High-pressure behavior of bikitaite: An integrated theoretical and experimental approach

2002 ◽  
Vol 87 (10) ◽  
pp. 1415-1425 ◽  
Author(s):  
Orazio Ferro ◽  
Simona Quartieri ◽  
Giovanna Vezzalini ◽  
Ettore Fois ◽  
Aldo Gamba ◽  
...  
Keyword(s):  
High Pressure ◽  
Experimental Approach ◽  
Pressure Behavior

scholarly journals A Computational and Experimental Approach Linking Disorder, High-Pressure Behavior, and Mechanical Properties in UiO Frameworks

2016 ◽  
Vol 128 (7) ◽  
pp. 2447-2451 ◽  
Author(s):  
Claire L. Hobday ◽  
Ross J. Marshall ◽  
Colin F. Murphie ◽  
Jorge Sotelo ◽  
Tom Richards ◽  
...  
Keyword(s):  
Mechanical Properties ◽  
High Pressure ◽  
Experimental Approach ◽  
Pressure Behavior

scholarly journals A Computational and Experimental Approach Linking Disorder, High-Pressure Behavior, and Mechanical Properties in UiO Frameworks

2016 ◽  
Vol 55 (7) ◽  
pp. 2401-2405 ◽  
Author(s):  
Claire L. Hobday ◽  
Ross J. Marshall ◽  
Colin F. Murphie ◽  
Jorge Sotelo ◽  
Tom Richards ◽  
...  
Keyword(s):  
Mechanical Properties ◽  
High Pressure ◽  
Experimental Approach ◽  
Pressure Behavior

High pressure behavior of NpSe and NpTe

2003 ◽  
Vol 64 (1) ◽  
pp. 127-131 ◽  
Author(s):  
Prafulla K Jha ◽  
Sankar P Sanyal
Keyword(s):  
High Pressure ◽  
Pressure Behavior

scholarly journals Synthesis and high-pressure behavior ofNa0.3CoO2⋅1.3H2Oand related phases

2003 ◽  
Vol 68 (18) ◽  
Author(s):  
Sangmoon Park ◽  
Yongjae Lee ◽  
Arnie Moodenbaugh ◽  
Thomas Vogt
Keyword(s):  
High Pressure ◽  
Pressure Behavior

ChemInform Abstract: Structure, Elasticity, Thermodynamics and High Pressure Behavior of ZnB4O7and CdB4O7.

ChemInform ◽  
2012 ◽  
Vol 43 (49) ◽  
pp. no-no
Author(s):  
B. Winkler ◽  
A. G. Castellanos Guzman ◽  
L. Wiehl ◽  
L. Bayarjargal ◽  
V. Milman
Keyword(s):  
High Pressure ◽  
Pressure Behavior ◽  
Abstract Structure

scholarly journals Minimizing Polymorphic Risk Through Cooperative Computational and Experimental Exploration

2020 ◽  
Author(s):  
Christopher R. Taylor ◽  
Matthew T. Mulvee ◽  
Domonkos S. Perenyi ◽  
Michael R. Probert ◽  
Graeme Day ◽  
...  
Keyword(s):  
Crystal Structure ◽  
High Pressure ◽  
Structure Prediction ◽  
Experimental Approach ◽  
Significant Risk ◽  
Free Energy Calculations ◽  
Crystal Structure Prediction ◽  
Crystal Forms ◽  
Wide Range ◽  
Solid Form

<div> <p>We combine state-of-the-art computational crystal structure prediction (CSP) techniques with a wide range of experimental crystallization methods to understand and explore crystal structure in pharmaceuticals and minimize the risk of unanticipated late-appearing polymorphs. Initially, we demonstrate the power of CSP to rationalize the difficulty in obtaining polymorphs of the well-known pharmaceutical isoniazid and show that CSP provides the structure of the recently discovered, but unsolved, Form III of this drug despite there being only a single known form for almost 70 years. More dramatically, our blind CSP study predicts a significant risk of polymorphism for the related iproniazid. Employing a wide variety of experimental techniques, including high-pressure experiments, we experimentally obtained the first three known non-solvated crystal forms of iproniazid, all of which were successfully predicted in the CSP procedure. We demonstrate the power of CSP methods and free energy calculations to rationalize the observed elusiveness of the third form of iproniazid, the success of high-pressure experiments in obtaining it, and the ability of our synergistic computational-experimental approach to “de-risk” solid form landscapes.</p> </div>

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