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TY - JOUR
AU - Vladaj, Matthieu
AU - Marécat, Quentin
AU - Senjean, Bruno
AU - Saubanère, Matthieu
T1 - Variational minimization scheme for the one-particle reduced density matrix functional theory in the ensemble N-representability domain
PY - 2024
Y1 - 2024/08/15
DO - 10.1063/5.0219898
JO - The Journal of Chemical Physics
JA - J. Chem. Phys.
VL - 161
IS - 7
SP - 074105
SN - 0021-9606
Y2 - 9/5/2024
UR - https://doi.org/10.1063/5.0219898
ER -
TY - JOUR
T1 - Gas-phase PES and GW investigation of two widespread herbicides: MCPA and 2,4-dichlorophenoxyacetic acid
AU - Kuusik, Ivar
AU - Kook, Mati
AU - Käämbre, Tanel
AU - Michailoudi, Georgia
AU - Tõnisoo, Arvo
AU - Kisand, Vambola
AU - Pärna, Rainer
JF - Journal of Electron Spectroscopy and Related Phenomena
JO - J. Electron Spectrosc. Relat. Phenom.
VL - 275
SP - 147462
PY - 2024
DA - 2024/09/01/
SN - 0368-2048
DO - https://doi.org/10.1016/j.elspec.2024.147462
UR - https://www.sciencedirect.com/science/article/pii/S0368204824000458
KW - MCPA
KW - 2,4-D
KW - Electronic structure
KW - UPS
KW - PES
KW - DFT
KW - GW
ER -
TY - JOUR
T1 - An Innovative Approach for Precise Identification of the Lowest Unoccupied Molecular Orbital Using the Parametric Equation of Motion
AU - Kumar, Deepak
AU - Banuary, Mwdansar
AU - Gupta, Ashish Kumar
Y1 - 2024/07/23
PY - 2024
DA - 2024/07/23
N1 - doi: 10.1021/acs.jctc.4c00470
DO - 10.1021/acs.jctc.4c00470
T2 - Journal of Chemical Theory and Computation
JF - Journal of Chemical Theory and Computation
JO - J. Chem. Theory Comput.
SP - 6009
EP - 6019
VL - 20
IS - 14
PB - American Chemical Society
SN - 1549-9618
M3 - doi: 10.1021/acs.jctc.4c00470
UR - https://doi.org/10.1021/acs.jctc.4c00470
ER -
TY - JOUR
T1 - Influence of Electronic Correlations on Electron–Phonon Interactions of Molecular Systems with the GW and Coupled Cluster Methods
AU - Alvertis, Antonios M.
AU - Williams-Young, David B.
AU - Bruneval, Fabien
AU - Neaton, Jeffrey B.
Y1 - 2024/07/02
PY - 2024
DA - 2024/07/02
N1 - doi: 10.1021/acs.jctc.4c00327
DO - 10.1021/acs.jctc.4c00327
T2 - Journal of Chemical Theory and Computation
JF - Journal of Chemical Theory and Computation
JO - J. Chem. Theory Comput.
PB - American Chemical Society
SN - 1549-9618
M3 - doi: 10.1021/acs.jctc.4c00327
UR - https://doi.org/10.1021/acs.jctc.4c00327
ER -
TY - JOUR
AU - Mansouri, Masoud
AU - Díaz, Cristina
AU - Martín, Fernando
PY - 2024
DA - 2024/07/04
TI - Optoelectronic properties of electron-acceptor molecules adsorbed on graphene/silicon carbide interfaces
JF - Communications Materials
JO - Commun. Mater.
SP - 117
VL - 5
IS - 1
SN - 2662-4443
UR - https://doi.org/10.1038/s43246-024-00549-6
DO - 10.1038/s43246-024-00549-6
ID - Mansouri2024
ER -
TY - JOUR
T1 - Tuning melanin: theoretical analysis of functional group impact on electrochemical and optical properties
AU - Heppner, Florian
AU - Al-Shamery, Noah
AU - Lee, Pooi See
AU - Bredow, Thomas
Y1 - 2024
PY - 2024
SP - 5251
EP - 5259
JF - Materials Advances
JO - Mater. Adv.
JA - Mater. Adv.
