How Well Does a Solvated Octa-acid Capsule Shield the Embedded Chromophore? A Computational Analysis Based on an Anisotropic Dielectric Continuum Model

Huseyin Aksu; Suranjan K. Paul; John M. Herbert; Barry D. Dunietz

doi:10.1021/acs.jpcb.0c04032

How Well Does a Solvated Octa-acid Capsule Shield the Embedded Chromophore? A Computational Analysis Based on an Anisotropic Dielectric Continuum Model

The Journal of Physical Chemistry B ◽

10.1021/acs.jpcb.0c04032 ◽

2020 ◽

Vol 124 (32) ◽

pp. 6998-7004

Author(s):

Huseyin Aksu ◽

Suranjan K. Paul ◽

John M. Herbert ◽

Barry D. Dunietz

Keyword(s):

Continuum Model ◽

Computational Analysis ◽

Anisotropic Dielectric ◽

Octa Acid ◽

Dielectric Continuum ◽

Dielectric Continuum Model

Monte Carlo simulation of an inhomogeneous dielectric continuum model for B-DNA

Physical Chemistry Chemical Physics ◽

10.1039/b508393a ◽

2005 ◽

Vol 7 (19) ◽

pp. 3486 ◽

Cited By ~ 4

Author(s):

Scott Grandison ◽

Robert Penfold ◽

Jean-Marc Vanden-Broeck

Keyword(s):

Monte Carlo Simulation ◽

Monte Carlo ◽

Continuum Model ◽

Inhomogeneous Dielectric ◽

Dielectric Continuum ◽

Dielectric Continuum Model

RELIABILITY AND LIMITATIONS OF DIELECTRIC CONTINUUM MODEL FOR IONIC MOBILITY IN SUBCRITICAL LIQUID METHANOL AND WATER

Superionic Conductor Physics ◽

10.1142/9789812706904_0007 ◽

2007 ◽

Cited By ~ 1

Author(s):

KAZUYASU IBUKI ◽

TAKA-AKI HOSHINA ◽

MASAKATSU UENO

Keyword(s):

Continuum Model ◽

Ionic Mobility ◽

Dielectric Continuum ◽

Dielectric Continuum Model

Vertical electronic excitation with a dielectric continuum model of solvation including volume polarization. I. Theory

The Journal of Chemical Physics ◽

10.1063/1.3157464 ◽

2009 ◽

Vol 131 (1) ◽

pp. 014103 ◽

Cited By ~ 21

Author(s):

Daniel M. Chipman

Keyword(s):

Continuum Model ◽

Electronic Excitation ◽

Dielectric Continuum ◽

Dielectric Continuum Model

Vertical electronic excitation with a dielectric continuum model of solvation including volume polarization. II. Implementation and applications

The Journal of Chemical Physics ◽

10.1063/1.3157465 ◽

2009 ◽

Vol 131 (1) ◽

pp. 014104 ◽

Cited By ~ 10

Author(s):

Daniel M. Chipman

Keyword(s):

Continuum Model ◽

Electronic Excitation ◽

Dielectric Continuum ◽

Dielectric Continuum Model

A Fast Solver for a Nonlocal Dielectric Continuum Model

SIAM Journal on Scientific Computing ◽

10.1137/110839254 ◽

2012 ◽

Vol 34 (2) ◽

pp. B107-B126 ◽

Cited By ~ 15

Author(s):

Dexuan Xie ◽

Yi Jiang ◽

Peter Brune ◽

L. Ridgway Scott

Keyword(s):

Continuum Model ◽

Fast Solver ◽

Dielectric Continuum ◽

Dielectric Continuum Model

A dielectric continuum model of solvation for complex solutes

Computer Physics Communications ◽

10.1016/j.cpc.2005.03.018 ◽

2005 ◽

Vol 169 (1-3) ◽

pp. 69-74 ◽

Cited By ~ 9

Author(s):

Nicolas Levy ◽

Daniel Borgis ◽

Massimo Marchi

Keyword(s):

Continuum Model ◽

Dielectric Continuum ◽

Dielectric Continuum Model

Dielectric continuum model for calculating reorganization free energies of electron transfer in proteins

The Journal of Chemical Physics ◽

10.1063/1.472192 ◽

1996 ◽

Vol 105 (9) ◽

pp. 3726-3733 ◽

Cited By ~ 3

Author(s):

Huan‐Xiang Zhou

Keyword(s):

Electron Transfer ◽

Continuum Model ◽

Free Energies ◽

Dielectric Continuum ◽

Dielectric Continuum Model

A CC2 dielectric continuum model and a CC2 molecular mechanics model

Molecular Physics ◽

10.1080/0026897031000109338 ◽

2003 ◽

Vol 101 (13) ◽

pp. 2055-2071 ◽

Cited By ~ 27

Author(s):

ANDERS OSTED ◽

JACOB KONGSTED ◽

KURT MIKKELSEN ◽

OVE CHRISTIANSEN

Keyword(s):

Molecular Mechanics ◽

Continuum Model ◽

Mechanics Model ◽

Molecular Mechanics Model ◽

Dielectric Continuum ◽

Dielectric Continuum Model

Charge-Dependent Cavity Radii for an Accurate Dielectric Continuum Model of Solvation with Emphasis on Ions: Aqueous Solutes with Oxo, Hydroxo, Amino, Methyl, Chloro, Bromo, and Fluoro Functionalities

The Journal of Physical Chemistry A ◽

10.1021/jp804092v ◽

2008 ◽

Vol 112 (42) ◽

pp. 10604-10613 ◽

Cited By ~ 22

Author(s):

Bojana Ginovska ◽

Donald M. Camaioni ◽

Michel Dupuis ◽

Christine A. Schwerdtfeger ◽

Quinn Gil

Keyword(s):

Continuum Model ◽

Dielectric Continuum ◽

Dielectric Continuum Model

Reorganization Energy for Electron Transfer at Film-Modified Electrode Surfaces: A Dielectric Continuum Model

The Journal of Physical Chemistry ◽

10.1021/j100080a011 ◽

1994 ◽

Vol 98 (29) ◽

pp. 7162-7169 ◽

Cited By ~ 105

Author(s):

Yi-Ping Liu ◽

Marshall D. Newton

Keyword(s):

Electron Transfer ◽

Modified Electrode ◽

Continuum Model ◽

Reorganization Energy ◽

Electrode Surfaces ◽

Dielectric Continuum ◽

Dielectric Continuum Model