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General Computational Algorithms for Ab Initio Crystal Structure Prediction for Organic Molecules

https://doi.org/10.1007/128_2013_497

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What this work says

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

inferredcites →https://doi.org/10.1002/9780470656792openalex-snapshot

Solid State Characterization of Pharmaceuticals

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Crystal Structure Prediction

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Modern Methods of Crystal Structure Prediction

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Improved intermolecular force field for molecules containing H, C, N, and O atoms, with application to nucleoside and peptide crystals

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Ab initio crystal structure prediction—I. Rigid molecules

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The relaxation of molecular crystal structures using a distributed multipole electrostatic model

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Development of a Targeted Polymorph Screening Approach for a Complex Polymorphic and Highly Solvating API

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Theory of Intermolecular Forces

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

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Theoretical aspects and computer modeling of the molecular solid state

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Crystal Structure Prediction of a Flexible Molecule of Pharmaceutical Interest with Unusual Polymorphic Behavior

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

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Four Polymorphs of Methyl Paraben: Structural Relationships and Relative Energy Differences

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Exploring the Experimental and Computed Crystal Energy Landscape of Olanzapine

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

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Distributed Multipole Analysis: Stability for Large Basis Sets

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Efficient Handling of Molecular Flexibility in Lattice Energy Minimization of Organic Crystals

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Energy Minimization of Crystal Structures Containing Flexible Molecules

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

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

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Polymorphic Forms of Organic Crystals at Room Conditions: Thermodynamic and Structural Implications

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Energy Ranking of Molecular Crystals Using Density Functional Theory Calculations and an Empirical van der Waals Correction

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Molecular Conformations and Relative Stabilities Can Be as Demanding of the Electronic Structure Method as Intermolecular Calculations

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Role of Electrostatic Interactions in Determining the Crystal Structures of Polar Organic Molecules. A Distributed Multipole Study

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Transferable ab Initio Intermolecular Potentials. 2. Validation and Application to Crystal Structure Prediction

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Transferable ab Initio Intermolecular Potentials. 1. Derivation from Methanol Dimer and Trimer Calculations

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Dimer or Catemer? Low-Energy Crystal Packings for Small Carboxylic Acids

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Ritonavir: An Extraordinary Example of Conformational Polymorphism

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A study of different approaches to the electrostatic interaction in force field methods for organic crystalsElectronic supplementary information (ESI) available: The full results for Tables 2 and 4. See http://www.rsc.org/suppdata/cp/b3/b306396h/

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

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Repulsion Center of a Bonded Hydrogen Atom

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Tunable recognition of the steroid α-face by adjacent π-electron density

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Distributed multipole analysis Methods and applications

inferredcites →https://doi.org/10.1080/00268970601143317openalex-snapshot

Ab initiocrystal structure prediction. II. Flexible molecules

inferredcites →https://doi.org/10.1080/00268978500102891openalex-snapshot

Distributed multipole analysis

inferredcites →https://doi.org/10.1080/01442350601081931openalex-snapshot

Atom–atom potentials from ab initio calculations

inferredcites →https://doi.org/10.1080/01442350802102387openalex-snapshot

Computational prediction of organic crystal structures and polymorphism

inferredcites →https://doi.org/10.1080/0889311x.2010.517526openalex-snapshot

Current approaches to predicting molecular organic crystal structures

inferredcites →https://doi.org/10.1080/08927020410001680769openalex-snapshot

Optimal Site Charge Models for Molecular Electrostatic Potentials

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A Simplex Method for Function Minimization

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The Theory of Intermolecular Forces

inferredcites →https://doi.org/10.1098/rspa.1938.0173openalex-snapshot

The classical equation of state of gaseous helium, neon and argon

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COMPACK : a program for identifying crystal structure similarity using distances

inferredcites →https://doi.org/10.1107/s0108768100004584openalex-snapshot

A test of crystal structure prediction of small organic molecules

inferredcites →https://doi.org/10.1107/s0108768102005669openalex-snapshot

Crystal structure prediction of small organic molecules: a second blind test

inferredcites →https://doi.org/10.1107/s0108768105016563openalex-snapshot

A third blind test of crystal structure prediction

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

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

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The polymorphs of ROY: application of a systematic crystal structure prediction technique

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Nonbonded potential function models for crystalline oxohydrocarbons

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The crystal structure of xylitol

inferredcites →https://doi.org/10.1107/s0567740882009431openalex-snapshot

Structures of the triclinic and monoclinic modifications of (2-oxo-1-pyrrolidinyl)acetamide

inferredcites →https://doi.org/10.1107/s2052519213018861openalex-snapshot

Why don't we find more polymorphs?

inferredcites →https://doi.org/10.1524/zkri.220.5.567.65075openalex-snapshot

First principles methods using CASTEP

inferredcites →https://doi.org/10.25560/12638openalex-snapshot

Calculation of the free energy of crystalline solids

What points at this work

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

inferred← citeshttps://doi.org/10.5281/zenodo.22974111zenodo-depositor-declared

inferred← citeshttps://doi.org/10.1002/9781119879497.refsopenalex-snapshot

References

inferred← citeshttps://doi.org/10.1002/9783527697847.ch5openalex-snapshot

Toward Computational Polymorph Prediction

inferred← citeshttps://doi.org/10.1002/open.201500192openalex-snapshot

Small Atomic Orbital Basis Set First‐Principles Quantum Chemical Methods for Large Molecular and Periodic Systems: A Critical Analysis of Error Sources

inferred← citeshttps://doi.org/10.1016/b978-0-12-809835-6.00013-xopenalex-snapshot

