Determination of the ionization energy and the electron affinity of organic molecular crystals from first-principles: dependence on the molecular orientation at the surface

2020 ◽  
Vol 59 (3) ◽  
pp. 031002
Author(s):  
Susumu Yanagisawa
Keyword(s):  
Electron Affinity ◽  
First Principles ◽  
Ionization Energy ◽  
Molecular Orientation ◽  
Molecular Crystals ◽  
Organic Molecular Crystals

scholarly journals Toward polarizable AMOEBA thermodynamics at fixed charge efficiency using a dual force field approach: application to organic crystals

2016 ◽  
Vol 18 (44) ◽  
pp. 30313-30322 ◽  
Author(s):  
Ian J. Nessler ◽  
Jacob M. Litman ◽  
Michael J. Schnieders
Keyword(s):  
Potential Energy ◽  
First Principles ◽  
Molecular Crystals ◽  
Organic Crystals ◽  
Energy Functions ◽  
Potential Energy Functions ◽  
Field Approach ◽  
Organic Molecular Crystals ◽  
Engineering Sciences ◽  
Chemical Material

First principles prediction of the structure, thermodynamics and solubility of organic molecular crystals, which play a central role in chemical, material, pharmaceutical and engineering sciences, challenges both potential energy functions and sampling methodologies.

scholarly journals Determination of screened Coulomb repulsion energies in organic molecular crystals: A real space approach

2010 ◽  
Vol 405 (11) ◽  
pp. S185-S187 ◽  
Author(s):  
Laura Cano-Cortés ◽  
Andreas Dolfen ◽  
Jaime Merino ◽  
Erik Koch
Keyword(s):  
Molecular Crystals ◽  
Coulomb Repulsion ◽  
Real Space ◽  
Organic Molecular Crystals ◽  
Space Approach
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