scholarly journals Implicit Solvation Methods for Catalysis at Electrified Interfaces

2021 ◽  
Author(s):  
Stefan Ringe ◽  
Nicolas G. Hörmann ◽  
Harald Oberhofer ◽  
Karsten Reuter
Keyword(s):  
Implicit Solvation ◽  
Electrified Interfaces

scholarly journals Understanding electrified interfaces

2021 ◽  
Author(s):  
Stephan N. Steinmann ◽  
Zhi Wei Seh
Keyword(s):  
Electrified Interfaces

Directing the Assembly of Charged Organic Molecules by a Hydrophilic−Hydrophobic Nanostructured Monolayer at Electrified Interfaces

Nano Letters ◽  
2008 ◽  
Vol 8 (4) ◽  
pp. 1163-1168 ◽  
Author(s):  
Andrey S. Klymchenko ◽  
Shuhei Furukawa ◽  
Mark Van der Auweraer ◽  
Klaus Müllen ◽  
Steven De Feyter
Keyword(s):  
Organic Molecules ◽  
Electrified Interfaces

scholarly journals Excited-states of a rhenium carbonyl diimine complex: solvation models, spin–orbit coupling, and vibrational sampling effects

2017 ◽  
Vol 19 (40) ◽  
pp. 27240-27250 ◽  
Author(s):  
Sebastian Mai ◽  
Hugo Gattuso ◽  
Maria Fumanal ◽  
Aurora Muñoz-Losa ◽  
Antonio Monari ◽  
...  
Keyword(s):  
Absorption Spectra ◽  
Excited States ◽  
Orbit Coupling ◽  
Spin Orbit Coupling ◽  
Spin Orbit ◽  
Implicit Solvation ◽  
Td Dft ◽  
Rhenium Carbonyl ◽  
Solvation Models ◽  
P Absorption

Absorption spectra of [Re(CO)3(imidazole)(phenanthroline)]+ were computed using TD-DFT with QM/MM, frozen-density embedding, and implicit solvation models.

Transferability of Local Density-Assisted Implicit Solvation Models for Homogeneous Fluid Mixtures

2019 ◽  
Vol 15 (5) ◽  
pp. 2881-2895 ◽  
Author(s):  
David Rosenberger ◽  
Tanmoy Sanyal ◽  
M. Scott Shell ◽  
Nico F. A. van der Vegt
Keyword(s):  
Local Density ◽  
Implicit Solvation ◽  
Homogeneous Fluid ◽  
Fluid Mixtures ◽  
Solvation Models

scholarly journals Coupling the Level-Set Method with Molecular Mechanics for Variational Implicit Solvation of Nonpolar Molecules

2009 ◽  
Vol 5 (2) ◽  
pp. 257-266 ◽  
Author(s):  
Li-Tien Cheng ◽  
Yang Xie ◽  
Joachim Dzubiella ◽  
J. Andrew McCammon ◽  
Jianwei Che ◽  
...  
Keyword(s):  
Molecular Mechanics ◽  
Level Set Method ◽  
Level Set ◽  
Implicit Solvation ◽  
Nonpolar Molecules
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