Search Results - "Plasser, Felix"

Analysis of Excitonic and Charge Transfer Interactions from Quantum Chemical Calculations by Plasser, Felix, Lischka, Hans

“…A procedure for a detailed analysis of excited states in systems of interacting chromophores is proposed. By considering the one-electron transition density…”
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Exploitation of Baird Aromaticity and Clar’s Rule for Tuning the Triplet Energies of Polycyclic Aromatic Hydrocarbons by Plasser, Felix

“…Polycyclic aromatic hydrocarbons (PAH) are a prominent substance class with a variety of applications in molecular materials science. Their electronic…”
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Efficient and Flexible Computation of Many-Electron Wave Function Overlaps by Plasser, Felix, Ruckenbauer, Matthias, Mai, Sebastian, Oppel, Markus, Marquetand, Philipp, González, Leticia

“…A new algorithm for the computation of the overlap between many-electron wave functions is described. This algorithm allows for the extensive use of recurring…”
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Polyradical Character of Triangular Non-Kekulé Structures, Zethrenes, p‑Quinodimethane-Linked Bisphenalenyl, and the Clar Goblet in Comparison: An Extended Multireference Study by Das, Anita, Müller, Thomas, Plasser, Felix, Lischka, Hans

“…In this work, two different classes of polyaromatic hydrocarbon (PAH) systems have been investigated in order to characterize the amount of polyradical…”
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Newton-X: a surface-hopping program for nonadiabatic molecular dynamics by Barbatti, Mario, Ruckenbauer, Matthias, Plasser, Felix, Pittner, Jiri, Granucci, Giovanni, Persico, Maurizio, Lischka, Hans

“…The Newton‐X program is a general‐purpose program package for excited‐state molecular dynamics, including nonadiabatic methods. Its modular design allows…”
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Surface hopping dynamics using a locally diabatic formalism: charge transfer in the ethylene dimer cation and excited state dynamics in the 2-pyridone dimer by Plasser, Felix, Granucci, Giovanni, Pittner, Jiri, Barbatti, Mario, Persico, Maurizio, Lischka, Hans

“…In this work, the advantages of a locally diabatic propagation of the electronic wave function in surface hopping dynamics proceeding on adiabatic surfaces are…”
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Exciton analysis of many-body wave functions: Bridging the gap between the quasiparticle and molecular orbital pictures by Bäppler, Stefanie A., Plasser, Felix, Wormit, Michael, Dreuw, Andreas

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Molcas 8: New capabilities for multiconfigurational quantum chemical calculations across the periodic table by Aquilante, Francesco, Autschbach, Jochen, Carlson, Rebecca K., Chibotaru, Liviu F., Delcey, Mickaël G., De Vico, Luca, Fdez. Galván, Ignacio, Ferré, Nicolas, Frutos, Luis Manuel, Gagliardi, Laura, Garavelli, Marco, Giussani, Angelo, Hoyer, Chad E., Li Manni, Giovanni, Lischka, Hans, Ma, Dongxia, Malmqvist, Per Åke, Müller, Thomas, Nenov, Artur, Olivucci, Massimo, Pedersen, Thomas Bondo, Peng, Daoling, Plasser, Felix, Pritchard, Ben, Reiher, Markus, Rivalta, Ivan, Schapiro, Igor, Segarra-Martí, Javier, Stenrup, Michael, Truhlar, Donald G., Ungur, Liviu, Valentini, Alessio, Vancoillie, Steven, Veryazov, Valera, Vysotskiy, Victor P., Weingart, Oliver, Zapata, Felipe, Lindh, Roland

“…In this report, we summarize and describe the recent unique updates and additions to the Molcas quantum chemistry program suite as contained in release version…”
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Universal Exciton Size in Organic Polymers is Determined by Nonlocal Orbital Exchange in Time-Dependent Density Functional Theory by Mewes, Stefanie A, Plasser, Felix, Dreuw, Andreas

“…The exciton size of the lowest singlet excited state in a diverse set of organic π-conjugated polymers is studied and found to be a universal,…”
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Statistical analysis of electronic excitation processes: Spatial location, compactness, charge transfer, and electron-hole correlation by Plasser, Felix, Thomitzni, Benjamin, Bäppler, Stefanie A., Wenzel, Jan, Rehn, Dirk R., Wormit, Michael, Dreuw, Andreas

