Anthony M. Reilly

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An accurate determination of the electron correlation energy is an essential prerequisite for describing the structure, stability, and function in a wide variety of systems. Therefore, the development of efficient approaches for the calculation of the correlation energy (and hence the dispersion energy as well) is essential and such methods can be coupled(More)
The near endless possibilities for assembling molecular materials has long posed a difficult challenge for theory. All crystal-structure prediction methods acknowledge the crucial contribution of van der Waals or dispersion interactions, but few go beyond a pairwise additive description of dispersion, ignoring its many-body nature. Here we use two databases(More)
Submitted for the MAR12 Meeting of The American Physical Society The Role of Many-Body Dispersion Interactions in Molecular Crystal Polymorphism LESLIE LEISEROWITZ, Weizmann Institute of Science, Rehovoth, Israel, NOA MAROM, Institute for Computational Engineering and Sciences, The University of Texas at Austin, ROBERT A. DISTASIO, JR., Department of(More)
Bohdan Schatschneider,1 Jian-Jie Liang,2 Anthony M. Reilly,3 Noa Marom,4 Guo-Xu Zhang,3 and Alexandre Tkatchenko3,* 1The Pennsylvania State University, Fayette, The Eberly Campus, Lemont Furnace, Pennsylvania 15456, USA 2Accelrys Inc., 10188 Telesis Court, Suite 100, San Diego, California 92121, USA 3Fritz-Haber-Institut der Max-Planck-Gesellschaft,(More)
Aspirin has been used and studied for over a century but has only recently been shown to have an additional polymorphic form, known as form II. Since the two observed solid forms of aspirin are degenerate in terms of lattice energy, kinetic effects have been suggested to determine the metastability of the less abundant form II. Here, first-principles(More)
The development and application of computational methods for studying molecular crystals, particularly density-functional theory (DFT), is a large and ever-growing field, driven by their numerous applications. Here we expand on our recent study of the importance of many-body van der Waals interactions in molecular crystals [A. M. Reilly and A. Tkatchenko,(More)
Over the past 15 years progress in predicting crystal structures of small organic molecules has been charted by a series of blind tests hosted by the Cambridge Crystallographic Data Centre. This letter announces a sixth blind test to take place between September 2014 and August 2015, giving details of the target systems and the revised procedure. We hope(More)
Molecular-dynamics-derived numerical probability density functions (PDFs) have been used to illustrate the effect of different models for thermal motion on the parameters refined in a crystal structure determination. Specifically, anharmonic curved or asymmetric PDFs have been modelled using the traditional harmonic approximation and the anharmonic(More)
In recent years there has been considerable interest in chalcogen and hydrogen bonding involving Se atoms, but a general understanding of their nature and behaviour has yet to emerge. In the present work, the hydrogen-bonding ability and nature of Se atoms in selenourea derivatives, selenoamides and selones has been explored using analysis of the Cambridge(More)
Two new anharmonic forms for the Debye-Waller factor, aimed at modelling curvilinear and asymmetric motion, have been introduced. These forms permit the refinement of structures with these types of anharmonic motion using a small number of additional parameters. Molecular-dynamics-derived numerical probability density functions (PDFs) have been used to(More)