited Conformational Flexibility

An automated parallel crystallisation search for predicted crystal structures and packing motifs of carbamazepine

Analysis of the conformational profiles of fenamates shows route towards novel, higher accuracy, force-fields for pharmaceuticals

Applications Of Dl_poly And Dl_multi To Organic Molecular Crystals

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

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

Are the Crystal Structures of Enantiopure and Racemic Mandelic Acids Determined by Kinetics or Thermodynamics?

Atomistic Calculations of Phonon Frequencies and Thermodynamic Quantities for Crystals of Rigid Organic Molecules

Blind crystal structure prediction of a novel second polymorph of 1-hydroxy-7-azabenzotriazole

Calculation of Diamagnetic Susceptibility Tensors of Organic Crystals: From Coronene to Pharmaceutical Polymorphs

Can computed crystal energy landscapes help understand pharmaceutical solids?

Can the Formation of Pharmaceutical Cocrystals Be Computationally Predicted? 2. Crystal Structure Prediction

Can the Formation of Pharmaceutical Cocrystals Be Computationally Predicted? I. Comparison of Lattice Energies

Carbamazepine Co-crystallization with Pyridine Carboxamides: Rationalization by Complementary Phase Diagrams and Crystal Energy Landscapes

Challenges of crystal structure prediction of diastereomeric salt pairs

Charge Distributions of Nitro Groups Within Organic Explosive Crystals: Effects on Sensitivity and Modeling

Colored Polymorphs: Thermochemical and Structural Features ofN-Picryl-p-toluidine Polymorphs and Solvates

Complex Polymorphic System of Gallic Acid-Five Monohydrates, Three Anhydrates, and over 20 Solvates

Computational prediction of organic crystal structures and polymorphism

Computational prediction of salt and cocrystal structures—Does a proton position matter?

Computed Crystal Energy Landscapes for Understanding and Predicting Organic Crystal Structures and Polymorphism

Concomitant conformational dimorphism in 1,2-bis(9-anthryl)acetylene

Contrasting Polymorphism of Related Small Molecule Drugs Correlated and Guided by the Computed Crystal Energy Landscape

Control and prediction of the organic solid state: a challenge to theory and experiment

Correction to Thermochemistry of Racemic and Enantiopure Organic Crystals for Predicting Enantiomer Separation

Crystal structure evaluation: calculating relative stabilities and other criteria: general discussion

Crystal structure prediction of flexible pharmaceutical-like molecules: density functional tight-binding as an intermediate optimisation method and for free energy estimation

Diabat method for polymorph free energies: Extension to molecular crystals

Discovery of three polymorphs of 7-fluoroisatin reveals challenges in using computational crystal structure prediction as a complement to experimental screening

Elastic Constant Calculations for Molecular Organic Crystals

Energy Minimization of Crystal Structures Containing Flexible Molecules

Evaluating a Crystal Energy Landscape in the Context of Industrial Polymorph Screening

Experimental and Predicted Crystal Energy Landscapes of Chlorothiazide

Exploring the Experimental and Computed Crystal Energy Landscape of Olanzapine

From crystal structure prediction to polymorph prediction: interpreting the crystal energy landscape

From dimers to the solid-state: Distributed intermolecular force-fields for pyridine

Investigating Unused Hydrogen Bond Acceptors Using Known and Hypothetical Crystal Polymorphism

Is the Fenamate Group a Polymorphophore? Contrasting the Crystal Energy Landscapes of Fenamic and Tolfenamic Acids

Is the Induction Energy Important for Modeling Organic Crystals?

Isomers, Conformers, and Cocrystal Stoichiometry: Insights from the Crystal Energy Landscapes of Caffeine with the Hydroxybenzoic Acids

Isomorphous template induced crystallisation: a robust method for the targeted crystallisation of computationally predicted metastable polymorphs

Kinetic insights into the role of the solvent in the polymorphism of 5-fluorouracil from molecular dynamics simulations

Lattice energy, nailed?

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

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

Molecular conformations and relative stabilities can be as demanding of the electronic structure method as intermolecular calculations.

Molecular self-assembly and clustering in nucleation processes: general discussion

Navigating the Waters of Unconventional Crystalline Hydrates

Nucleation in complex multi-component and multi-phase systems: general discussion

Predictable Disorder versus Polymorphism in the Rationalization of Structural Diversity: A Multidisciplinary Study of Eniluracil

Predicting crystal structures of organic compounds

Preface

Racemic Naproxen: A Multidisciplinary Structural and Thermodynamic Comparison with the Enantiopure Form

Racemic progesterone: predicted in silico and produced in the solid state

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

Reversible, Two-Step Single-Crystal to Single-Crystal Phase Transitions between Desloratadine Forms I, II, and III ⬇️

Salt or Cocrystal? A New Series of Crystal Structures Formed from Simple Pyridines and Carboxylic Acids

Screening for cocrystals of succinic acid and 4-aminobenzoic acid

Search for a predicted hydrogen bonding motif--a multidisciplinary investigation into the polymorphism of 3-azabicyclo[3.3.1]nonane-2,4-dione

Serendipitous isolation of a disappearing conformational polymorph of succinic acid challenges computational polymorph prediction

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

Solid phases of cyclopentane: combined experimental and simulation study

Solid-State Forms of β-Resorcylic Acid: How Exhaustive Should a Polymorph Screen Be?

Solvent and additive interactions as determinants in the nucleation pathway: general discussion

Spontaneous Resolution of Enantiomers by Crystallization: Insights from Computed Crystal Energy Landscapes

Structure searching methods: general discussion

Substitutional and orientational disorder in organic crystals: a symmetry-adapted ensemble model

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