Quantum-mechanical computations on the electronic structure of trans-resveratrol and trans-piceatannol: a theoretical study of the stacking interactions in trans-resveratrol dimers

2012 ◽  
Vol 18 (7) ◽  
pp. 3255-3266 ◽  
Author(s):  
Damian Mikulski ◽  
Marcin Molski
Keyword(s):  
Electronic Structure ◽  
Theoretical Study ◽  
Quantum Mechanical ◽  
Stacking Interactions ◽  
In Trans ◽  
Quantum Mechanical Computations

The impact of molecular stacking interactions on the electronic structure and charge transport properties in distyrylbenzene (DSB-) based D–A complexes: a theoretical study

RSC Advances ◽  
2015 ◽  
Vol 5 (59) ◽  
pp. 47681-47691 ◽  
Author(s):  
Xi Chen ◽  
Fu-Quan Bai ◽  
Hai-Tao Wang ◽  
Hong-Xing Zhang ◽  
Yongan Tang
Keyword(s):  
Density Functional Theory ◽  
Optical Properties ◽  
Electronic Structure ◽  
Charge Transport ◽  
Density Functional ◽  
Theoretical Study ◽  
Stacking Interactions ◽  
Functional Theory ◽  
The Impact ◽  
Molecular Stacking

Comparison and prediction of the D–A configuration and electrical/optical properties of three mixed-stack D–A cocrystal complexes have been investigated by density functional theory.

scholarly journals Quantum algorithm for alchemical optimization in material design

2021 ◽  
Author(s):  
Panagiotis Kl. Barkoutsos ◽  
Fotios Gkritsis ◽  
Pauline J. Ollitrault ◽  
Igor O. Sokolov ◽  
Stefan Woerner ◽  
...  
Keyword(s):  
Electronic Structure ◽  
Drug Discovery ◽  
Chemical Composition ◽  
Quantum Algorithm ◽  
Material Design ◽  
Quantum Mechanical ◽  
Near Future

‘Alchemical’ quantum algorithm for the simultaneous optimisation of chemical composition and electronic structure for material design. By exploiting quantum mechanical principles this approach will boost drug discovery in the near future.

Quantum mechanical computations on very large molecular systems: The local self-consistent field method

1994 ◽  
Vol 15 (3) ◽  
pp. 269-282 ◽  
Author(s):  
Vincent Théry ◽  
Daniel Rinaldi ◽  
Jean-Louis Rivail ◽  
Bernard Maigret ◽  
György G. Ferenczy
Keyword(s):  
Field Method ◽  
Quantum Mechanical ◽  
Molecular Systems ◽  
Consistent Field ◽  
Self Consistent ◽  
Self Consistent Field ◽  
Quantum Mechanical Computations

Comment on “Pressure-induced structural and valence transition in AgO” by C. Hou, J. Botana, X. Zhang, X. Wang and M. Miao, Phys. Chem. Chem. Phys., 2016, 18, 15322

2016 ◽  
Vol 18 (46) ◽  
pp. 31973-31974 ◽  
Author(s):  
Mariana Derzsi ◽  
Wojciech Grochala
Keyword(s):  
Electronic Structure ◽  
Recent Article ◽  
Theoretical Study ◽  
Mixed Valence ◽  
Chem Phys ◽  
External Pressure ◽  
Valence Transition ◽  
Mixed Valence Compound ◽  
Phys Chem Chem Phys

The recent article by Hou et al. has focused on a theoretical study of mixed valence compound AgO in order to elucidate the nature of the electronic structure of this system as a function of external pressure.

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