“…We report the development of a set of excited‐state analysis tools that are based on the construction of an effective exciton wavefunction and its statistical…”
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A complementary approach to conjugated N -acyliminium formation through photoredox-catalyzed intermolecular radical addition to allenamides and allencarbamates by Koleoso, Olusesan K, Turner, Matthew, Plasser, Felix, Kimber, Marc C

“…An intermolecular radical addition, using photoredox catalysis, to allenamides and allencarbamates is reported. This transformation synthesizes N -acyl- N’…”
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The Multiradical Character of One- and Two-Dimensional Graphene Nanoribbons by Plasser, Felix, Pašalić, Hasan, Gerzabek, Martin H., Libisch, Florian, Reiter, Rafael, Burgdörfer, Joachim, Müller, Thomas, Shepard, Ron, Lischka, Hans

“…When is an acene stable? The pronounced multiradical character of graphene nanoribbons of different size and shape was investigated with high‐level…”
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Solvent-Mediated Rate Deceleration of Diels–Alder Reactions for Enhanced Selectivity: Quantum Mechanical Insights by Rehman, Umatur, Mansha, Asim, Plasser, Felix

“…Solvents can have a tremendous influence on the rate and selectivity of chemical reactions, but their effects are not always well accounted for. In the present…”
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Intramolecular Charge-Transfer Excited-State Processes in 4‑(N,N‑Dimethylamino)benzonitrile: The Role of Twisting and the πσ State by Georgieva, Ivelina, Aquino, Adélia J. A, Plasser, Felix, Trendafilova, Natasha, Köhn, Andreas, Lischka, Hans

“…The structural processes leading to dual fluorescence of 4-(di­methyl­amino)­benzo­nitrile in the gas phase and in acetonitrile solvent were investigated using…”
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Study of the Diradicaloid Character in a Prototypical Pancake-Bonded Dimer: The Stacked Tetracyanoethylene (TCNE) Anion Dimer and the Neutral K2TCNE2 Complex by Cui, Zhong-hua, Lischka, Hans, Mueller, Thomas, Plasser, Felix, Kertesz, Miklos

“…The π‐bonded tetracyanoethylene anion dimer (TCNE22−) and the neutral K2TCNE2 system have been investigated to obtain new insights into the unique features of…”
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Electronically Excited States in Poly(p‑phenylenevinylene): Vertical Excitations and Torsional Potentials from High-Level Ab Initio Calculations by Panda, Aditya N, Plasser, Felix, Aquino, Adelia J. A, Burghardt, Irene, Lischka, Hans

“…Ab initio second-order algebraic diagrammatic construction (ADC(2)) calculations using the resolution of the identity (RI) method have been performed on…”
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The effect of hydrogen bonding on the excited-state proton transfer in 2-(2'-hydroxyphenyl)benzothiazole: a TDDFT molecular dynamics study by Kungwan, Nawee, Plasser, Felix, Aquino, Adélia J A, Barbatti, Mario, Wolschann, Peter, Lischka, Hans

“…The dynamics of the excited-state proton transfer (ESPT) in a cluster of 2-(2'-hydroxyphenyl)benzothiazole (HBT) and hydrogen-bonded water molecules was…”
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Challenges in Simulating Light-Induced Processes in DNA by Marquetand, Philipp, Nogueira, Juan J, Mai, Sebastian, Plasser, Felix, Gonzalez, Leticia

“…In this contribution, we give a perspective on the main challenges in performing theoretical simulations of photoinduced phenomena within DNA and its molecular…”
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Color Fine‐Tuning of Optical Materials Through Rational Design by Holzer, Brigitte, Bintinger, Johannes, Lumpi, Daniel, Choi, Christopher, Kim, Youngwan, Stöger, Berthold, Hametner, Christian, Marchetti‐Deschmann, Martina, Plasser, Felix, Horkel, Ernst, Kymissis, Ioannis, Fröhlich, Johannes

“…We report on the feasibility for color fine‐tuning of optical materials using rational design principles based on chemical reasoning. For this purpose, a…”
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Energy Component Analysis for Electronically Excited States of Molecules: Why the Lowest Excited State Is Not Always the HOMO/LUMO Transition by Kimber, Patrick, Plasser, Felix

“…The ability to tune excited-state energies is crucial to many areas of molecular design. In many cases, this is done based on the energies of the highest…”
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