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The Journal of Chemical Physics, ISSN 0021-9606, 04/2016, Volume 144, Issue 16, p. 164117
We have applied a recently developed method to incorporate the self-interaction correction through Fermi orbitals to Mg-porphyrin, C60, and pentacene... 
Approximation | Functionals | Mathematical analysis | Eigenvalues | Fullerenes | Molecular orbitals | Buckminsterfullerene | Atomizing
Journal Article
Journal of Chemical Theory and Computation, ISSN 1549-9618, 04/2009, Volume 5, Issue 4, pp. 834 - 843
We present a first-principles study on the ground and excited electronic states of a carotenoid-porphyrin-C60 molecular triad. In addition, we illustrate a... 
Quantum Electronic Structure
Journal Article
International Journal of Quantum Chemistry, ISSN 0020-7608, 12/2018, Volume 118, Issue 24, p. n/a
We present candidate structures for the most stable isomers for the VSc2N@C70, VSc2N@C76, VSc2N@C78, and VSc2N@C80 using a systematic procedure that involves... 
degenerate spin states | magnetic spin moment | quasiparticle gap | Rare earth metals | Density functionals | Analysis | Vanadium
Journal Article
Journal of Chemical Physics, ISSN 0021-9606, 02/2013, Volume 138, Issue 7, p. 074306
The charge transfer (CT) excited state energies of donor-acceptor (D∕A) pairs determine the achievable open-circuit voltage of D∕A-based organic solar cell... 
Electric potential | Excitons | Mathematical analysis | Voltage | Fullerenes | Buckminsterfullerene | Excitation | Orientation
Journal Article
The Journal of Chemical Physics, ISSN 0021-9606, 11/2019, Volume 151, Issue 17, p. 174106
Spurious electron self-interaction in density functional approximations (DFAs) can lead to inaccurate predictions of charge transfer in heteronuclear molecules... 
Density functional theory | Dipole moments | Wave functions | Approximation | Charge transfer | Mathematical analysis
Journal Article
International Journal of Quantum Chemistry, ISSN 0020-7608, 12/2018, Volume 118, Issue 24, p. e25785
Journal Article
The Journal of Physical Chemistry C, ISSN 1932-7447, 12/2016, Volume 120, Issue 49, pp. 27813 - 27819
We report a detailed investigation of structural, electronic, and spectroscopic properties of VSc2N@C68 endohedral fullerene. First, the candidate structures... 
CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND SUPERFLUIDITY | MATERIALS SCIENCE
Journal Article
Journal of Chemical Theory and Computation, ISSN 1549-9618, 08/2018, Volume 14, Issue 8, pp. 4122 - 4128
The Fermi-Lowdin orbital self-interaction correction (FLOSIC) formalism is a novel method for implementing the Perdew-Zunger self-interaction correction... 
CHEMISTRY, PHYSICAL | ACCURATE | APPROXIMATION | DENSITY-FUNCTIONAL THEORY | PHYSICS, ATOMIC, MOLECULAR & CHEMICAL | SYMMETRY-BREAKING | Atomic properties | Density functional theory | Orbitals | Mathematical analysis | Atomizing | Chemistry | Physics
Journal Article
Physical Chemistry Chemical Physics, ISSN 1463-9076, 2015, Volume 17, Issue 8, pp. 5832 - 5839
Endohedral fullerenes offer the possibility of tuning their properties through a choice of the endohedral unit. The Sc3N@C80 fullerene is the most abundant... 
Journal Article
International Journal of Quantum Chemistry, ISSN 0020-7608, 09/2018, Volume 118, Issue 24
We present candidate structures for the most stable isomers for the VSc2N@C70, VSc2N@C76, VSc2N@C78, and VSc2N@C80 using a systematic procedure that involves... 
quasiparticle gap | INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CHEMISTRY | degenerate spin states | magnetic spin moment
Journal Article
Physical chemistry chemical physics : PCCP, ISSN 1463-9076, 01/2020
Accurate description of the excess charge in water cluster anions is challenging for standard semi-local and (global) hybrid density functional approximations... 
Journal Article
The Journal of Chemical Physics, ISSN 0021-9606, 12/2019, Volume 151, Issue 21, p. 214108
Journal Article
Journal of Chemical Physics, ISSN 0021-9606, 04/2016, Volume 144, Issue 16
We have applied a recently developed method to incorporate the self-interaction correction through Fermi orbitals to Mg-porphyrin, C{sub 60}, and pentacene... 
CORRECTIONS | FULLERENES | PORPHYRINS | ATOMIC AND MOLECULAR PHYSICS | INORGANIC, ORGANIC, PHYSICAL AND ANALYTICAL CHEMISTRY | MOLECULAR ORBITAL METHOD | PENTACENE | INTERACTIONS | FUNCTIONALS | MAGNESIUM COMPOUNDS
Journal Article
Physical chemistry chemical physics : PCCP, ISSN 1463-9076, 2018, Volume 20, Issue 40, pp. 25841 - 25848
Endohedral metallofullerenes and phthalocyanine derivatives are recognized as excellent active materials in organic photovoltaics (OPVs). The tri-metallic... 
Journal Article
Chemical Physics Letters, ISSN 0009-2614, 02/2013, Volume 557, pp. 15 - 18
[Display omitted] ► Planar boron clusters beyond B19. ► New planar isomers of B21 is 1eV more stable than distorted ring isomer. ► Quasi-planar isomers... 
Journal Article
Chemical Physics Letters, ISSN 0009-2614, 09/2011, Volume 514, Issue 1-3, pp. 66 - 69
[Display omitted] ► Uniform coating of Ca atoms on the B80 fullerene. ► Adsorption of Ca atoms transforms B80 fullerene into core-shell B80 cluster. ► New... 
Journal Article
ISSN 1463-9076, 10/2018, Volume 2, Issue 4, pp. 25841 - 25848
Endohedral metallofullerenes and phthalocyanine derivatives are recognized as excellent active materials in organic photovoltaics (OPVs). The tri-metallic... 
Journal Article
Physical chemistry chemical physics : PCCP, ISSN 1463-9076, 10/2018, Volume 20, Issue 40
Endohedral metallofullerenes and phthalocyanine derivatives are recognized as excellent active materials in organic photovoltaics (OPVs). The tri-metallic... 
Journal Article
Journal of Chemical Physics, ISSN 0021-9606, 2006, Volume 125, Issue 16, p. 164706
We present a study on the electronic structure of a biology-inspired molecular triad which shows promises in replicating photosynthesis process in the... 
Computer Simulation | Light | Molecular Conformation | Porphyrins - chemistry | Models, Molecular | Carotenoids - chemistry | Fullerenes - chemistry | Spectrophotometry
Journal Article
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