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  1. Article ; Online: Taming Disulfide Bonds with Laser Fields. Nonadiabatic Surface-Hopping Simulations in a Ruthenium Complex.

    Heindl, Moritz / González, Leticia

    The journal of physical chemistry letters

    2022  Volume 13, Issue 8, Page(s) 1894–1900

    Abstract: Laser control of chemical reactions is a challenging field of research. In particular, the theoretical description of coupled electronic and nuclear motion in the presence of laser fields is not a trivial task and simulations are mostly restricted to ... ...

    Abstract Laser control of chemical reactions is a challenging field of research. In particular, the theoretical description of coupled electronic and nuclear motion in the presence of laser fields is not a trivial task and simulations are mostly restricted to small systems or molecules treated within reduced dimensionality. Here, we demonstrate how the excited state dynamics of [Ru(
    Language English
    Publishing date 2022-02-17
    Publishing country United States
    Document type Journal Article
    ISSN 1948-7185
    ISSN (online) 1948-7185
    DOI 10.1021/acs.jpclett.1c04143
    Database MEDical Literature Analysis and Retrieval System OnLINE

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  2. Article ; Online: Validating fewest-switches surface hopping in the presence of laser fields.

    Heindl, Moritz / González, Leticia

    The Journal of chemical physics

    2021  Volume 154, Issue 14, Page(s) 144102

    Abstract: The capability of fewest-switches surface hopping (FSSH) to describe non-adiabatic dynamics under explicit excitation with external fields is evaluated. Different FSSH parameters are benchmarked against multi-configurational time dependent Hartree (MCTDH) ...

    Abstract The capability of fewest-switches surface hopping (FSSH) to describe non-adiabatic dynamics under explicit excitation with external fields is evaluated. Different FSSH parameters are benchmarked against multi-configurational time dependent Hartree (MCTDH) reference calculations using SO
    Language English
    Publishing date 2021-04-15
    Publishing country United States
    Document type Journal Article
    ZDB-ID 3113-6
    ISSN 1089-7690 ; 0021-9606
    ISSN (online) 1089-7690
    ISSN 0021-9606
    DOI 10.1063/5.0044807
    Database MEDical Literature Analysis and Retrieval System OnLINE

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    In stock of ZB MED Bonn / Germany

    Z 4' 49/16: Show issues

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  3. Book ; Thesis: Sepsis bei Frühgeborenen

    Heindl, Martin

    eine Längsschnittuntersuchung mit Prüfung und Wertung verschiedener diagnostischer Parameter unter Miteinbeziehung einer Methode zur Differenzierung vitaler und devitalisierter Granulozyten

    1989  

    Size 160 S. : Ill., graph. Darst.
    Document type Book ; Thesis
    Thesis / German Habilitation thesis München, Univ., Diss., 1989
    HBZ-ID HT003694646
    Database Catalogue ZB MED Medicine, Health

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    In stock of ZB MED Cologne/Königswinter

    Shelf markLoan statusLocation
    91 D 427 order for loan Magazin

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  4. Article ; Online: From Surface Hopping to Quantum Dynamics and Back. Finding Essential Electronic and Nuclear Degrees of Freedom and Optimal Surface Hopping Parameters.

    Gómez, Sandra / Heindl, Moritz / Szabadi, András / González, Leticia

    The journal of physical chemistry. A

    2019  Volume 123, Issue 38, Page(s) 8321–8332

    Abstract: We report an efficient iterative procedure that exploits surface-hopping trajectory methods and quantum dynamics to achieve two complementary purposes: to identify the minimum dimensionality of a molecular Hamiltonian in terms of electronic and nuclear ... ...

    Abstract We report an efficient iterative procedure that exploits surface-hopping trajectory methods and quantum dynamics to achieve two complementary purposes: to identify the minimum dimensionality of a molecular Hamiltonian in terms of electronic and nuclear degrees of freedom to study radiationless relaxation mechanisms as well as to provide a reference quantum dynamical calculation that allows assessing of the validity of surface-hopping parameters. This double goal is achieved by a feedback loop between surface hopping and MCTDH calculations based on potential energy surfaces parametrized with a linear vibronic coupling method. Initially, a surface hopping calculation in full dimensionality with a chosen set of parameters is performed, and it is repeated, gradually reducing its dimensionality until divergence with the initial calculation is observed or the system is small enough to be treated quantum dynamically. A comparison between the quantum dynamics and surface hopping simulations dictates the validity of the surface hopping parameters. Using these new parameters, the reduction loop is started again, until convergence. As an example, this strategy is applied to simulate the ultrafast intersystem crossing dynamics of [PtBr
    Language English
    Publishing date 2019-09-16
    Publishing country United States
    Document type Journal Article
    ISSN 1520-5215
    ISSN (online) 1520-5215
    DOI 10.1021/acs.jpca.9b06103
    Database MEDical Literature Analysis and Retrieval System OnLINE

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  5. Book: Emergency nursing

    HEINDL, M. C.

