A Study on the Design of High-Stength Titanium Alloys Using DV-Xα Molecular Orbital Method

2011 ◽  
Vol 49 (9) ◽  
Keyword(s):  
Titanium Alloys ◽  
Molecular Orbital ◽  
Orbital Method ◽  
Molecular Orbital Method

Effect of Heat Treatment in the Structure and Microstructure of Ti-15Zr-XMo Alloys

2015 ◽  
Vol 365 ◽  
pp. 305-310 ◽  
Author(s):  
Diego Rafael Nespeque Correa ◽  
Pedro Akira Bazaglia Kuroda ◽  
M.L. Lourenço ◽  
Carlos Roberto Grandini
Keyword(s):  
Heat Treatment ◽  
Theoretical Prediction ◽  
Titanium Alloys ◽  
Molecular Orbital ◽  
Orbital Method ◽  
Molecular Orbital Method ◽  
Industry Applications ◽  
Hot Rolled ◽  
Structure And Microstructure

Titanium alloys present favorable properties to industry applications that depend on their composition and microstructure. Adding alloy elements and thermomechanical treatments can change the microstructure of titanium alloys. In this paper, Ti-15Zr alloys with different molybdenum quantities were prepared and hot-rolled, having been previously subjected to homogenizing heat treatment. The results showed that the microstructure of the alloys was sensible to heat treatment, in accordance with the theoretical prediction from the molecular orbital method.

Simulations of Chemical Reactions with the Frozen Domain Formulation of the Fragment Molecular Orbital Method

2015 ◽  
Vol 11 (7) ◽  
pp. 3053-3064 ◽  
Author(s):  
Hiroya Nakata ◽  
Dmitri G. Fedorov ◽  
Takeshi Nagata ◽  
Kazuo Kitaura ◽  
Shinichiro Nakamura
Keyword(s):  
Molecular Orbital ◽  
Chemical Reactions ◽  
Orbital Method ◽  
Molecular Orbital Method ◽  
Fragment Molecular Orbital

Extension of the fragment molecular orbital method to treat large open-shell systems in solution

2015 ◽  
Vol 635 ◽  
pp. 86-92 ◽  
Author(s):  
Hiroya Nakata ◽  
Dmitri G. Fedorov ◽  
Kazuo Kitaura ◽  
Shinichiro Nakamura
Keyword(s):  
Molecular Orbital ◽  
Open Shell ◽  
Orbital Method ◽  
Molecular Orbital Method ◽  
Fragment Molecular Orbital

scholarly journals Molecular Interactions between Estrogen Receptor and Its Ligand Studied by the ab Initio Fragment Molecular Orbital Method

2006 ◽  
Vol 110 (47) ◽  
pp. 24276-24276 ◽  
Author(s):  
Kaori Fukuzawa ◽  
Yuji Mochizuki ◽  
Shigenori Tanaka ◽  
Kazuo Kitaura ◽  
Tatsuya Nakano
Keyword(s):  
Estrogen Receptor ◽  
Ab Initio ◽  
Molecular Orbital ◽  
Molecular Interactions ◽  
Orbital Method ◽  
Molecular Orbital Method ◽  
Fragment Molecular Orbital
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