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

Convergence Properties of Crystal Structure Prediction by Quasi-Random Sampling

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

Facts and fictions about polymorphism

(2015) Aurora J. Cruz-Cabeza et al.   CHEMICAL SOCIETY REVIEWS

Evaluation of All-Atom Force Fields for Anthracene Crystal Growth

(2015) Peter Grančič et al.   CRYSTAL GROWTH & DESIGN

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

(2015) Kreshnik Hoxha et al.   CRYSTENGCOMM

Static and lattice vibrational energy differences between polymorphs

(2015) Jonas Nyman et al.   CRYSTENGCOMM

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

(2015) Stefan Grimme et al.   JOURNAL OF CHEMICAL PHYSICS

Evaluation of the OPLS-AA Force Field for the Study of Structural and Energetic Aspects of Molecular Organic Crystals

(2015) Carlos E. S. Bernardes et al.   JOURNAL OF PHYSICAL CHEMISTRY A

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

(2015) Rebecca Sure et al.   ChemistryOpen

Benchmarking Calculated Lattice Parameters and Energies of Molecular Crystals Using van der Waals Density Functionals

(2014) Damien J. Carter et al.   Journal of Chemical Theory and Computation

DFT-D3 Study of Some Molecular Crystals

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

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

(2014) Jan Gerit Brandenburg et al.   Journal of Physical Chemistry Letters

Predicted crystal energy landscapes of porous organic cages

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

Assessing the performance of density functional theory in optimizing molecular crystal structure parameters

(2014) Jack Binns 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

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

A benchmark for non-covalent interactions in solids

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

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

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

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

Current approaches to predicting molecular organic crystal structures

(2011) Graeme M. Day   Crystallography Reviews

Pressure as a tool in crystal engineering: inducing a phase transition in a high-Z′ structure

(2010) Russell D. L. Johnstone et al.   CRYSTENGCOMM

A First Principles Development of a General Anisotropic Potential for Polycyclic Aromatic Hydrocarbons

(2010) Tim S. Totton et al.   Journal of Chemical Theory and Computation

Predicting Organic Crystal Lattice Energies with Chemical Accuracy

(2010) Gregory J. O. Beran et al.   Journal of Physical Chemistry Letters

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

A Major Advance in Crystal Structure Prediction

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

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

(2008) Timothy G. Cooper et al.   Journal of Chemical Theory and Computation

Is the Induction Energy Important for Modeling Organic Crystals?

(2008) Gareth W. A. Welch et al.   Journal of Chemical Theory and Computation

Tailor-Made Force Fields for Crystal-Structure Prediction

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