scholarly journals Implementation of INDO/SCI with COSMO Implicit Solvation and Benchmarking for Solvatochromic Shifts

2016 ◽  
Vol 120 (49) ◽  
pp. 9878-9885 ◽  
Author(s):  
Rebecca L. Gieseking ◽  
Mark A. Ratner ◽  
George C. Schatz
Keyword(s):  
Implicit Solvation ◽  
Solvatochromic Shifts

Solvatochromic shifts of triplet-triplet transitions of acridine and phenazine

1988 ◽  
Vol 149 (2) ◽  
pp. 150-154 ◽  
Author(s):  
J.I. Del Barrio ◽  
J.R. Rebato ◽  
F.M.G. -Tablas
Keyword(s):  
Solvatochromic Shifts

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

Estimation of Excited State Dipolemoments from Solvatochromic Shifts–Effect of pH

2014 ◽  
Vol 24 (2) ◽  
pp. 599-612 ◽  
Author(s):  
J. Jayabharathi ◽  
V. Kalaiarasi ◽  
V. Thanikachalam ◽  
K. Jayamoorthy
Keyword(s):  
Excited State ◽  
Effect Of Ph ◽  
Solvatochromic Shifts

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

scholarly journals Explicit versus Implicit Solvation Effects on the First Hyperpolarizability of an Organic Biphotochrome

2015 ◽  
Vol 119 (21) ◽  
pp. 5496-5503 ◽  
Author(s):  
Jean Quertinmont ◽  
Benoît Champagne ◽  
Frédéric Castet ◽  
Marcelo Hidalgo Cardenuto
Keyword(s):  
First Hyperpolarizability ◽  
Implicit Solvation ◽  
Solvation Effects
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