Current approaches to predicting molecular organic crystal structures
GM Day - Crystallography Reviews, 2011 - Taylor & Francis
Considerable effort has been invested in develo** methods for predicting the crystalline
structure (s) of a given compound, ideally starting from no more than a structural formula of …
structure (s) of a given compound, ideally starting from no more than a structural formula of …
Engineering of pharmaceutical materials: an industrial perspective
K Chow, HHY Tong, S Lum, AHL Chow - Journal of pharmaceutical …, 2008 - Elsevier
Crystal engineering provides a rational approach to solving formulation, processing and
product performance problems. This review discusses how the concept of crystal …
product performance problems. This review discusses how the concept of crystal …
Static and lattice vibrational energy differences between polymorphs
A computational study of 1061 experimentally determined crystal structures of 508
polymorphic organic molecules has been performed with state-of-the-art lattice energy …
polymorphic organic molecules has been performed with state-of-the-art lattice energy …
Monte Carlo methods in materials studio
RLC Akkermans, NA Spenley… - Molecular Simulation, 2013 - Taylor & Francis
We survey the use of the Monte Carlo method within the Materials Studio application, which
integrates a large number of modules for molecular simulation. Several of these modules …
integrates a large number of modules for molecular simulation. Several of these modules …
[PDF][PDF] Towards crystal structure prediction of complex organic compounds–a report on the fifth blind test
Following on from the success of the previous crystal structure prediction blind tests
(CSP1999, CSP2001, CSP2004 and CSP2007), a fifth such collaborative project (CSP2010) …
(CSP1999, CSP2001, CSP2004 and CSP2007), a fifth such collaborative project (CSP2010) …
Machine learning for the structure–energy–property landscapes of molecular crystals
Molecular crystals play an important role in several fields of science and technology. They
frequently crystallize in different polymorphs with substantially different physical properties …
frequently crystallize in different polymorphs with substantially different physical properties …
[PDF][PDF] A third blind test of crystal structure prediction
GM Day, WDS Motherwell, HL Ammon… - … Section B: Structural …, 2005 - journals.iucr.org
Following the interest generated by two previous blind tests of crystal structure prediction
(CSP1999 and CSP2001), a third such collaborative project (CSP2004) was hosted by the …
(CSP1999 and CSP2001), a third such collaborative project (CSP2004) was hosted by the …
Significant progress in predicting the crystal structures of small organic molecules–a report on the fourth blind test
We report on the organization and outcome of the fourth blind test of crystal structure
prediction, an international collaborative project organized to evaluate the present state in …
prediction, an international collaborative project organized to evaluate the present state in …
Introduction to materials studio software for the atomistic-scale simulations
We survey the atomistic simulations using Materials Studio (MS) software, which integrates
many modules for molecular dynamics (MD) simulation. These modules are first used to …
many modules for molecular dynamics (MD) simulation. These modules are first used to …
Modelling organic crystal structures using distributed multipole and polarizability-based model intermolecular potentials
SL Price, M Leslie, GWA Welch, M Habgood… - Physical Chemistry …, 2010 - pubs.rsc.org
Crystal structure prediction for organic molecules requires both the fast assessment of
thousands to millions of crystal structures and the greatest possible accuracy in their relative …
thousands to millions of crystal structures and the greatest possible accuracy in their relative …