VL - 5
IS - 12
PB - RSC
SN -
DO - 10.1039/D4MA00192C
M3 - 10.1039/D4MA00192C
UR - http://dx.doi.org/10.1039/D4MA00192C
ER -
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T1 - GPU acceleration of many-body perturbation theory methods in MOLGW with OpenACC
AU - Byun, Young-Moo
AU - Yoo, Jejoong
Y1 - 2024/03/05
PY - 2024
DA - 2024/03/05
DO - https://doi.org/10.1002/qua.27345
JF - International Journal of Quantum Chemistry
JO - Int. J. Quantum Chem.
T2 - Int. J. Quantum. Chem.
SP - e27345
VL - 124
IS - 5
KW - GPU
KW - many-body perturbation theory
KW - MOLGW
KW - OpenACC
KW - quasiparticle self-consistent GW
PB - John Wiley & Sons, Ltd
SN - 0020-7608
UR - https://doi.org/10.1002/qua.27345
Y2 - 2024/02/25
ER -
TY - JOUR
T1 - Application to nonlinear optical properties of the RSX-QIDH double-hybrid range-separated functional
AU - Rodríguez-Mayorga, M.
AU - Besalú-Sala, P.
AU - Pérez-Jiménez, Á. J.
AU - Sancho-García, J. C.
Y1 - 2024/05/15
PY - 2024
DA - 2024/05/15
DO - https://doi.org/10.1002/jcc.27302
T2 - Journal of Computational Chemistry
JF - Journal of Computational Chemistry
JO - J. Comput. Chem.
JA - J. Comput. Chem.
SP - 995
EP - 1001
VL - 45
IS - 13
KW - density functional theory
KW - double-hybrid density functionals
KW - nonlinear optical properties
PB - John Wiley & Sons, Ltd
SN - 0192-8651
UR - https://doi.org/10.1002/jcc.27302
Y2 - 2024/05/03
ER -
TY - JOUR
T1 - Fully Dynamic G3W2 Self-Energy for Finite Systems: Formulas and Benchmark
AU - Bruneval, Fabien
AU - Förster, Arno
Y1 - 2024/04/23
PY - 2024
DA - 2024/04/23
N1 - doi: 10.1021/acs.jctc.4c00090
DO - 10.1021/acs.jctc.4c00090
T2 - Journal of Chemical Theory and Computation
JF - Journal of Chemical Theory and Computation
JO - J. Chem. Theory Comput.
SP - 3218
EP - 3230
VL - 20
IS - 8
PB - American Chemical Society
SN - 1549-9618
M3 - doi: 10.1021/acs.jctc.4c00090
UR - https://doi.org/10.1021/acs.jctc.4c00090
ER -
TY - JOUR
T1 - A Computational Exploration of Exohedrally Transition Metal Doped Si94– Superatom Based Magnetic MSi9M′ Clusters (M, M′ = Sc(II) to Cu(II))
AU - Mandal, Abhijit
AU - Goswami, Tamal
AU - Chowdhury, Shubhamoy
Y1 - 2023/11/30
PY - 2023
DA - 2023/11/30
N1 - doi: 10.1021/acs.jpca.3c03883
DO - 10.1021/acs.jpca.3c03883
T2 - The Journal of Physical Chemistry A
JF - The Journal of Physical Chemistry A
JO - J. Phys. Chem. A
SP - 9885
EP - 9894
VL - 127
IS - 47
PB - American Chemical Society
SN - 1089-5639
M3 - doi: 10.1021/acs.jpca.3c03883
UR - https://doi.org/10.1021/acs.jpca.3c03883
ER -
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T1 - Theoretical Study on the Optoelectronic Properties of Merocyanine-Dyes
AU - Tomar, Ritu
AU - Bernasconi, Leonardo
AU - Fazzi, Daniele
AU - Bredow, Thomas
Y1 - 2023/11/23
PY - 2023
DA - 2023/11/23
N1 - doi: 10.1021/acs.jpca.3c04226
DO - 10.1021/acs.jpca.3c04226
T2 - The Journal of Physical Chemistry A
JF - The Journal of Physical Chemistry A
JO - J. Phys. Chem. A
SP - 9661
EP - 9671
VL - 127
IS - 46