    (THE NURSING CLINICS OF NORTH AMERICA ; 16,1)

    1981  

    Title variant CHILD ABUSE AND NEGLECT
    Author's details JUDY L. SPINELLA, GUEST ED. CHILD ABUSE AND NEGLEGT / M. CATHERINE HEINDL, GUEST ED
    Series title THE NURSING CLINICS OF NORTH AMERICA ; 16,1
    Size VI,191 S.
    Publisher Saunders
    Publishing place PHILADELPHIA, PA. (U.A.)
    Document type Book
    HBZ-ID HT000067465
    Database Catalogue ZB MED Medicine, Health

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    In stock of ZB MED Cologne/Königswinter

    Shelf markLoan statusLocation
    SE 166 -16,1- verfügbar in Königswinter Königswinter

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  6. Article ; Online: Surface Hopping Dynamics on Vibronic Coupling Models.

    Zobel, J Patrick / Heindl, Moritz / Plasser, Felix / Mai, Sebastian / González, Leticia

    Accounts of chemical research

    2021  Volume 54, Issue 20, Page(s) 3760–3771

    Abstract: The simulation of photoinduced non-adiabatic dynamics is of great relevance in many scientific disciplines, ranging from physics and materials science to chemistry and biology. Upon light irradiation, different relaxation processes take place in which ... ...

    Abstract The simulation of photoinduced non-adiabatic dynamics is of great relevance in many scientific disciplines, ranging from physics and materials science to chemistry and biology. Upon light irradiation, different relaxation processes take place in which electronic and nuclear motion are intimately coupled. These are best described by the time-dependent molecular Schrödinger equation, but its solution poses fundamental practical challenges to contemporary theoretical chemistry. Two widely used and complementary approaches to this problem are multiconfigurational time-dependent Hartree (MCTDH) and trajectory surface hopping (SH). MCTDH is an accurate fully quantum-mechanical technique but often is feasible only in reduced dimensionality, in combination with approximate vibronic coupling (VC) Hamiltonians, or both (i.e., reduced-dimensional VC potentials). In contrast, SH is a quantum-classical technique that neglects most nuclear quantum effects but allows nuclear dynamics in full dimensionality by calculating potential energy surfaces on the fly. If nuclear quantum effects do not play a central role and a linear VC (LVC) Hamiltonian is appropriate-e.g., for stiff molecules that generally keep their conformation in the excited state-then it seems advantageous to combine the efficient LVC and SH techniques. In this Account, we describe how surface hopping based on an LVC Hamiltonian (SH/LVC)-as recently implemented in the SHARC surface hopping package-can provide an economical and automated approach to simulate non-adiabatic dynamics. First, we illustrate the potential of SH/LVC in a number of showcases, including intersystem crossing in SO
    Language English
    Publishing date 2021-09-27
    Publishing country United States
    Document type Journal Article ; Research Support, Non-U.S. Gov't
    ZDB-ID 1483291-4
    ISSN 1520-4898 ; 0001-4842
    ISSN (online) 1520-4898
    ISSN 0001-4842
    DOI 10.1021/acs.accounts.1c00485
    Database MEDical Literature Analysis and Retrieval System OnLINE

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  7. Article: Aus dem PSP-Leben: Gottfried Heindl

    Heindl, M.

    PSP-Rundschau

    2005  Volume -, Issue 2, Page(s) 12–13

    Language German
    Document type Article
    ZDB-ID 2256043-9
    ISSN 1860-5222
    Database Current Contents Medicine

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    In stock of ZB MED Cologne/Königswinter

    Zs.A 6391: Show issues Location:
    Je nach Verfügbarkeit (siehe Angabe bei Bestand)
    bis Jg. 2021: Bestellungen von Artikeln über das Online-Bestellformular
    ab Jg. 2022: Lesesaal (EG)

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  8. Article ; Online: Additive polarizabilities of halides in ionic liquids and organic solvents.

    Heid, Esther / Heindl, Moritz / Dienstl, Patricia / Schröder, Christian

    The Journal of chemical physics

    2018  Volume 149, Issue 4, Page(s) 44302

    Abstract: The design of room-temperature ionic liquids featuring high refractive indices is desirable for a number of applications. Introducing strongly polarizable (poly)halides as anions is a promising route to increase the polarizability of an ionic liquid and ... ...

