Materials Science Forum

Paper Title	Page
Preface
Advanced Input Files & Parametric Quantitative Analysis Using Topas Authors: John S.O. Evans	1
Problem Solving with the TOPAS Macro Language: Corrections and Constraints in Simulated Annealing and Rietveld Refinement Authors: Pamela S. Whitfield, Isobel J. Davidson, Lyndon D. Mitchell, Siobhan A. Wilson, Stuart J. Mills	11
Robust Refinement as Implemented in TOPAS Authors: Kevin H. Stone, P.W. Stephens	27
In Situ Diffraction Studies: Thermal Decomposition of a Natural Plumbojarosite and the Development of Rietveld-Based Data Analysis Techniques Authors: Ian C. Madsen, Ian E. Grey, Stuart J. Mills	37
Molecular Motion by Refinement of TLS Matrices from High Resolution Laboratory Powder Diffraction Data: Implementation in the Program TOPAS and Application to Crystalline Naphthalene Authors: Ivan Halasz, Robert E. Dinnebier	65
Simulated Annealing Approach for Global Minimum Verification in Modeling of Pressure-Volume Dependence by Equations of State Obtained by High-Pressure Diffraction Authors: Ivan Halasz, Robert E. Dinnebier	71
Direct Access to the Order Parameter: Parameterized Symmetry Modes and Rigid Body Movements as a Function of Temperature Authors: Melanie Müller, Robert E. Dinnebier, Naveed Z. Ali, Branton J. Campbell, Martin Jansen	79
“Powder 3D Parametric”- A program for Automated Sequential and Parametric Rietveld Refinement Using Topas Authors: Paneerselvam Rajiv, Robert E. Dinnebier, Martin Jansen	97
MEM Calculations on Apatites Containing Peroxide Using BAYMEM and TOPAS Authors: Ali Samy, Robert E. Dinnebier, Pavel E. Kazin, Sander van Smaalen, Martin Jansen	105

Paper Title

Page

Advanced Input Files & Parametric Quantitative Analysis Using Topas

Authors: John S.O. Evans

Problem Solving with the TOPAS Macro Language: Corrections and Constraints in Simulated Annealing and Rietveld Refinement

Authors: Pamela S. Whitfield, Isobel J. Davidson, Lyndon D. Mitchell, Siobhan A. Wilson, Stuart J. Mills

Robust Refinement as Implemented in TOPAS

Authors: Kevin H. Stone, P.W. Stephens

In Situ Diffraction Studies: Thermal Decomposition of a Natural Plumbojarosite and the Development of Rietveld-Based Data Analysis Techniques

Authors: Ian C. Madsen, Ian E. Grey, Stuart J. Mills

Molecular Motion by Refinement of TLS Matrices from High Resolution Laboratory Powder Diffraction Data: Implementation in the Program TOPAS and Application to Crystalline Naphthalene

Authors: Ivan Halasz, Robert E. Dinnebier

Simulated Annealing Approach for Global Minimum Verification in Modeling of Pressure-Volume Dependence by Equations of State Obtained by High-Pressure Diffraction

Authors: Ivan Halasz, Robert E. Dinnebier

Direct Access to the Order Parameter: Parameterized Symmetry Modes and Rigid Body Movements as a Function of Temperature

Authors: Melanie Müller, Robert E. Dinnebier, Naveed Z. Ali, Branton J. Campbell, Martin Jansen

“Powder 3D Parametric”- A program for Automated Sequential and Parametric Rietveld Refinement Using Topas

Authors: Paneerselvam Rajiv, Robert E. Dinnebier, Martin Jansen

MEM Calculations on Apatites Containing Peroxide Using BAYMEM and TOPAS

Authors: Ali Samy, Robert E. Dinnebier, Pavel E. Kazin, Sander van Smaalen, Martin Jansen

105

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Extending the Reach of Powder Diffraction Modelling