A TDDFT/MMPol/PCM model for the simulation of exciton-coupled circular dichroism spectra

scientific article published in August 2014

A TDDFT/MMPol/PCM model for the simulation of exciton-coupled circular dichroism spectra is …
instance of (P31):
scholarly articleQ13442814

External links are
P356DOI10.1039/C3CP55428G
P8608Fatcat IDrelease_ta5kj7ororaqnjckda24lzkfoy
P698PubMed publication ID24603889

P50authorBenedetta MennucciQ21255512
Lorenzo Di BariQ42854785
Gennaro PescitelliQ42854793
P2093author name stringSandro Jurinovich
P2860cites workSpectroscopy and structure of bacteriochlorophyll dimers. I. Structural consequences of nonconservative circular dichroism spectraQ30538003
Solution versus solid-state structure of ytterbium heterobimetallic catalystsQ30789743
Single-reference ab initio methods for the calculation of excited states of large moleculesQ34466111
Structural determinations by circular dichroism spectra analysis using coupled oscillator methods: an update of the applications of the DeVoe polarizability modelQ35827418
BINOL: a versatile chiral reagentQ36065163
Application of electronic circular dichroism in configurational and conformational analysis of organic compoundsQ36834095
Fretting about FRET: failure of the ideal dipole approximationQ37265289
Progress in time-dependent density-functional theoryQ37975517
The calculations of excited-state properties with Time-Dependent Density Functional TheoryQ38057103
Accurate simulation of optical properties in dyesQ38452510
Racemization barriers of 1,1'-binaphthyl and 1,1'-binaphthalene-2,2'-diol: a DFT study.Q42161997
[Ln(binolam)3]·(OTf)3, a new class of propeller-shaped lanthanide(III) salt complexes as enantioselective catalysts: structure, dynamics and mechanistic insight.Q42854686
Theoretical analysis of the porphyrin-porphyrin exciton interaction in circular dichroism spectra of dimeric tetraarylporphyrinsQ44481792
Excitation energy transfer (EET) between molecules in condensed matter: a novel application of the polarizable continuum model (PCM).Q44988600
Calculation of optical rotatory dispersion and electronic circular dichroism for tris-bidentate groups 8 and 9 metal complexes, with emphasis on exciton couplingQ45894088
Insight into substrate binding in Shibasaki's Li3(THF)n(BINOLate)3Ln complexes and implications in catalysisQ46596589
Geometries and properties of excited states in the gas phase and in solution: theory and application of a time-dependent density functional theory polarizable continuum modelQ46982843
Theoretical spectroscopy of astaxanthin in crustacyanin proteins: absorption, circular dichroism, and nuclear magnetic resonance.Q50280202
Experimental and theoretical study of the CD spectra and conformational properties of axially chiral 2,2'-, 3,3'-, and 4,4'-biphenol ethers.Q51014414
Formulation and implementation of direct algorithm for the symmetry-adapted cluster and symmetry-adapted cluster-configuration interaction method.Q51891327
Couplings between electronic transitions in a subsystem formulation of time-dependent density functional theory.Q51917488
Quantum mechanical continuum solvation models.Q55041134
Optical Properties of Molecular Aggregates. I. Classical Model of Electronic Absorption and RefractionQ56744833
Molecular and Atomic Polarizabilities: Thole's Model RevisitedQ56880746
Electronic Energy Transfer in Condensed Phase Studied by a Polarizable QM/MM ModelQ57131254
Toward a Unified Modeling of Environment and Bridge-Mediated Contributions to Electronic Energy Transfer: A Fully Polarizable QM/MM/PCM ApproachQ57278592
Density Functionals with Broad Applicability in ChemistryQ57402112
Basic character of rare earth metal alkoxides. Utilization in catalytic carbon-carbon bond-forming reactions and catalytic asymmetric nitroaldol reactionsQ57635601
P433issue31
P407language of work or nameEnglishQ1860
P304page(s)16407-16418
P577publication date2014-08-01
P1433published inPhysical Chemistry Chemical PhysicsQ3018671
P1476titleA TDDFT/MMPol/PCM model for the simulation of exciton-coupled circular dichroism spectra
P478volume16

Reverse relations

cites work (P2860)
Q57278551A fast but accurate excitonic simulation of the electronic circular dichroism of nucleic acids: how can it be achieved?
Q48277292EXAT: EXcitonic analysis tool.
Q46694411Optical Activity in the Near-IR Region: The λ=980 nm Multiplet of Chiral Yb(3+) Complexes.
Q39325321Simulation of Electronic Circular Dichroism of Nucleic Acids: From the Structure to the Spectrum
Q52318555Steady-State Linear and Non-linear Optical Spectroscopy of Organic Chromophores and Bio-macromolecules.
Q57278580The Fenna-Matthews-Olson Protein Revisited: A Fully Polarizable (TD)DFT/MM Description
Q57278571The role of magnetic–electric coupling in exciton-coupled ECD spectra: the case of bis-phenanthrenes

Search more.