Results 201 to 210 of about 1,602 (228)

Ab Initio Molecular Crystal Structures, Spectra, and Phase Diagrams

Accounts of Chemical Research, 2014
Conspectus Molecular crystals are chemists' solids in the sense that their structures and properties can be understood in terms of those of the constituent molecules merely perturbed by a crystalline environment. They form a large and important class of solids including ices of atmospheric species, drugs, explosives, and even some organic ...
So, Hirata, Kandis, Gilliard, Xiao, He, Jinjin, Li, Olaseni, Sode   +4 more
openaire   +2 more sources

Ab initio modeling of alloy phase equilibria

2007
In this chapter we provide an overview of the methodologies underlying first-principles (or ab initio) calculations of alloy phase stability, and provide examples intended to illustrate their capabilities and accuracy. The calculations of the thermodynamic properties of elemental solids and ordered compounds, as well as alloy phases with dilute and ...
Axel van de Walle, Gautam Ghosh, Mark Asta   +2 more
openaire   +1 more source

Ab initio – phase diagram of NaBH4

Solid State Communications, 2006
Geunsik Lee, Jin-Yang Lee, Jai Sam Kim
openaire   +1 more source

Ab initiophasing

2012
G. M. Sheldrick, C. J. Gilmore, H. A. Hauptman, C. M. Weeks, R. Miller, I. Usón   +5 more
openaire   +1 more source

Ab Initio Phasing at Resolution Higher Than Experimental Resolution

Acta Crystallographica Section D: Biological Crystallography, 2005
Giovanni Luca Cascarano, Benedetta Carrozzini, Rocco Caliandro   +2 more
exaly  

Accelerating Ab Initio Phasing With De Novo Models

Acta Crystallographica Section D: Biological Crystallography, 2011
Kam Y J Zhang, Francois Berenger, Rojan Shrestha   +2 more
exaly  

A Fragmentation and Reassembly Method for Ab Initio Phasing

Acta Crystallographica Section D: Biological Crystallography, 2015
Kam Y J Zhang, Rojan Shrestha
exaly  

Connectivity-Based Ab Initio Phasing: From Low Resolution to a Secondary Structure

Acta Crystallographica Section D: Biological Crystallography, 2003
Natalia L. Lunina, Vladimir Y. Lunin, A Urzhumtsev   +2 more
exaly  

Connectivity-Based Ab Initio Phasing at Different Solvent Levels

Acta Crystallographica Section D: Biological Crystallography, 2003
Natalia L. Lunina, Vladimir Y. Lunin, A Urzhumtsev   +2 more
exaly  

Advances in Ab Initio Protein Phasing by Patterson Deconvolution Techniques

Journal of Applied Crystallography, 2007
Giovanni Luca Cascarano, Benedetta Carrozzini, Rocco Caliandro   +2 more
exaly