The modeling of the absorption lineshape for embedded molecules through a polarizable QM/MM approach

Daniele Loco; Sandro Jurinovich; Lorenzo Cupellini; Maximilian F. S. J. Menger; Benedetta Mennucci

doi:10.1039/c8pp00033f

The modeling of the absorption lineshape for embedded molecules through a polarizable QM/MM approach

Photochemical & Photobiological Sciences ◽

10.1039/c8pp00033f ◽

2018 ◽

Vol 17 (5) ◽

pp. 552-560 ◽

Cited By ~ 23

Author(s):

Daniele Loco ◽

Sandro Jurinovich ◽

Lorenzo Cupellini ◽

Maximilian F. S. J. Menger ◽

Benedetta Mennucci

Keyword(s):

Absorption Line ◽

Line Shape ◽

Inhomogeneous Broadening ◽

Complex Matrices ◽

Absorption Line Shape

We present a polarizable QM/MM strategy to simulate the absorption line shape of chromophores embedded in complex matrices, including both homogeneous and inhomogeneous broadening.

On the contribution of the exciton–photon interaction to the exciton absorption line shape in the spatially inhomogeneous wave model: Application to the a‐singlet exciton of naphthalene

The Journal of Chemical Physics ◽

10.1063/1.436576 ◽

1978 ◽

Vol 69 (12) ◽

pp. 5231-5239 ◽

Cited By ~ 17

Author(s):

S. L. Robinette ◽

S. H. Stevenson ◽

G. J. Small

Keyword(s):

Absorption Line ◽

Line Shape ◽

Wave Model ◽

Exciton Absorption ◽

Inhomogeneous Wave ◽

Model Application ◽

Photon Interaction ◽

Singlet Exciton ◽

Spatially Inhomogeneous ◽

Absorption Line Shape

Reduced Density Matrix Theory for Vibrational Absorption Line Shape in Energy Transfer Systems: Non-Condon Effects in Water

Bulletin of the Korean Chemical Society ◽

10.5012/bkcs.2011.32.2.439 ◽

2011 ◽

Vol 32 (2) ◽

pp. 439-443

Author(s):

Mi-No Yang

Keyword(s):

Energy Transfer ◽

Density Matrix ◽

Absorption Line ◽

Line Shape ◽

Matrix Theory ◽

Reduced Density Matrix ◽

Vibrational Absorption ◽

Reduced Density ◽

Density Matrix Theory ◽

Absorption Line Shape

Intersubband absorption line shape in tunneling superlattices

Applied Physics Letters ◽

10.1063/1.107279 ◽

1992 ◽

Vol 60 (12) ◽

pp. 1486-1488 ◽

Cited By ~ 6

Author(s):

M. Zal/użny

Keyword(s):

Absorption Line ◽

Line Shape ◽

Intersubband Absorption ◽

Absorption Line Shape

The phonon absorption line shape of solid molecular H2 and D2 as a function of density

Journal of Low Temperature Physics ◽

10.1007/bf00115273 ◽

1980 ◽

Vol 38-38 (1-2) ◽

pp. 149-166 ◽

Cited By ~ 6

Author(s):

Victor V. Goldman

Keyword(s):

Absorption Line ◽

Line Shape ◽

Phonon Absorption ◽

Absorption Line Shape

Quantum theory of the electronic absorption line shape of a solvated molecule

The Journal of Chemical Physics ◽

10.1063/1.458092 ◽

1990 ◽

Vol 92 (3) ◽

pp. 1598-1607 ◽

Cited By ~ 26

Author(s):

Roger F. Loring

Keyword(s):

Quantum Theory ◽

Absorption Line ◽

Electronic Absorption ◽

Line Shape ◽

Absorption Line Shape

Mössbauer hyperfine parameters and absorption line shape in relation to the heme iron stereochemistry in some human hemoglobins

Journal of Inorganic Biochemistry ◽

10.1016/0162-0134(95)97583-c ◽

1995 ◽

Vol 59 (2-3) ◽

pp. 487

Author(s):

M.I. Oshtrakh

Keyword(s):

Absorption Line ◽

Line Shape ◽

Heme Iron ◽

Hyperfine Parameters ◽

Absorption Line Shape ◽

Heme Iron Stereochemistry

Absorption line shape of Frenkel excitons in one-dimensional random chains with pairwise correlated Gaussian disorder

Chemical Physics ◽

10.1016/s0301-0104(99)00170-6 ◽

1999 ◽

Vol 244 (2-3) ◽

pp. 351-359 ◽

Cited By ~ 7

Author(s):

F. Domı́nguez-Adame ◽

V.A. Malyshev ◽

A. Rodrı́guez

Keyword(s):

Absorption Line ◽

Line Shape ◽

One Dimensional ◽

Frenkel Excitons ◽

Absorption Line Shape

Optical absorption line shape by the method of moments

Solid State Communications ◽

10.1016/0038-1098(70)90686-1 ◽

1970 ◽

Vol 8 (23) ◽

pp. 2033-2036 ◽

Cited By ~ 11

Author(s):

R. Sati ◽

M. Inoue ◽

S. Wang

Keyword(s):

Optical Absorption ◽

Absorption Line ◽

Method Of Moments ◽

Line Shape ◽

Absorption Line Shape

Exciton dephasing and absorption line shape in semiconductor quantum dots

IEEE Journal of Selected Topics in Quantum Electronics ◽

10.1109/jstqe.2002.804237 ◽

2002 ◽

Vol 8 (5) ◽

pp. 1009-1014 ◽

Cited By ~ 21

Author(s):

S.V. Goupalov ◽

R.A. Suris ◽

P. Lavallard ◽

D.S. Citrin

Keyword(s):

Quantum Dots ◽

Absorption Line ◽

Line Shape ◽

Semiconductor Quantum Dots ◽

Exciton Dephasing ◽

Absorption Line Shape

Etude des fluorures et oxyfluorures de chlore ClF5 et ClOF3 liquides par résonance magnétique nucléaire

Canadian Journal of Chemistry ◽

10.1139/v74-549 ◽

1974 ◽

Vol 52 (21) ◽

pp. 3676-3681 ◽

Cited By ~ 13

Author(s):

Michel Alexandre ◽

Paul Rigny

Keyword(s):

Relaxation Time ◽

Chemical Shift ◽

Absorption Line ◽

Line Shape ◽

Nuclear Relaxation ◽

Coupling Constant ◽

Other Information ◽

Résonance Magnétique ◽

The Mean ◽

Absorption Line Shape

Nuclear relaxation time measurements and interpretations of absorption line shape in ClF5 and ClOF3 allow one to complete data for these compounds. Thus, the chemical shift between non-equivalent fluorine atoms in ClOF3 has been found equal to 50 ± 2 p.p.m. The coupling constant, chlorine 35Cl–fluorine is 192 Hz for the axial fluorine, and less than 20 Hz for the equatorial fluorines. In addition to other information, such as exchange times between fluorine atoms in ClOF3, and the mean coupling constant chlorine–fluorine in ClOF3 and ClF3, is reported.