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  1. Artikel ; Online: Role of Ultrafast Internal Conversion and Intersystem Crossing in the Nonadiabatic Relaxation Dynamics of

    Vörös, Dóra / Mai, Sebastian

    The journal of physical chemistry. A

    2023  Band 127, Heft 28, Seite(n) 5872–5886

    Abstract: ... ...

    Abstract ortho
    Sprache Englisch
    Erscheinungsdatum 2023-07-05
    Erscheinungsland United States
    Dokumenttyp Journal Article
    ISSN 1520-5215
    ISSN (online) 1520-5215
    DOI 10.1021/acs.jpca.3c02899
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  2. Artikel ; Online: Excited states of ortho-nitrobenzaldehyde as a challenging case for single- and multi-reference electronic structure theory.

    Vörös, Dóra / Mai, Sebastian

    Journal of computational chemistry

    2023  Band 44, Heft 14, Seite(n) 1381–1394

    Abstract: We present a large set of vertical excitation calculations for the ortho-nitrobenzaldehyde (oNBA) molecule, which exhibits a very challenging excited-state electronic structure like other nitroaromatic compounds. The single-reference methods produce ... ...

    Abstract We present a large set of vertical excitation calculations for the ortho-nitrobenzaldehyde (oNBA) molecule, which exhibits a very challenging excited-state electronic structure like other nitroaromatic compounds. The single-reference methods produce mostly consistent results up to about 5.5 eV. By contrast, the CAS second-order perturbation theory (CASPT2) results depend sensitively on the employed parameters. At the CAS self-consistent field level, the energies of the bright
    Sprache Englisch
    Erscheinungsdatum 2023-02-24
    Erscheinungsland United States
    Dokumenttyp Journal Article
    ZDB-ID 1479181-X
    ISSN 1096-987X ; 0192-8651
    ISSN (online) 1096-987X
    ISSN 0192-8651
    DOI 10.1002/jcc.27093
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  3. Artikel ; Online: Interplay between protonation and Jahn-Teller effects in a manganese vanadium cubane water oxidation catalyst.

    Tippner, Simon / Lechner, Patrick / González, Leticia / Mai, Sebastian

    The Journal of chemical physics

    2024  Band 160, Heft 8

    Abstract: Understanding the protonation behavior of metal-oxo water oxidation catalysts is essential to improve catalyst efficiency and long-term performance, as well as to tune their properties for specific applications. In this work, we explore the basicity and ... ...

    Abstract Understanding the protonation behavior of metal-oxo water oxidation catalysts is essential to improve catalyst efficiency and long-term performance, as well as to tune their properties for specific applications. In this work, we explore the basicity and protonation effects of the highly active water oxidation catalyst [(Mn4O4) (V4O13) (OAc)3]3- using density functional theory. We computed the relative free energies of protonation in a systematic fashion for all symmetry-inequivalent O atoms, where the presence of multiple oxidation states from Mn4IV to Mn4III and a rich Jahn-Teller isomerism adds a significant amount of complexity. For high oxidation states, the compound behaves like some other polyoxometalates, showing protonation preferably at the terminal and μ2-bridging O atoms of the vanadate cap. However, upon reduction, eventually, the protonation preference switches to the cubane O atoms, mostly driven by a strong increase in basicity for O atoms located along the Jahn-Teller axes. Our work further evidences that protonation can potentially lead to several chemical transformations, like disproportionation and charge transfer to vanadium, dissociation of ligands, or the opening of the cubane structure. Our simulated UV/Vis absorption spectra additionally provide valuable insights about how the protonation of the catalyst could be tracked experimentally. Overall, our analysis highlights the complexity involved in the protonation of heterometallic polyoxometalate clusters.
    Sprache Englisch
    Erscheinungsdatum 2024-02-27
    Erscheinungsland United States
    Dokumenttyp Journal Article
    ZDB-ID 3113-6
    ISSN 1089-7690 ; 0021-9606
    ISSN (online) 1089-7690
    ISSN 0021-9606
    DOI 10.1063/5.0189673
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  4. Artikel ; Online: Resolving Photoinduced Femtosecond Three-Dimensional Solute-Solvent Dynamics through Surface Hopping Simulations.

    Polonius, Severin / Lehrner, David / González, Leticia / Mai, Sebastian

    Journal of chemical theory and computation

    2024  

    Abstract: Photoinduced dynamics in solution is governed by mutual solute-solvent interactions, which give rise to phenomena like solvatochromism, the Stokes shift, dual fluorescence, or charge transfer. Understanding these phenomena requires simulating the solute' ... ...

