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

Convergence Properties of Crystal Structure Prediction by Quasi-Random Sampling

(2016) David H. Case et al.   Journal of Chemical Theory and Computation

The Cambridge Structural Database

(2016) Colin R. Groom et al.   Acta Crystallographica Section B-Structural Science Crystal Engineering and Materials

Crystal structure prediction from first principles: The crystal structures of glycine

(2015) Albert M. Lund et al.   CHEMICAL PHYSICS LETTERS

Static and lattice vibrational energy differences between polymorphs

(2015) Jonas Nyman et al.   CRYSTENGCOMM

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

(2015) Matthew Habgood et al.   Journal of Chemical Theory and Computation

van der Waals dispersion interactions in molecular materials: beyond pairwise additivity

(2015) Anthony M. Reilly et al.   Chemical Science

Combined crystal structure prediction and high-pressure crystallization in rational pharmaceutical polymorph screening

(2015) M. A. Neumann et al.   Nature Communications

Understanding Molecular Crystals with Dispersion-Inclusive Density Functional Theory: Pairwise Corrections and Beyond

(2014) Leeor Kronik et al.   ACCOUNTS OF CHEMICAL RESEARCH

Long-range correlation energy calculated from coupled atomic response functions

(2014) Alberto Ambrosetti et al.   JOURNAL OF CHEMICAL PHYSICS

A General Quantum Mechanically Derived Force Field (QMDFF) for Molecules and Condensed Phase Simulations

(2014) Stefan Grimme   Journal of Chemical Theory and Computation

DFT-D3 Study of Some Molecular Crystals

(2014) Jonas Moellmann et al.   Journal of Physical Chemistry C

Role of Dispersion Interactions in the Polymorphism and Entropic Stabilization of the Aspirin Crystal

(2014) Anthony M. Reilly et al.   PHYSICAL REVIEW LETTERS

Ab initio determination of the crystalline benzene lattice energy to sub-kilojoule/mole accuracy

(2014) J. Yang et al.   SCIENCE

Predicted crystal energy landscapes of porous organic cages

(2014) Edward O. Pyzer-Knapp et al.   Chemical Science

Which conformations make stable crystal structures? Mapping crystalline molecular geometries to the conformational energy landscape

(2014) Hugh P. G. Thompson et al.   Chemical Science

Sixth blind test of organic crystal-structure prediction methods

(2014) Colin R. Groom et al.   Acta Crystallographica Section B-Structural Science Crystal Engineering and Materials

Many-Body Dispersion Interactions in Molecular Crystal Polymorphism

(2013) Noa Marom et al.   ANGEWANDTE CHEMIE-INTERNATIONAL EDITION

Lattice energy calculation – A quick tool for screening of cocrystals and estimation of relative solubility. Case of flavonoids

(2013) L.N. Kuleshova et al.   CHEMICAL PHYSICS LETTERS

Conformational Polymorphism

(2013) Aurora J. Cruz-Cabeza et al.   CHEMICAL REVIEWS

Predicting crystal structures of organic compounds

(2013) Sarah L. Price   CHEMICAL SOCIETY REVIEWS

Polymorph Identification and Crystal Structure Determination by a Combined Crystal Structure Prediction and Transmission Electron Microscopy Approach

(2013) Mark D. Eddleston et al.   CHEMISTRY-A EUROPEAN JOURNAL

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

(2013) Salima Z. Ismail et al.   CRYSTAL GROWTH & DESIGN

Exploring the Experimental and Computed Crystal Energy Landscape of Olanzapine

(2013) Rajni M. Bhardwaj et al.   CRYSTAL GROWTH & DESIGN

Understanding the role of vibrations, exact exchange, and many-body van der Waals interactions in the cohesive properties of molecular crystals

(2013) Anthony M. Reilly et al.   JOURNAL OF CHEMICAL PHYSICS

Benchmarking of London Dispersion-Accounting Density Functional Theory Methods on Very Large Molecular Complexes

(2013) Tobias Risthaus et al.   Journal of Chemical Theory and Computation

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

(2013) Maria Baias et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Anharmonic vibrational properties in periodic systems: energy, electron-phonon coupling, and stress

(2013) Bartomeu Monserrat et al.   PHYSICAL REVIEW B

Constrained evolutionary algorithm for structure prediction of molecular crystals: methodology and applications

(2012) Qiang Zhu et al.   ACTA CRYSTALLOGRAPHICA SECTION B-STRUCTURAL SCIENCE

Python Materials Genomics (pymatgen): A robust, open-source python library for materials analysis

(2012) Shyue Ping Ong et al.   COMPUTATIONAL MATERIALS SCIENCE

CALYPSO: A method for crystal structure prediction

(2012) Yanchao Wang et al.   COMPUTER PHYSICS COMMUNICATIONS

Accidental Degeneracy in Crystalline Aspirin: New Insights from High-Level ab Initio Calculations