PB - American Chemical Society
SN - 1089-5639
M3 - doi: 10.1021/acs.jpca.3c04226
UR - https://doi.org/10.1021/acs.jpca.3c04226
ER -
TY - JOUR
DO - 10.1088/2516-1075/acf2d4
UR - https://dx.doi.org/10.1088/2516-1075/acf2d4
TI - Excitons in organic materials: revisiting old concepts with new insights
T2 - Electronic Structure
AU - Valencia, Ana M
AU - Bischof, Daniel
AU - Anhäuser, Sebastian
AU - Zeplichal, Marc
AU - Terfort, Andreas
AU - Witte, Gregor
AU - Cocchi, Caterina
PY - 2023
DA - 2023/09/01
PB - IOP Publishing
SP - 033003
IS - 3
VL - 5
SN - 2516-1075
SN -
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TY - JOUR
PB - American Physical Society
ID - 10.1103/PhysRevB.108.125107
DO - 10.1103/PhysRevB.108.125107
TI - <i>GW</i> density matrix for estimation of self-consistent <i>GW</i> total energies in solids
PY - 2023/09/05/
UR - https://link.aps.org/doi/10.1103/PhysRevB.108.125107
JF - Physical Review B
JA - Phys. Rev. B
J1 - PRB
VL - 108
IS - 12
SP - 125107
EP -
A1 - Denawi, Adam Hassan
AU - Bruneval, Fabien
AU - Torrent, Marc
AU - Rodríguez-Mayorga, Mauricio
ER -
TY - JOUR
T1 - Molecular Doping in the Organic Semiconductor Diindenoperylene: Insights from Many-Body Perturbation Theory
AU - Mansouri, Masoud
AU - Koval, Peter
AU - Sharifzadeh, Sahar
AU - Sánchez-Portal, Daniel
Y1 - 2023/08/24
PY - 2023
DA - 2023/08/24
N1 - doi: 10.1021/acs.jpcc.3c03758
DO - 10.1021/acs.jpcc.3c03758
T2 - The Journal of Physical Chemistry C
JF - The Journal of Physical Chemistry C
JO - J. Phys. Chem. C
SP - 16668
EP - 16678
VL - 127
IS - 33
PB - American Chemical Society
SN - 1932-7447
M3 - doi: 10.1021/acs.jpcc.3c03758
UR - https://doi.org/10.1021/acs.jpcc.3c03758
ER -
TY - JOUR
T1 - Exploring the range of applicability of anisotropic optical detection in axially coordinated supramolecular structures
AU - Goto, F.
AU - Calloni, A.
AU - Majumdar, I.
AU - Yivlialin, R.
AU - Filoni, C.
AU - Hogan, C.
AU - Palummo, M.
AU - Biroli, A. Orbelli
AU - Finazzi, M.
AU - Duò, L.
AU - Ciccacci, F.
AU - Bussetti, G.
JO - Inorg. Chim. Acta
VL - 556
SP - 121612
PY - 2023
DA - 2023/10/01/
SN - 0020-1693
DO - https://doi.org/10.1016/j.ica.2023.121612
UR - https://www.sciencedirect.com/science/article/pii/S0020169323002372
KW - Supramolecular structure
KW - Porphyrin
KW - RAS
KW - AFM
KW - PES
KW - IPES
ER -
TY - JOUR
T1 - Charge transfer and electronic relaxation effects in the photoemission of EMIM-DCA ionic liquid vapor
AU - Kuusik, Ivar
AU - Kook, Mati
AU - Pärna, Rainer
AU - Kisand, Vambola
JO - Chem. Phys.
T2 - Chemical Physics
VL - 572
SP - 111971
PY - 2023
DA - 2023/08/01/
SN - 0301-0104
DO - https://doi.org/10.1016/j.chemphys.2023.111971
UR - https://www.sciencedirect.com/science/article/pii/S0301010423001532
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TY - JOUR
DO - 10.1088/2516-1075/acd28e
UR - https://dx.doi.org/10.1088/2516-1075/acd28e
TI - Mapping charge-transfer excitations in Bacteriochlorophyll dimers from first principles
JO - Electron. Struct.
