Exploring polymorphism of benzene and naphthalene with free energy based enhanced molecular dynamics

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

(2016) Anthony M. Reilly et al.   Acta Crystallographica Section B-Structural Science Crystal Engineering and Materials

First principles study of the electronic structure and phonon dispersion of naphthalene under pressure

(2015) I.A. Fedorov et al.   JOURNAL OF PHYSICS AND CHEMISTRY OF SOLIDS

PLATONSQUEEZE: a tool for the calculation of the disordered solvent contribution to the calculated structure factors

(2015) Anthony L. Spek   Acta Crystallographica Section C-Structural Chemistry

Order-parameter-aided temperature-accelerated sampling for the exploration of crystal polymorphism and solid-liquid phase transitions

(2014) Tang-Qing Yu et al.   JOURNAL OF CHEMICAL PHYSICS

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

(2014) J. Yang et al.   SCIENCE

Microscopic mechanisms of equilibrium melting of a solid

(2014) A. Samanta et al.   SCIENCE

High-pressure structural properties of naphthalene up to 6 GPa

(2014) Anna Y. Likhacheva et al.   JOURNAL OF APPLIED CRYSTALLOGRAPHY

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

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

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

Measure-preserving integrators for molecular dynamics in the isothermal–isobaric ensemble derived from the Liouville operator

(2010) Tang-Qing Yu et al.   CHEMICAL PHYSICS

Association CH···π and No van der Waals Contacts at the Lowest Limits of Crystalline Benzene I and II Stability Regions†

(2010) Andrzej Katrusiak et al.   CRYSTAL GROWTH & DESIGN

Directing role of functional groups in selective generation of C–H⋯π interactions: In situ cryo-crystallographic studies on benzyl derivatives

(2010) Susanta K. Nayak et al.   CRYSTENGCOMM

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

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

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

Single-sweep methods for free energy calculations

(2008) Luca Maragliano et al.   JOURNAL OF CHEMICAL PHYSICS

Efficient and Direct Generation of Multidimensional Free Energy Surfaces via Adiabatic Dynamics without Coordinate Transformations

(2008) Jerry B. Abrams et al.   JOURNAL OF PHYSICAL CHEMISTRY B

Predicting Structure of Molecular Crystals from First Principles

(2008) Rafał Podeszwa et al.   PHYSICAL REVIEW LETTERS