(2012) Shuhao Wen et al.   CRYSTAL GROWTH & DESIGN

Systematic conformational bias in small-molecule crystal structures is rare and explicable

(2012) Aurora J. Cruz-Cabeza et al.   CRYSTENGCOMM

The embedded many-body expansion for energetics of molecular crystals

(2012) P. J. Bygrave et al.   JOURNAL OF CHEMICAL PHYSICS

Perspective: Advances and challenges in treating van der Waals dispersion forces in density functional theory

(2012) Jiří Klimeš et al.   JOURNAL OF CHEMICAL PHYSICS

Van der Waals interactions in solids using the exchange-hole dipole moment model

(2012) A. Otero-de-la-Roza et al.   JOURNAL OF CHEMICAL PHYSICS

Crystal Polymorphism in Oxalyl Dihydrazide: Is Empirical DFT-D Accurate Enough?

(2012) Shuhao Wen et al.   Journal of Chemical Theory and Computation

Second-Order Møller–Plesset Perturbation Theory in the Condensed Phase: An Efficient and Massively Parallel Gaussian and Plane Waves Approach

(2012) Mauro Del Ben et al.   Journal of Chemical Theory and Computation

Uncovering Molecular Details of Urea Crystal Growth in the Presence of Additives

(2012) Matteo Salvalaglio et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Accurate and Efficient Method for Many-Body van der Waals Interactions

(2012) Alexandre Tkatchenko et al.   PHYSICAL REVIEW LETTERS

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

(2011) David A. Bardwell et al.   ACTA CRYSTALLOGRAPHICA SECTION B-STRUCTURAL SCIENCE

Uncovering Molecular Processes in Crystal Nucleation and Growth by Using Molecular Simulation

(2011) Jamshed Anwar et al.   ANGEWANDTE CHEMIE-INTERNATIONAL EDITION

Challenges for Density Functional Theory

(2011) Aron J. Cohen et al.   CHEMICAL REVIEWS

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

(2011) Sharmarke Mohamed et al.   INTERNATIONAL JOURNAL OF PHARMACEUTICS

Accurate Molecular Crystal Lattice Energies from a Fragment QM/MM Approach with On-the-Fly Ab Initio Force Field Parametrization

(2011) Shuhao Wen et al.   Journal of Chemical Theory and Computation

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

(2011) A. V. Kazantsev et al.   Journal of Chemical Theory and Computation

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

(2011) Matthew Habgood et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Van der Waals density functionals applied to solids

(2011) Jiří Klimeš et al.   PHYSICAL REVIEW B

Temperature-Accelerated Method for Exploring Polymorphism in Molecular Crystals Based on Free Energy

(2011) Tang-Qing Yu et al.   PHYSICAL REVIEW LETTERS

A consistent and accurate ab initio parametrization of density functional dispersion correction (DFT-D) for the 94 elements H-Pu

(2010) Stefan Grimme et al.   JOURNAL OF CHEMICAL PHYSICS

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

(2010) Sarah L. Price et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

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

(2009) Graeme M. Day et al.   ACTA CRYSTALLOGRAPHICA SECTION B-STRUCTURAL SCIENCE

Structure validation in chemical crystallography

(2009) Anthony L. Spek   ACTA CRYSTALLOGRAPHICA SECTION D-BIOLOGICAL CRYSTALLOGRAPHY

Knowledge-based H-bond prediction to aid experimental polymorph screening

(2009) Peter T. A. Galek et al.   CRYSTENGCOMM

How to quantify energy landscapes of solids

(2009) Artem R. Oganov et al.   JOURNAL OF CHEMICAL PHYSICS

Accurate Molecular Van Der Waals Interactions from Ground-State Electron Density and Free-Atom Reference Data

(2009) Alexandre Tkatchenko et al.   PHYSICAL REVIEW LETTERS

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

(2008) Sarah (Sally) L. Price   ACCOUNTS OF CHEMICAL RESEARCH

A Major Advance in Crystal Structure Prediction

(2008) Marcus A. Neumann et al.   ANGEWANDTE CHEMIE-INTERNATIONAL EDITION

The synthesis and structure–activity relationship of substituted N-phenyl anthranilic acid analogs as amyloid aggregation inhibitors

(2008) Lloyd J. Simons et al.   BIOORGANIC & MEDICINAL CHEMISTRY LETTERS

Mercury CSD 2.0– new features for the visualization and investigation of crystal structures

(2008) Clare F. Macrae et al.   JOURNAL OF APPLIED CRYSTALLOGRAPHY

Are Crystal Polymorphs Predictable? The Case of Sexithiophene

(2008) Raffaele Guido Della Valle et al.   JOURNAL OF PHYSICAL CHEMISTRY A

Tailor-Made Force Fields for Crystal-Structure Prediction

(2008) Marcus A. Neumann   JOURNAL OF PHYSICAL CHEMISTRY B

Insights into Current Limitations of Density Functional Theory

(2008) A. J. Cohen et al.   SCIENCE