T2 - Electronic Structure
AU - Hashemi, Zohreh
AU - Knodt, Matthias
AU - Marques, Mario R G
AU - Leppert, Linn
PY - 2023
DA - 2023/05/16
PB - IOP Publishing
SP - 024006
IS - 2
VL - 5
SN - 2516-1075
SN -
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TY - JOUR
DO - 10.1088/2515-7639/aca935
UR - https://dx.doi.org/10.1088/2515-7639/aca935
TI - Modeling the electronic structure of organic materials: a solid-state physicist’s perspective
JO - J. Phys. Mat.
T2 - Journal of Physics: Materials
AU - Cocchi, Caterina
AU - Guerrini, Michele
AU - Krumland, Jannis
AU - Trung Nguyen, Ngoc
AU - Valencia, Ana M
PY - 2023
DA - 2022/12/21
PB - IOP Publishing
SP - 012001
IS - 1
VL - 6
SN - 2515-7639
SN -
ER -
TY - JOUR
PB - Societa Italiana di Fisica
ID - molteni
DO - 10.1393/ncc/i2022-22175-7
TI - Ab initio circular dichroism with the yambo code: Beyond the independent particle approximation
PY - 2022/07/04/
UR - http://dx.doi.org/10.1393/ncc/i2022-22175-7
JF - IL NUOVO CIMENTO C
JA - Nuovo. Cimento C
VL - 45 C
IS - 6
SP - 175
EP -
A1 - Molteni, E.
AU - Mattioli, G.
AU - Sangalli, D.
ER -
TY - JOUR
T1 - An optimally tuned range-separated hybrid starting point for ab initio GW plus Bethe–Salpeter equation calculations of molecules
AU - McKeon,Caroline A.
AU - Hamed,Samia M.
AU - Bruneval,Fabien
AU - Neaton,Jeffrey B.
Y1 - 2022/08/17
PY - 2022
DA - 2022/08/21
N1 - doi: 10.1063/5.0097582
DO - 10.1063/5.0097582
T2 - The Journal of Chemical Physics
JF - The Journal of Chemical Physics
JO - J. Chem. Phys.
SP - 074103
VL - 157
IS - 7
PB - American Institute of Physics
SN - 0021-9606
M3 - doi: 10.1063/5.0097582
UR - https://doi.org/10.1063/5.0097582
Y2 - 2022/09/15
ER -
TY - JOUR
T1 - Electronic Dynamics of a Molecular System Coupled to a Plasmonic Nanoparticle Combining the Polarizable Continuum Model and Many-Body Perturbation Theory
AU - Marsili, Margherita
AU - Corni, Stefano
Y1 - 2022/05/26
PY - 2022
DA - 2022/05/26
N1 - doi: 10.1021/acs.jpcc.2c02209
DO - 10.1021/acs.jpcc.2c02209
T2 - The Journal of Physical Chemistry C
JF - The Journal of Physical Chemistry C
JO - J. Phys. Chem. C
SP - 8768
EP - 8776
VL - 126
IS - 20
PB - American Chemical Society
SN - 1932-7447
M3 - doi: 10.1021/acs.jpcc.2c02209
UR - https://doi.org/10.1021/acs.jpcc.2c02209
ER -
TY - JOUR
T1 - Molecular Charge Transfer Effects on Perylene Diimide Acceptor and Dinaphthothienothiophene Donor Systems
AU - Rußegger, Nadine
AU - Valencia, Ana M.
AU - Merten, Lena
AU - Zwadlo, Matthias
AU - Duva, Giuliano
AU - Pithan, Linus
AU - Gerlach, Alexander
AU - Hinderhofer, Alexander
AU - Cocchi, Caterina
AU - Schreiber, Frank
Y1 - 2022/03/03
PY - 2022
DA - 2022/03/03
N1 - doi: 10.1021/acs.jpcc.1c10281
DO - 10.1021/acs.jpcc.1c10281
T2 - The Journal of Physical Chemistry C
JF - The Journal of Physical Chemistry C
JO - J. Phys. Chem. C
SP - 4188
EP - 4198
VL - 126
IS - 8
PB - American Chemical Society
SN - 1932-7447
M3 - doi: 10.1021/acs.jpcc.1c10281
UR - https://doi.org/10.1021/acs.jpcc.1c10281
ER -
TY - JOUR
PB - American Physical Society
ID - qi_prl2022
DO - 10.1103/PhysRevLett.128.043401
TI - Ab Initio Prediction of a Negative Barkas Coefficient for Slow Protons and Antiprotons in LiF
PY - 2022/01/24/
UR - https://link.aps.org/doi/10.1103/PhysRevLett.128.043401
JF - Physical Review Letters
JA - Phys. Rev. Lett.
