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Molecular Physics
An International Journal at the Interface Between Chemistry and Physics
Volume 118, 2020 - Issue 19-20: Special Issue of Molecular Physics in Honour of Jürgen Gauss
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Research Articles

Potential energy surfaces of charge transfer states

Balázs Kozmaa Institute of Chemistry, Laboratory of Theoretical Chemistry, ELTE Eötvös Loránd University, Budapest, HungaryORCID Iconhttps://orcid.org/0000-0002-1263-0371View further author information
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Romain Berraud-Pacheb Max-Planck-Institut für Kohlenforschung, Mülheim an der Ruhr, GermanyORCID Iconhttps://orcid.org/0000-0002-3028-3481View further author information
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Attila Tajtia Institute of Chemistry, Laboratory of Theoretical Chemistry, ELTE Eötvös Loránd University, Budapest, HungaryORCID Iconhttps://orcid.org/0000-0002-7974-6141View further author information
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Péter G. Szalaya Institute of Chemistry, Laboratory of Theoretical Chemistry, ELTE Eötvös Loránd University, Budapest, HungaryCorrespondence[email protected]
ORCID Iconhttps://orcid.org/0000-0003-1885-3557View further author information
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Article: e1776903 | Received 16 Apr 2020, Accepted 21 May 2020, Published online: 16 Jun 2020

Citations (9)

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Read on this site (1)

Dávid P. Jelenfi, Attila Tajti & Péter G. Szalay. (2021) First-principles interpretation of electron transport through single-molecule junctions using molecular dynamics of electron attached states. Molecular Physics 119:21-22.
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Articles from other publishers (8)

Ahmed Shaalan Alag, Péter G. Szalay & Attila Tajti. (2024) Ab initio investigation of excited state charge transfer pathways in differently capped bithiophene cages. Journal of Computational Chemistry.
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Éric Brémond, Ángel José Pérez-Jiménez, Juan Carlos Sancho-García & Carlo Adamo. (2023) SOS1-RSX-QIDH: A spin-opposite-scaled range-separated-exchange quadratic-integrand double-hybrid density functional. The Journal of Chemical Physics 159:23.
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Ahmed Shaalan Alag, Dávid P. Jelenfi, Attila Tajti & Péter G. Szalay. (2022) Accurate Prediction of Vertical Ionization Potentials and Electron Affinities from Spin-Component Scaled CC2 and ADC(2) Models. Journal of Chemical Theory and Computation 18:11, pages 6794-6801.
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Dávid Mester & Mihály Kállay. (2022) Charge-Transfer Excitations within Density Functional Theory: How Accurate Are the Most Recommended Approaches?. Journal of Chemical Theory and Computation 18:3, pages 1646-1662.
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Ruoqi Zhao, Christian P. Hettich, Xin Chen & Jiali Gao. (2021) Minimal-active-space multistate density functional theory for excitation energy involving local and charge transfer states. npj Computational Materials 7:1.
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Éric Brémond, Alistar Ottochian, Ángel José Pérez‐Jiménez, Ilaria Ciofini, Giovanni Scalmani, Michael J. Frisch, Juan Carlos Sancho‐García & Carlo Adamo. (2021) Assessing challenging intra‐ and inter‐molecular charge‐transfer excitations energies with double‐hybrid density functionals . Journal of Computational Chemistry 42:14, pages 970-981.
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Attila Tajti, Balázs Kozma & Péter G. Szalay. (2020) Improved Description of Charge-Transfer Potential Energy Surfaces via Spin-Component-Scaled CC2 and ADC(2) Methods. Journal of Chemical Theory and Computation 17:1, pages 439-449.
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Balázs Kozma, Attila Tajti, Baptiste Demoulin, Róbert Izsák, Marcel Nooijen & Péter G. Szalay. (2020) A New Benchmark Set for Excitation Energy of Charge Transfer States: Systematic Investigation of Coupled Cluster Type Methods. Journal of Chemical Theory and Computation 16:7, pages 4213-4225.
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