    Abstract The design of room-temperature ionic liquids featuring high refractive indices is desirable for a number of applications. Introducing strongly polarizable (poly)halides as anions is a promising route to increase the polarizability of an ionic liquid and thus the refractive index. Based on the experimental refractive indices and mass densities of imidazolium ionic liquids, additive atomic polarizabilities and volumes for chlorine, bromine, and iodine are determined. In addition, atomic polarizabilities and volumes for halide atoms in organic solvents are calculated and compared to ionic liquids. We find that especially iodine behaves differently in anions than in neutral or cationic species. A quantum-mechanical calculation of molecular and atomic polarizabilities complements and enhances the designed regression analysis. The gained insights into halide polarizability and volume are deployed to predict the refractive index of arbitrary ionic liquids.
    Language English
    Publishing date 2018-07-28
    Publishing country United States
    Document type Journal Article
    ZDB-ID 3113-6
    ISSN 1089-7690 ; 0021-9606
    ISSN (online) 1089-7690
    ISSN 0021-9606
    DOI 10.1063/1.5043156
    Database MEDical Literature Analysis and Retrieval System OnLINE

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    In stock of ZB MED Bonn / Germany

    Z 4' 49/16: Show issues

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  9. Article ; Online: Vibrational Sampling and Solvent Effects on the Electronic Structure of the Absorption Spectrum of 2-Nitronaphthalene.

    Zobel, J Patrick / Heindl, Moritz / Nogueira, Juan J / González, Leticia

    Journal of chemical theory and computation

    2018  Volume 14, Issue 6, Page(s) 3205–3217

    Abstract: The influence of vibrational motion on electronic excited state properties is investigated for the organic chromophore 2-nitronaphtalene in methanol. Specifically, the performance of two vibrational sampling techniques - Wigner sampling and sampling from ...

    Abstract The influence of vibrational motion on electronic excited state properties is investigated for the organic chromophore 2-nitronaphtalene in methanol. Specifically, the performance of two vibrational sampling techniques - Wigner sampling and sampling from an ab initio molecular dynamics trajectory- is assessed, in combination with implicit and explicit solvent models. The effects of the different sampling/solvent combinations on the energy and electronic character of the absorption bands are analyzed in terms of charge transfer and exciton size, computed from the electronic transition density. The absorption spectra obtained using sampling techniques and its underlying properties are compared to those of the electronic excited states calculated at the Franck-Condon equilibrium geometry. It is found that the absorption bands of the vibrational ensembles are red-shifted compared to the Franck-Condon bright states, and this red-shift scales with the displacement from the equilibrium geometry. Such displacements are found larger and better described when using ensembles from the harmonic Wigner distribution than snapshots from the molecular dynamics trajectory. Particularly relevant is the torsional motion of the nitro group that quenches the charge transfer character of some of the absorption bands. This motion, however, is better described in the molecular dynamics trajectory. Thus, none of the vibrational sampling approaches can satisfactorily capture all important aspects of the nuclear motion. The inclusion of solvent also red-shifts the absorption bands with respect to the gas phase. This red-shift scales with the charge-transfer character of the bands and is found larger for the implicit than for the explicit solvent model. The advantages and drawbacks of the different sampling and solvent models are discussed to guide future research on the calculation of UV-vis spectra of nitroaromatic compounds.
    Language English
    Publishing date 2018-06-12
    Publishing country United States
    Document type Journal Article
    ISSN 1549-9626
    ISSN (online) 1549-9626
    DOI 10.1021/acs.jctc.8b00198
    Database MEDical Literature Analysis and Retrieval System OnLINE

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  10. Article ; Online: Excited-State Dynamics of [Ru(

    Heindl, Moritz / Hongyan, Jiang / Hua, Shao-An / Oelschlegel, Manuel / Meyer, Franc / Schwarzer, Dirk / González, Leticia

    Inorganic chemistry

    2021  Volume 60, Issue 3, Page(s) 1672–1682

    Abstract: The novel photosensitizer [Ru( ...

    Abstract The novel photosensitizer [Ru(
    Language English
    Publishing date 2021-01-12
    Publishing country United States
    Document type Journal Article
    ZDB-ID 1484438-2
    ISSN 1520-510X ; 0020-1669
    ISSN (online) 1520-510X
    ISSN 0020-1669
    DOI 10.1021/acs.inorgchem.0c03163
    Database MEDical Literature Analysis and Retrieval System OnLINE

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