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Systematic Finite-Temperature Reduction of Crystal Energy Landscapes

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Outgoing claims: the papers this work cites, builds on, or argues with.

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Molecular Shape and Crystal Packing: a Study of C12H12 Isomers, Real and Imaginary
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Controlling and Predicting Crystal Shapes: The Case of Urea
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Disappearing Polymorphs Revisited
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Development and testing of a general amber force field
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Effect of the damping function in dispersion corrected density functional theory
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Fast Parallel Algorithms for Short-Range Molecular Dynamics
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Lessons learned from comparing molecular dynamics engines on the SAMPL5 dataset
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The ‘structural purity’ of molecular solids—An elusive concept?
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PLUMED 2: New feathers for an old bird
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The potential of computed crystal energy landscapes to aid solid-form development
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The effect of crystal morphology and mill type on milling induced crystal disorder
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Crystallization of the polymorphs of succinic acid via sublimation at different temperatures in the presence or absence of water and isopropanol vapor
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A molecular picture of the problems in ensuring structural purity of tazofelone
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Disorderly Conduct of Benzamide IV: Crystallographic and Computational Analysis of High Entropy Polymorphs of Small Molecules
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Design and Evaluation of a Mesoscale Segmented Flow Reactor (KRAIC)
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Analyzing and Driving Cluster Formation in Atomistic Simulations
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Nucleation of Molecular Crystals Driven by Relative Information Entropy
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Tinker 8: Software Tools for Molecular Design
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High-Pressure High-Temperature Structural Properties of Urea
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Elastic Constant Calculations for Molecular Organic Crystals
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A Prolific Solvate Former, Galunisertib, under the Pressure of Crystal Structure Prediction, Produces Ten Diverse Polymorphs
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Ab Initio Investigation of Structure and Cohesive Energy of Crystalline Urea
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Tailor-Made Force Fields for Crystal-Structure Prediction
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H-Bond Breaking in High-Pressure Urea
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Current Status of the AMOEBA Polarizable Force Field
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Current Computational Approaches to Support Pharmaceutical Solid Form Selection
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Computational polymorph screening reveals late-appearing and poorly-soluble form of rotigotine
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Urea homogeneous nucleation mechanism is solvent dependent
inferredcites →https://doi.org/10.1039/c5ce00045aopenalex-snapshot
Static and lattice vibrational energy differences between polymorphs
inferredcites →https://doi.org/10.1039/c5cs00227copenalex-snapshot
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CO 2 packing polymorphism under confinement in cylindrical nanopores
inferredcites →https://doi.org/10.1039/c7sc00168aopenalex-snapshot
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inferredcites →https://doi.org/10.1039/c8ce00625copenalex-snapshot
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inferredcites →https://doi.org/10.1039/c8fd00033fopenalex-snapshot
Crystal structure prediction is changing from basic science to applied technology
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Ab initio prediction of the polymorph phase diagram for crystalline methanol
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A consistent and accurate ab initio parametrization of density functional dispersion correction (DFT-D) for the 94 elements H-Pu
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A general set of order parameters for molecular crystals
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A smooth particle mesh Ewald method
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Molecular dynamics simulations of solutions at constant chemical potential
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CO2 packing polymorphism under pressure: Mechanism and thermodynamics of the I-III polymorphic transition
inferredcites →https://doi.org/10.1073/pnas.1421192111openalex-snapshot
Molecular-dynamics simulations of urea nucleation from aqueous solution
inferredcites →https://doi.org/10.1073/pnas.1811056115openalex-snapshot
Predicting polymorphism in molecular crystals using orientational entropy
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Dynamics in crystals of rigid organic molecules: contrasting the phonon frequencies calculated by molecular dynamics with harmonic lattice dynamics for imidazole and 5-azauracil
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Ab initio molecular dynamics for liquid metals
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Temperature-Accelerated Method for Exploring Polymorphism in Molecular Crystals Based on Free Energy
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Generalized Gradient Approximation Made Simple
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Attainment of near-hydrostatic compression conditions using the Paris–Edinburgh cell
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Single-crystal structure validation with the program PLATON
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COMPACK : a program for identifying crystal structure similarity using distances
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dSNAP: a computer program to cluster and classify Cambridge Structural Database searches
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Dynamics of molecules in crystals from multi-temperature anisotropic displacement parameters. I. Theory
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High-pressure polymorphism in deuterated urea
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The crystal structure and molecular thermal motion of urea at 12, 60 and 123 K from neutron diffraction
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Graph-set analysis of hydrogen-bond patterns in organic crystals
inferredcites →https://doi.org/10.1107/s2052252514027626openalex-snapshot
Metadynamics studies of crystal nucleation
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Why don't we find more polymorphs?
inferredcites →https://doi.org/10.1107/s2052520616003954openalex-snapshot
The Cambridge Structural Database
inferredcites →https://doi.org/10.1107/s2052520616007447openalex-snapshot
Report on the sixth blind test of organic crystal structure prediction methods
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Accurate and efficient representation of intramolecular energy inab initiogeneration of crystal structures. I. Adaptive local approximate models
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Clustering by fast search and find of density peaks

What points at this work

Incoming claims: where this work appears in other papers’ reference lists and arguments.

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