    Abstract Photoinduced dynamics in solution is governed by mutual solute-solvent interactions, which give rise to phenomena like solvatochromism, the Stokes shift, dual fluorescence, or charge transfer. Understanding these phenomena requires simulating the solute's photoinduced dynamics and simultaneously resolving the three-dimensional solvent distribution dynamics. If using trajectory surface hopping (TSH) to this aim, thousands of trajectories are required to adequately sample the time-dependent three-dimensional solvent distribution functions, and thus resolve the solvent dynamics with sub-Ångstrom and femtosecond accuracy and sufficiently low noise levels. Unfortunately, simulating thousands of trajectories with TSH in the framework of hybrid quantum mechanical/molecular mechanical (QM/MM) can be prohibitively expensive when employing ab initio electronic structure methods. To tackle this challenge, we recently introduced a computationally efficient approach that combines efficient linear vibronic coupling models with molecular mechanics (LVC/MM) via electrostatic embedding [Polonius et al., JCTC
    Sprache Englisch
    Erscheinungsdatum 2024-05-20
    Erscheinungsland United States
    Dokumenttyp Journal Article
    ISSN 1549-9626
    ISSN (online) 1549-9626
    DOI 10.1021/acs.jctc.4c00169
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  5. Artikel ; Online: Excited-State Dynamics Simulations of a Light-Driven Molecular Motor in Solution.

    Wen, Jin / Mai, Sebastian / González, Leticia

    The journal of physical chemistry. A

    2023  Band 127, Heft 45, Seite(n) 9520–9529

    Abstract: Molecular motors, where light can be transformed into motion, are promising in the design of nanomechanical devices. For applications, however, finding relationships between molecular motion and the environment is important. Here, we report the study of ... ...

    Abstract Molecular motors, where light can be transformed into motion, are promising in the design of nanomechanical devices. For applications, however, finding relationships between molecular motion and the environment is important. Here, we report the study of excited-state dynamics of an overcrowded alkene in solution using a hybrid quantum mechanics/molecular mechanics (QM/MM) approach combined with excited-state molecular dynamics simulations. Using QM/MM surface-hopping trajectories, we calculated time-resolved emission and transient absorption spectra. These show the rise of a short-lived Franck-Condon state, followed by the formation of a dark state in the first 150 fs before the molecular motor relaxes to the ground state in about 1 ps. From the analysis of radial distribution functions, we infer that the orientation of the solvent with respect to the molecular motor in the electronic excited state is similar to that in the ground state during the photoisomerization.
    Sprache Englisch
    Erscheinungsdatum 2023-11-02
    Erscheinungsland United States
    Dokumenttyp Journal Article
    ISSN 1520-5215
    ISSN (online) 1520-5215
    DOI 10.1021/acs.jpca.3c05841
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  6. Artikel ; Online: LVC/MM: A Hybrid Linear Vibronic Coupling/Molecular Mechanics Model with Distributed Multipole-Based Electrostatic Embedding for Highly Efficient Surface Hopping Dynamics in Solution.

    Polonius, Severin / Zhuravel, Oleksandra / Bachmair, Brigitta / Mai, Sebastian

    Journal of chemical theory and computation

    2023  Band 19, Heft 20, Seite(n) 7171–7186

    Abstract: We present a theoretical framework for a hybrid linear vibronic coupling model electrostatically embedded into a molecular mechanics environment, termed the linear vibronic coupling/molecular mechanics (LVC/MM) method, for the surface hopping including ... ...

    Abstract We present a theoretical framework for a hybrid linear vibronic coupling model electrostatically embedded into a molecular mechanics environment, termed the linear vibronic coupling/molecular mechanics (LVC/MM) method, for the surface hopping including arbitrary coupling (SHARC) molecular dynamics package. Electrostatic embedding is realized through the computation of interactions between environment point charges and distributed multipole expansions (DMEs, up to quadrupoles) that represent each electronic state and transition densities in the diabatic basis. The DME parameters are obtained through a restrained electrostatic potential (RESP) fit, which we extended to yield higher-order multipoles. We also implemented in SHARC a scheme for achieving roto-translational invariance of LVC models as well as a general quantum mechanics/molecular mechanics (QM/MM) interface, an OpenMM interface, and restraining potentials for simulating liquid droplets. Using thioformaldehyde in water as a test case, we demonstrate that LVC/MM can accurately reproduce the solvation structure and energetics of rigid solutes, with errors on the order of 1-2 kcal/mol compared to a BP86/MM reference. The implementation in SHARC is shown to be very efficient, enabling the simulation of trajectories on the nanosecond time scale in a matter of days.
    Sprache Englisch
    Erscheinungsdatum 2023-10-03
    Erscheinungsland United States
    Dokumenttyp Journal Article
    ISSN 1549-9626
    ISSN (online) 1549-9626
    DOI 10.1021/acs.jctc.3c00805
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  7. Artikel: Adsorption of 4-(

    Vörös, Dóra / Angeletti, Andrea / Franchini, Cesare / Mai, Sebastian / González, Leticia

    The journal of physical chemistry. C, Nanomaterials and interfaces

    2023  Band 127, Heft 47, Seite(n) 22964–22974

    Abstract: Stilbenes are a compelling class of organic photoswitches with a high degree of tunability that sensitively depend on their environment. In this study, we investigate the adsorption properties of 4-( ...

