Excited states and excitonic interactions in prototypic polycyclic aromatic hydrocarbon dimers as models for graphitic interactions in carbon dots von Shi, Baimei, Nachtigallová, Dana, Aquino, Adélia J. A, Machado, Francisco B. C, Lischka, Hans

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A systematic analysis of excitonic properties to seek optimal singlet fission: the BN-substitution patterns in tetracene von Pinheiro, Max, Machado, Francisco B. C, Plasser, Felix, Aquino, Adélia J. A, Lischka, Hans

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Tuning the Biradicaloid Nature of Polycyclic Aromatic Hydrocarbons: The Effect of Graphitic Nitrogen Doping in Zethrenes von Das, Anita, Pinheiro, Max, Machado, Francisco B. C., Aquino, Adélia J. A., Lischka, Hans

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On the importance of non-covalent interactions for porous membranes: unraveling the role of pore size von A Cunha, Leonardo, Ferrão, Luiz F A, Machado, Francisco B C, Pinheiro, Max

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The Diverse Manifold of Electronic States Generated by a Single Carbon Defect in a Graphene Sheet: Multireference Calculations Using a Pyrene Defect Model von Machado, Francisco B. C., Aquino, Adélia J. A., Lischka, Hans

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Double ionization energies of HCl, HBr, Cl2 and Br2 molecules: An MRCI study von Streit, Lívia, Machado, Francisco B.C., Custodio, Rogério

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Multireference Approaches for Excited States of Molecules von Lischka, Hans, Nachtigallová, Dana, Aquino, Adélia J. A, Szalay, Péter G, Plasser, Felix, Machado, Francisco B. C, Barbatti, Mario

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Pushing 3c–4e Bonds to the Limit: A Coupled Cluster Study of Stepwise Fluorination of First-Row Atoms von Oliveira, Vytor P, Kraka, Elfi, Machado, Francisco B. C

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π-π stacking between polyaromatic hydrocarbon sheets beyond dispersion interactions von Silva, Nadeesha J, Machado, Francisco B C, Lischka, Hans, Aquino, Adelia J A

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High-level theoretical benchmark investigations of the UV-vis absorption spectra of paradigmatic polycyclic aromatic hydrocarbons as models for graphene quantum dots von Shi, Baimei, Nachtigallová, Dana, Aquino, Adélia J. A., Machado, Francisco B. C., Lischka, Hans

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Electronic Structure of Small Isolated and Supported Manganese Oxide Clusters von Fernandes, Gabriel F.S., Machado, Francisco B. C., Ferrão, Luiz F. A.

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High-Level Multireference Investigations on the Electronic States in Single-Vacancy (SV) Graphene Defects Using a Pyrene-SV Model von Nieman, Reed, Oliveira, Vytor P., Jayee, Bhumika, Aquino, Adelia. J. A., Machado, Francisco B. C., Lischka, Hans

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Metal-Halogen Bonding Seen through the Eyes of Vibrational Spectroscopy von Oliveira, Vytor P., Marcial, Bruna L., Machado, Francisco B. C., Kraka, Elfi

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Accurate rovibrational energies of ozone isotopologues up to J = 10 utilizing artificial neural networks von Petty, Corey, Spada, Rene F. K., Machado, Francisco B. C., Poirier, Bill

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A multi‐descriptor analysis of substituent effects on the structure and aromaticity of benzene derivatives: π‐Conjugation versus charge effects von Chagas, Julio C. V., Milanez, Bruno D., Oliveira, Vytor P., Pinheiro Jr, Max, Ferrão, Luiz F. A., Aquino, Adelia J. A., Lischka, Hans, Machado, Francisco B. C.

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The generality of the GUGA MRCI approach in COLUMBUS for treating complex quantum chemistry von Lischka, Hans, Shepard, Ron, Müller, Thomas, Szalay, Péter G., Pitzer, Russell M., Aquino, Adelia J. A., Araújo do Nascimento, Mayzza M., Barbatti, Mario, Belcher, Lachlan T., Blaudeau, Jean-Philippe, Borges, Itamar, Brozell, Scott R., Carter, Emily A., Das, Anita, Gidofalvi, Gergely, González, Leticia, Hase, William L., Kedziora, Gary, Kertesz, Miklos, Kossoski, Fábris, Machado, Francisco B. C., Matsika, Spiridoula, do Monte, Silmar A., Nachtigallová, Dana, Nieman, Reed, Oppel, Markus, Parish, Carol A., Plasser, Felix, Spada, Rene F. K., Stahlberg, Eric A., Ventura, Elizete, Yarkony, David R., Zhang, Zhiyong

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Stability and Reactivity of the Phenalene and Olympicene Isomers von Ferrão, Luiz F. A., Pontes, Marcelo A. P., Fernandes, Gabriel F. S., Bettanin, Fernanda, Aquino, Adélia J. A., Lischka, Hans, Nachtigallova, Dana, Machado, Francisco B. C.

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Electronic structure and stability of transition metal acetylacetonates TM(AcAc)n (TM = Cr, Fe, Co, Ni, Cu; n = 1, 2, 3) von Fernandes, Gabriel F.S., Pontes, Marcelo A.P., Machado, Francisco B.C., Ferrão, Luiz F.A.

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Structural stability and the low‐lying singlet and triplet states of BN‐n‐acenes, n = 1–7 von Milanez, Bruno D., Santos, Gustavo M., Pinheiro, Max, Ueno, Leonardo T., Ferrão, Luiz F. A., Aquino, Adelia J. A., Lischka, Hans, Machado, Francisco B. C.

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Emission Energies and Stokes Shifts for Single Polycyclic Aromatic Hydrocarbon Sheets in Comparison to the Effect of Excimer Formation von Shi, Baimei, Nachtigallová, Dana, Aquino, Adélia J. A, Machado, Francisco B. C, Lischka, Hans

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