ONIOM(QM:QM′) Electrostatic Embedding Schemes for Photochemistry in Molecular Crystals

Miguel Rivera; Michael Dommett; Rachel Crespo-Otero

doi:10.1021/acs.jctc.8b01180

ONIOM(QM:QM′) Electrostatic Embedding Schemes for Photochemistry in Molecular Crystals

Journal of Chemical Theory and Computation ◽

10.1021/acs.jctc.8b01180 ◽

2019 ◽

Vol 15 (4) ◽

pp. 2504-2516 ◽

Cited By ~ 6

Author(s):

Miguel Rivera ◽

Michael Dommett ◽

Rachel Crespo-Otero

Keyword(s):

Molecular Crystals ◽

Electrostatic Embedding

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Modeling Molecular Crystals by QM/MM: Self-Consistent Electrostatic Embedding for Geometry Optimizations and Molecular Property Calculations in the Solid

Journal of Chemical Theory and Computation ◽

10.1021/ct200824r ◽

2012 ◽

Vol 8 (2) ◽

pp. 498-508 ◽

Cited By ~ 25

Author(s):

Ragnar Bjornsson ◽

Michael Bühl

Keyword(s):

Molecular Crystals ◽

Molecular Property ◽

Self Consistent ◽

Electrostatic Embedding

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Optical properties of the dibenzothiazolylphenol molecular crystals through ONIOM calculations: the effect of the electrostatic embedding scheme

Theoretical Chemistry Accounts ◽

10.1007/s00214-016-1808-x ◽

2016 ◽

Vol 135 (4) ◽

Cited By ~ 11

Author(s):

Davide Presti ◽

Alfonso Pedone ◽

Ilaria Ciofini ◽

Frédéric Labat ◽

Maria Cristina Menziani ◽

...

Keyword(s):

Optical Properties ◽

Molecular Crystals ◽

Electrostatic Embedding ◽

Oniom Calculations

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Improved Electrostatic Embedding for Fragment-Based Chemical Shift Calculations in Molecular Crystals

Journal of Chemical Theory and Computation ◽

10.1021/acs.jctc.7b00677 ◽

2017 ◽

Vol 13 (12) ◽

pp. 6043-6051 ◽

Cited By ~ 14

Author(s):

Joshua D. Hartman ◽

Ashwin Balaji ◽

Gregory J. O. Beran

Keyword(s):

Chemical Shift ◽

Molecular Crystals ◽

Electrostatic Embedding ◽

Chemical Shift Calculations

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Electrostatic Embedding To Model the Impact of Environment on Photophysical Properties of Molecular Crystals: A Self-Consistent Charge Adjustment Procedure

Journal of Chemical Theory and Computation ◽

10.1021/acs.jctc.6b00263 ◽

2016 ◽

Vol 12 (7) ◽

pp. 3316-3324 ◽

Cited By ~ 12

Author(s):

Liam Wilbraham ◽

Carlo Adamo ◽

Frédéric Labat ◽

Ilaria Ciofini

Keyword(s):

Photophysical Properties ◽

Molecular Crystals ◽

Adjustment Procedure ◽

Self Consistent ◽

Electrostatic Embedding ◽

The Impact

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Vibrational spectroscopy of molecular crystals

Journal de Chimie Physique ◽

10.1051/jcp/1966630168 ◽

1966 ◽

Vol 63 ◽

pp. 168-175 ◽

Cited By ~ 4

Author(s):

David A. Dows

Keyword(s):

Vibrational Spectroscopy ◽

Molecular Crystals

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Sound propagation and vibrational relaxation in molecular crystals

Journal de Chimie Physique ◽

10.1051/jcp/1985820191 ◽

1985 ◽

Vol 82 ◽

pp. 191-197

Author(s):

Bernard Perrin

Keyword(s):

Vibrational Relaxation ◽

Sound Propagation ◽

Molecular Crystals

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Deuterium isotope effect on vibrational dynamics in molecular crystals: picosecond experiments on variously deuterated naphthalenes

Journal de Chimie Physique ◽

10.1051/jcp/1985820159 ◽

1985 ◽

Vol 82 ◽

pp. 159-168 ◽

Cited By ~ 14

Author(s):

E.L. Chronister ◽

J.R. Hill ◽

D.D. Dlott

Keyword(s):

Isotope Effect ◽

Molecular Crystals ◽

Deuterium Isotope Effect ◽

Vibrational Dynamics

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PHONON DISPERSION CURVES IN THE MOLECULAR CRYSTALS NAPHTHALENE AND ANTHRACENE MEASURED BY INELASTIC NEUTRON SCATTERING

Le Journal de Physique Colloques ◽

10.1051/jphyscol:19816176 ◽

1981 ◽

Vol 42 (C6) ◽

pp. C6-602-C6-604 ◽

Cited By ~ 1

Author(s):

B. Dorner ◽

E. L. Bokhenkov ◽

E. F. Sheka ◽

S. L. Chaplot ◽

G. S. Pawley ◽

...

Keyword(s):

Neutron Scattering ◽

Phonon Dispersion ◽

Inelastic Neutron Scattering ◽

Molecular Crystals ◽

Inelastic Neutron ◽

Dispersion Curves ◽

Phonon Dispersion Curves

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THEORY OF THERMAL CONDUCTIVITY IN MOLECULAR CRYSTALS, APPLICATION TO ALCALI CYANIDES

Le Journal de Physique Colloques ◽

10.1051/jphyscol:1981671 ◽

1981 ◽

Vol 42 (C6) ◽

pp. C6-247-C6-249 ◽

Cited By ~ 2

Author(s):

W. Bauernfeind ◽

J. Keller ◽

U. Schröder

Keyword(s):

Thermal Conductivity ◽

Molecular Crystals

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COHERENT EXCITATION AND EVOLUTION OF TWO-PHONON STATES IN MOLECULAR CRYSTALS

Le Journal de Physique Colloques ◽

10.1051/jphyscol:1985751 ◽

1985 ◽

Vol 46 (C7) ◽

pp. C7-281-C7-286

Author(s):

F. Vallée ◽

G. Gale ◽

C. Flytzanis

Keyword(s):

Molecular Crystals ◽

Coherent Excitation

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