    Abstract Stilbenes are a compelling class of organic photoswitches with a high degree of tunability that sensitively depend on their environment. In this study, we investigate the adsorption properties of 4-(
    Sprache Englisch
    Erscheinungsdatum 2023-11-17
    Erscheinungsland United States
    Dokumenttyp Journal Article
    ISSN 1932-7447
    ISSN 1932-7447
    DOI 10.1021/acs.jpcc.3c05552
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  8. Artikel ; Online: Molecular Photochemistry: Recent Developments in Theory.

    Mai, Sebastian / González, Leticia

    Angewandte Chemie (International ed. in English)

    2020  Band 59, Heft 39, Seite(n) 16832–16846

    Abstract: Photochemistry is a fascinating branch of chemistry that is concerned with molecules and light. However, the importance of simulating light-induced processes is reflected also in fields as diverse as biology, material science, and medicine. This ... ...

    Abstract Photochemistry is a fascinating branch of chemistry that is concerned with molecules and light. However, the importance of simulating light-induced processes is reflected also in fields as diverse as biology, material science, and medicine. This Minireview highlights recent progress achieved in theoretical chemistry to calculate electronically excited states of molecules and simulate their photoinduced dynamics, with the aim of reaching experimental accuracy. We focus on emergent methods and give selected examples that illustrate the progress in recent years towards predicting complex electronic structures with strong correlation, calculations on large molecules, describing multichromophoric systems, and simulating non-adiabatic molecular dynamics over long time scales, for molecules in the gas phase or in complex biological environments.
    Sprache Englisch
    Erscheinungsdatum 2020-06-17
    Erscheinungsland Germany
    Dokumenttyp Journal Article ; Review ; Research Support, Non-U.S. Gov't
    ZDB-ID 2011836-3
    ISSN 1521-3773 ; 1433-7851
    ISSN (online) 1521-3773
    ISSN 1433-7851
    DOI 10.1002/anie.201916381
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  9. Artikel ; Online: Identification of important normal modes in nonadiabatic dynamics simulations by coherence, correlation, and frequency analyses.

    Mai, Sebastian / González, Leticia

    The Journal of chemical physics

    2019  Band 151, Heft 24, Seite(n) 244115

    Abstract: Nonadiabatic dynamics simulations of molecules with a large number of nuclear degrees of freedom become increasingly feasible, but there is still a need to extract from such simulations a small number of most important modes of nuclear motion, for ... ...

    Abstract Nonadiabatic dynamics simulations of molecules with a large number of nuclear degrees of freedom become increasingly feasible, but there is still a need to extract from such simulations a small number of most important modes of nuclear motion, for example, to obtain general insight or to construct low-dimensional model potentials for further simulations. Standard techniques for this dimensionality reduction employ statistical methods that identify the modes that account for the largest variance in nuclear positions. However, large-amplitude motion is not necessarily a good proxy for the influence of a mode on the electronic wave function evolution. Hence, we report three analysis techniques aimed at extracting from surface hopping nonadiabatic dynamics simulations the vibrational modes that are most strongly affected by the electronic excitation and that most significantly affect the interaction of the electronic states. The first technique identifies coherent nuclear motion after excitation from the ratio between total variance and variance of the average trajectory. The second strategy employs linear regression to find normal modes that have a statistically significant effect on excitation energies, energy gaps, or wave function overlaps. The third approach uses time-frequency analysis to find normal modes, where the vibrational frequencies change during the dynamics simulation. All three techniques are applied to the case of surface hopping trajectories of [Re(CO)
    Sprache Englisch
    Erscheinungsdatum 2019-10-07
    Erscheinungsland United States
    Dokumenttyp Journal Article
    ZDB-ID 3113-6
    ISSN 1089-7690 ; 0021-9606
    ISSN (online) 1089-7690
    ISSN 0021-9606
    DOI 10.1063/1.5129335
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  10. Artikel: Unconventional two-step spin relaxation dynamics of [Re(CO)

    Mai, Sebastian / González, Leticia

    Chemical science

    2019  Band 10, Heft 44, Seite(n) 10405–10411

    Abstract: Changes of molecular spin are ubiquitous in chemistry and biology. Among spin flip processes, one of the fastest is intersystem crossing (ISC) in transition metal complexes. Here, we investigate the spin relaxation dynamics and emission spectrum of [Re( ... ...

    Abstract Changes of molecular spin are ubiquitous in chemistry and biology. Among spin flip processes, one of the fastest is intersystem crossing (ISC) in transition metal complexes. Here, we investigate the spin relaxation dynamics and emission spectrum of [Re(CO)
    Sprache Englisch
    Erscheinungsdatum 2019-09-27
    Erscheinungsland England
    Dokumenttyp Journal Article
    ZDB-ID 2559110-1
    ISSN 2041-6539 ; 2041-6520
    ISSN (online) 2041-6539
    ISSN 2041-6520
    DOI 10.1039/c9sc03671g
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