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

Neural networks for local structure detection in polymorphic systems

(2013) Philipp Geiger et al.   JOURNAL OF CHEMICAL PHYSICS

Graph representation of protein free energy landscape

(2013) Minghai Li et al.   JOURNAL OF CHEMICAL PHYSICS

Local order parameters for use in driving homogeneous ice nucleation with all-atom models of water

(2012) Aleks Reinhardt et al.   JOURNAL OF CHEMICAL PHYSICS

A generalized solid-state nudged elastic band method

(2012) Daniel Sheppard et al.   JOURNAL OF CHEMICAL PHYSICS

Lattice instabilities in metallic elements

(2012) Göran Grimvall et al.   REVIEWS OF MODERN PHYSICS

Tetragonal polymorph of 5,5-dichlorobarbituric acid

(2011) Thomas Gelbrich et al.   ACTA CRYSTALLOGRAPHICA SECTION E-STRUCTURE REPORTS ONLINE

Constrained molecular dynamics in the isothermal-isobaric ensemble and its adaptation for adiabatic free energy dynamics

(2011) T. -Q. Yu et al.   European Physical Journal-Special Topics

Successful prediction of a model pharmaceutical in the fifth blind test of crystal structure prediction

(2011) Andrei V. Kazantsev et al.   INTERNATIONAL JOURNAL OF PHARMACEUTICS

Polymorph specific RMSD local order parameters for molecular crystals and nuclei: α-, β-, and γ-glycine

(2011) Nathan Duff et al.   JOURNAL OF CHEMICAL PHYSICS

A general set of order parameters for molecular crystals

(2011) Erik E. Santiso et al.   JOURNAL OF CHEMICAL PHYSICS

Temperature accelerated Monte Carlo (TAMC): a method for sampling the free energy surface of non-analytical collective variables

(2011) Giovanni Ciccotti et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

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

Modified single sweep method for reconstructing free-energy landscapes

(2009) M. Monteferrante et al.   MOLECULAR SIMULATION

A metadynamics-based approach to sampling crystallisation events

(2009) D. Quigley et al.   MOLECULAR SIMULATION

Single-sweep methods for free energy calculations

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

Metadynamics simulations of ice nucleation and growth

(2008) D. Quigley et al.   JOURNAL OF CHEMICAL PHYSICS

Accurate determination of crystal structures based on averaged local bond order parameters

(2008) Wolfgang Lechner et al.   JOURNAL OF CHEMICAL PHYSICS

Investigating the Polymorphism in PR179: A Combined Crystal Structure Prediction and Metadynamics Study

(2008) T. Zykova-Timan et al.   JOURNAL OF PHYSICAL CHEMISTRY B

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

The Thermal Stability of Lattice-Energy Minima of 5-Fluorouracil:  Metadynamics as an Aid to Polymorph Prediction

(2008) Panagiotis G. Karamertzanis et al.   JOURNAL OF PHYSICAL CHEMISTRY B

Crystal structure prediction from first principles

(2008) Scott M. Woodley et al.   NATURE MATERIALS

Triple fcc-bcc-liquid point on the Xe phase diagram determined by theN-phase method

(2008) Anatoly B. Belonoshko   PHYSICAL REVIEW B

Predicting Structure of Molecular Crystals from First Principles

(2008) Rafał Podeszwa et al.   PHYSICAL REVIEW LETTERS