Molecular Crystal Structure Prediction

inferred← citeshttps://doi.org/10.1016/j.ces.2014.08.058openalex-snapshot

Prediction of the crystal structures of axitinib, a polymorphic pharmaceutical molecule

inferred← citeshttps://doi.org/10.1016/j.coche.2021.100726openalex-snapshot

Search methods for inorganic materials crystal structure prediction

inferred← citeshttps://doi.org/10.1016/j.compchemeng.2019.106637openalex-snapshot

Digital design of crystalline solids

inferred← citeshttps://doi.org/10.1016/j.drudis.2016.01.014openalex-snapshot

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

inferred← citeshttps://doi.org/10.1016/j.progsurf.2019.100561openalex-snapshot

Modeling chemical reactions on surfaces: The roles of chemical bonding and van der Waals interactions

inferred← citeshttps://doi.org/10.1021/acs.cgd.0c00285openalex-snapshot

Color Differences Highlight Concomitant Polymorphism of Chalcones

inferred← citeshttps://doi.org/10.1021/acs.cgd.1c00123openalex-snapshot

Synergy of Solid-State NMR, Single-Crystal X-ray Diffraction, and Crystal Structure Prediction Methods: A Case Study of Teriflunomide (TFM)

inferred← citeshttps://doi.org/10.1021/acs.cgd.7b00842openalex-snapshot

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

inferred← citeshttps://doi.org/10.1021/acs.chemrev.5b00533openalex-snapshot

Dispersion-Corrected Mean-Field Electronic Structure Methods

inferred← citeshttps://doi.org/10.1021/acs.jctc.5b01112openalex-snapshot

Convergence Properties of Crystal Structure Prediction by Quasi-Random Sampling

inferred← citeshttps://doi.org/10.1021/acs.jctc.5c01387openalex-snapshot

Assessing Polymorph Stability and Phase Transitions at Finite Temperature: Integrating Crystal Structure Prediction, Lattice Dynamics, and Molecular Dynamics

inferred← citeshttps://doi.org/10.1021/acs.jctc.8b00067openalex-snapshot

Adiabatic Connection without Coupling Constant Integration

inferred← citeshttps://doi.org/10.1021/acs.jpca.9b07104openalex-snapshot

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

inferred← citeshttps://doi.org/10.1021/ct500621vopenalex-snapshot

Efficient Handling of Molecular Flexibility in Ab Initio Generation of Crystal Structures

inferred← citeshttps://doi.org/10.1021/jz500755uopenalex-snapshot

Accurate Modeling of Organic Molecular Crystals by Dispersion-Corrected Density Functional Tight Binding (DFTB)

inferred← citeshttps://doi.org/10.1021/om500678popenalex-snapshot

Crystal Packing Induced Carbon–Carbon Double–Triple Bond Isomerization in a Zirconocene Complex

inferred← citeshttps://doi.org/10.1039/c6cc00721jopenalex-snapshot

Can computed crystal energy landscapes help understand pharmaceutical solids?

inferred← citeshttps://doi.org/10.1039/c8fd00010gopenalex-snapshot

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

inferred← citeshttps://doi.org/10.1039/c8fd00064fopenalex-snapshot

Repulsion–dispersion parameters for the modelling of organic molecular crystals containing N, O, S and Cl

inferred← citeshttps://doi.org/10.1039/d1sc06074kopenalex-snapshot

How many more polymorphs of ROY remain undiscovered

inferred← citeshttps://doi.org/10.1039/d3ta06190fopenalex-snapshot

Graph theory and graph neural network assisted high-throughput crystal structure prediction and screening for energy conversion and storage

inferred← citeshttps://doi.org/10.1039/d5ce00488hopenalex-snapshot

What makes brickwork crystal structures favourable? A case study on methylthiolated arenes and heteroarenes for high-mobility molecular semiconductors

inferred← citeshttps://doi.org/10.1063/1.4927476openalex-snapshot

Consistent structures and interactions by density functional theory with small atomic orbital basis sets

inferred← citeshttps://doi.org/10.1063/1.5051448openalex-snapshot

Gibbs free-energy differences between polymorphs via a diabat approach

inferred← citeshttps://doi.org/10.1063/5.0024727openalex-snapshot

Diabat method for polymorph free energies: Extension to molecular crystals

inferred← citeshttps://doi.org/10.1063/5.0043746openalex-snapshot

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

inferred← citeshttps://doi.org/10.1098/rspa.2018.0351openalex-snapshot

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

inferred← citeshttps://doi.org/10.1103/physrevb.94.115144openalex-snapshot

Benchmark tests of a strongly constrained semilocal functional with a long-range dispersion correction

inferred← citeshttps://doi.org/10.1107/s2052520616015122openalex-snapshot

Accurate and efficient representation of intramolecular energy inab initiogeneration of crystal structures. I. Adaptive local approximate models

inferred← citeshttps://doi.org/10.1146/annurev-chembioeng-060718-030256openalex-snapshot

Crystal Structure Prediction Methods for Organic Molecules: State of the Art

inferred← citeshttps://doi.org/10.20944/preprints201709.0030.v1openalex-snapshot

Extended Dynamical Equations of the Period Vectors of Crystals under Constant External Stress to Many-body Interactions

inferred← citeshttps://doi.org/10.20944/preprints201709.0030.v2openalex-snapshot

Extended Dynamical Equations of the Period Vectors of Crystals under Constant External Stress to Many-body Interactions

inferred← citeshttps://doi.org/10.3390/molecules26237178openalex-snapshot

Quantum Mechanical-Based Stability Evaluation of Crystal Structures for HIV-Targeted Drug Cabotegravir

inferred← citeshttps://doi.org/10.55544/jrasb.4.2.16openalex-snapshot

Accelerating Polymorph Screening with AI & ML: A New Era in Drug Development

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