scholarly journals Multigrid-Based Methodology for Implicit Solvation Models in Periodic DFT

2016 ◽  
Vol 12 (3) ◽  
pp. 1331-1341 ◽  
Author(s):  
Miquel Garcia-Ratés ◽  
Núria López
Keyword(s):  
Implicit Solvation ◽  
Solvation Models ◽  
Periodic Dft

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

Structures and infrared spectra of calcium phosphate clusters by ab initio methods with implicit solvation models

2018 ◽  
Vol 20 (1) ◽  
pp. 345-356 ◽  
Author(s):  
Tzu-Jen Lin ◽  
Cheng-Chau Chiu
Keyword(s):  
Calcium Phosphate ◽  
Ab Initio ◽  
Infrared Spectra ◽  
Ab Initio Methods ◽  
Implicit Solvation ◽  
Solvation Models ◽  
Stable Structures

We found alternative stable structures of Ca9(PO4)6 other than Posner's cluster in water.

scholarly journals Assessing the performance of implicit solvation models at a nucleic acid surface

2008 ◽  
Vol 10 (32) ◽  
pp. 4889 ◽  
Author(s):  
Feng Dong ◽  
Jason A. Wagoner ◽  
Nathan A. Baker
Keyword(s):  
Nucleic Acid ◽  
Implicit Solvation ◽  
Solvation Models

scholarly journals Domain decomposition for implicit solvation models

2013 ◽  
Vol 139 (5) ◽  
pp. 054111 ◽  
Author(s):  
Eric Cancès ◽  
Yvon Maday ◽  
Benjamin Stamm
Keyword(s):  
Domain Decomposition ◽  
Implicit Solvation ◽  
Solvation Models

Can cooperativity in hydrophobic association be reproduced correctly by implicit solvation models?

2002 ◽  
Vol 88 (1) ◽  
pp. 41-55 ◽  
Author(s):  
Cezary Czaplewski ◽  
Daniel R. Ripoll ◽  
Adam Liwo ◽  
Sylwia Rodziewicz-Motowid?o ◽  
Ryszard J. Wawak ◽  
...  
Keyword(s):  
Hydrophobic Association ◽  
Implicit Solvation ◽  
Solvation Models
Sign in / Sign up

Export Citation Format

Share Document