Origin of the Magnetic Bistability in Molecule-Based Magnets: A First-Principles Bottom-Up Study of the TTTA Crystal

2010 ◽  
Vol 132 (50) ◽  
pp. 17817-17830 ◽  
Author(s):  
Caroline S. Clarke ◽  
Joaquim Jornet-Somoza ◽  
Fernando Mota ◽  
Juan J. Novoa ◽  
Mercè Deumal
Keyword(s):  
First Principles ◽  
Bottom Up

Direct versus Mediated Through-Space Magnetic Interactions: A First Principles, Bottom-Up Reinvestigation of the Magnetism of the Pyridyl-Verdazyl:Hydroquinone Molecular Co-Crystal

2006 ◽  
Vol 12 (15) ◽  
pp. 3995-4005 ◽  
Author(s):  
Joaquim Jornet ◽  
Mercè Deumal ◽  
Jordi Ribas-Ariño ◽  
Michael J. Bearpark ◽  
Michael A. Robb ◽  
...  
Keyword(s):  
First Principles ◽  
Magnetic Interactions ◽  
Bottom Up

Global investigation of potential energy surfaces for the pyrolysis of C1–C3 hydrocarbons: toward the development of detailed kinetic models from first principles

2015 ◽  
Vol 17 (41) ◽  
pp. 27789-27805 ◽  
Author(s):  
Mikhail N. Ryazantsev ◽  
Adeel Jamal ◽  
Satoshi Maeda ◽  
Keiji Morokuma
Keyword(s):  
Potential Energy ◽  
First Principles ◽  
Kinetic Models ◽  
Potential Energy Surfaces ◽  
Computational Investigation ◽  
Bottom Up ◽  
Energy Surfaces

Detailed kinetic models (DKMs) are the most fundamental “bottom-up” approaches to computational investigation of the pyrolysis and oxidation of fuels.

Multilayered silicene: the bottom-up approach for a weakly relaxed Si(111) with Dirac surface states

Nanoscale ◽  
2015 ◽  
Vol 7 (38) ◽  
pp. 15880-15885 ◽  
Author(s):  
Huixia Fu ◽  
Lan Chen ◽  
Jian Chen ◽  
Jinglan Qiu ◽  
Zijing Ding ◽  
...  
Keyword(s):  
Scanning Tunneling Microscopy ◽  
First Principles ◽  
Van Der Waals ◽  
Surface States ◽  
Scanning Tunneling ◽  
Diamond Structure ◽  
Tunneling Microscopy ◽  
Bottom Up

Combining first principles investigations and scanning tunneling microscopy, we identify that the presumable van der Waals packed multilayered silicene sheets spontaneously transform into a diamond-structure bulk Si film due to strong interlayer couplings.

Stable nanoporous alkali halide polymorphs: a first principles bottom-up study

2008 ◽  
Vol 18 (48) ◽  
pp. 5871 ◽  
Author(s):  
W. Sangthong ◽  
J. Limtrakul ◽  
F. Illas ◽  
S. T. Bromley
Keyword(s):  
First Principles ◽  
Alkali Halide ◽  
Bottom Up
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