VL - 128
IS - 4
SP - 043401
EP -
A1 - Qi, Xixi
AU - Bruneval, Fabien
AU - Maliyov, Ivan
ER -
TY - JOUR
AU - Bruneval, Fabien
AU - Dattani, Nike
AU - van Setten, Michiel J.
TI - The GW Miracle in Many-Body Perturbation Theory for the Ionization Potential of Molecules
JF - Frontiers in Chemistry
JA - Front. Chem.
VL - 9
SP - 749779
PY - 2021
UR - https://www.frontiersin.org/article/10.3389/fchem.2021.749779
DO - 10.3389/fchem.2021.749779
ER -
TY - JOUR
T1 - Polarization Resolved Optical Excitation of Charge-Transfer Excitons in PEN:PFP Cocrystalline Films: Limits of Nonperiodic Modeling
AU - Günder, Darius
AU - Valencia, Ana M.
AU - Guerrini, Michele
AU - Breuer, Tobias
AU - Cocchi, Caterina
AU - Witte, Gregor
Y1 - 2021/10/14
PY - 2021
DA - 2021/10/14
N1 - doi: 10.1021/acs.jpclett.1c02761
DO - 10.1021/acs.jpclett.1c02761
T2 - The Journal of Physical Chemistry Letters
JF - The Journal of Physical Chemistry Letters
JO - J. Phys. Chem. Lett.
SP - 9899
EP - 9905
VL - 12
IS - 40
PB - American Chemical Society
M3 - doi: 10.1021/acs.jpclett.1c02761
UR - https://doi.org/10.1021/acs.jpclett.1c02761
ER -
TY - JOUR
DO - 10.1088/1367-2630/ac1bf3
UR - http://dx.doi.org/10.1088/1367-2630/ac1bf3
TI - GW approximation for open-shell molecules: a first-principles study
T2 - New Journal of Physics
JA - New J. Phys.
AU - Mansouri, Masoud
AU - Casanova, David
AU - Koval, Peter
AU - Sánchez-Portal, Daniel
PY - 2021
DA - 2021/09/01
PB - IOP Publishing
SP - 093027
IS - 9
VL - 23
SN - 1367-2630
ER -
TY - JOUR
T1 - Time-Resolved Excited-State Analysis of Molecular Electron Dynamics by TDDFT and Bethe–Salpeter Equation Formalisms
AU - Grobas Illobre, P.
AU - Marsili, M.
AU - Corni, S.
AU - Stener, M.
AU - Toffoli, D.
AU - Coccia, E.
Y1 - 2021/10/12
PY - 2021
DA - 2021/10/12
N1 - doi: 10.1021/acs.jctc.1c00211
DO - 10.1021/acs.jctc.1c00211
T2 - Journal of Chemical Theory and Computation
JF - Journal of Chemical Theory and Computation
JO - J. Chem. Theory Comput.
SP - 6314
EP - 6329
VL - 17
IS - 10
PB - American Chemical Society
SN - 1549-9618
M3 - doi: 10.1021/acs.jctc.1c00211
UR - https://doi.org/10.1021/acs.jctc.1c00211
ER -
TY - JOUR
T1 - Long-Range Order Promotes Charge-Transfer Excitations in Donor/Acceptor Co-Crystals
AU - Guerrini, Michele
AU - Valencia, Ana M.
AU - Cocchi, Caterina
Y1 - 2021/09/30
PY - 2021
DA - 2021/09/30
N1 - doi: 10.1021/acs.jpcc.1c06969
DO - 10.1021/acs.jpcc.1c06969
T2 - The Journal of Physical Chemistry C
JF - The Journal of Physical Chemistry C
JO - J. Phys. Chem. C
SP - 20821
EP - 20830
VL - 125
IS - 38
PB - American Chemical Society
SN - 1932-7447
M3 - doi: 10.1021/acs.jpcc.1c06969
UR - https://doi.org/10.1021/acs.jpcc.1c06969
ER -