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  1. Article ; Online: Photochemistry of the pyruvate anion produces CO2, CO, CH3 –, CH3, and a low energy electron

    Connor J. Clarke / Jemma A. Gibbard / Lewis Hutton / Jan R. R. Verlet / Basile F. E. Curchod

    Nature Communications, Vol 13, Iss 1, Pp 1-

    2022  Volume 6

    Abstract: Pyruvic acid and its conjugate base, the pyruvate anion, are largely present in the atmosphere. Here the authors, using photoelectron imaging and quantum chemistry calculations, investigate the photochemistry of isolated pyruvate anions initiated by UVA ... ...

    Abstract Pyruvic acid and its conjugate base, the pyruvate anion, are largely present in the atmosphere. Here the authors, using photoelectron imaging and quantum chemistry calculations, investigate the photochemistry of isolated pyruvate anions initiated by UVA radiation and report the formation of CO2, CO, and CH3 − further decomposing into CH3 and a free electron.
    Keywords Science ; Q
    Language English
    Publishing date 2022-02-01T00:00:00Z
    Publisher Nature Portfolio
    Document type Article ; Online
    Database BASE - Bielefeld Academic Search Engine (life sciences selection)

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  2. Article ; Online: Geometric and electronic structure probed along the isomerisation coordinate of a photoactive yellow protein chromophore

    Cate S. Anstöter / Basile F. E. Curchod / Jan R. R. Verlet

    Nature Communications, Vol 11, Iss 1, Pp 1-

    2020  Volume 7

    Abstract: Resolving concerted nuclear and electronic motion in real-time is a primary goal in chemistry. The authors monitor nuclear and valence electronic dynamics in the excited state single-bond isomerisation of a chromophore of photoactive yellow protein, ... ...

    Abstract Resolving concerted nuclear and electronic motion in real-time is a primary goal in chemistry. The authors monitor nuclear and valence electronic dynamics in the excited state single-bond isomerisation of a chromophore of photoactive yellow protein, using time-resolved photoelectron imaging and electronic structure calculations.
    Keywords Science ; Q
    Language English
    Publishing date 2020-06-01T00:00:00Z
    Publisher Nature Portfolio
    Document type Article ; Online
    Database BASE - Bielefeld Academic Search Engine (life sciences selection)

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  3. Article ; Online: Geometric and electronic structure probed along the isomerisation coordinate of a photoactive yellow protein chromophore

    Cate S. Anstöter / Basile F. E. Curchod / Jan R. R. Verlet

    Nature Communications, Vol 11, Iss 1, Pp 1-

    2020  Volume 7

    Abstract: Resolving concerted nuclear and electronic motion in real-time is a primary goal in chemistry. The authors monitor nuclear and valence electronic dynamics in the excited state single-bond isomerisation of a chromophore of photoactive yellow protein, ... ...

    Abstract Resolving concerted nuclear and electronic motion in real-time is a primary goal in chemistry. The authors monitor nuclear and valence electronic dynamics in the excited state single-bond isomerisation of a chromophore of photoactive yellow protein, using time-resolved photoelectron imaging and electronic structure calculations.
    Keywords Science ; Q
    Language English
    Publishing date 2020-06-01T00:00:00Z
    Publisher Nature Publishing Group
    Document type Article ; Online
    Database BASE - Bielefeld Academic Search Engine (life sciences selection)

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  4. Article ; Online: Excited State Dynamics with Quantum Trajectories

    Basile F. E. Curchod / Ursula Rothlisberger / Ivano Tavernelli

    CHIMIA, Vol 66, Iss

    2012  Volume 4

    Abstract: Nuclear quantum dynamics beyond the Born-Oppenheimer approximation is performed using quantum trajectories. Withintheadiabaticrepresentationoftheelectronicstates, NABDY(NonAdiabaticBohmianDYnamics) is used in combination with DFT and LR-TDDFT to perform ... ...

    Abstract Nuclear quantum dynamics beyond the Born-Oppenheimer approximation is performed using quantum trajectories. Withintheadiabaticrepresentationoftheelectronicstates, NABDY(NonAdiabaticBohmianDYnamics) is used in combination with DFT and LR-TDDFT to perform on-the-fly nonadiabatic quantum dynamics. Simple numerical test systems and current limitations of the method are discussed.
    Keywords Born-oppenheimer approximation ; Linear-response time-dependent density functional theory ; Nonadiabatic dynamics ; Quantum trajectories ; Chemistry ; QD1-999
    Language German
    Publishing date 2012-04-01T00:00:00Z
    Publisher Swiss Chemical Society
    Document type Article ; Online
    Database BASE - Bielefeld Academic Search Engine (life sciences selection)

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  5. Article ; Online: Local Control Theory using Trajectory Surface Hopping and Linear-Response Time-Dependent Density Functional Theory

    Basile F. E. Curchod / Thomas J. Penfold / Ursula Rothlisberger / Ivano Tavernelli

    CHIMIA, Vol 67, Iss

    2013  Volume 4

    Abstract: The implementation of local control theory using nonadiabatic molecular dynamics within the framework of linear-response time-dependent density functional theory is discussed. The method is applied to study the photoexcitation of lithium fluoride, for ... ...

    Abstract The implementation of local control theory using nonadiabatic molecular dynamics within the framework of linear-response time-dependent density functional theory is discussed. The method is applied to study the photoexcitation of lithium fluoride, for which we demonstrate that this approach can efficiently generate a pulse, on-the-fly, able to control the population transfer between two selected electronic states. Analysis of the computed control pulse yields insights into the photophysics of the process identifying the relevant frequencies associated to the curvature of the initial and final state potential energy curves and their energy differences. The limitations inherent to the use of the trajectory surface hopping approach are also discussed.
    Keywords Born-oppenheimer approximation ; Linear-response time-dependent density functional theory ; Local control theory ; Nonadiabatic dynamics ; Chemistry ; QD1-999
    Subject code 541
    Language German
    Publishing date 2013-04-01T00:00:00Z
    Publisher Swiss Chemical Society
    Document type Article ; Online
    Database BASE - Bielefeld Academic Search Engine (life sciences selection)

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  6. Article ; Online: Nonadiabatic Molecular Dynamics Based on Trajectories

    Felipe Franco de Carvalho / Marine E. F. Bouduban / Basile F. E. Curchod / Ivano Tavernelli

    Entropy, Vol 16, Iss 1, Pp 62-

    2013  Volume 85

    Abstract: Performing molecular dynamics in electronically excited states requires the inclusion of nonadiabatic effects to properly describe phenomena beyond the Born-Oppenheimer approximation. This article provides a survey of selected nonadiabatic methods based ... ...

    Abstract Performing molecular dynamics in electronically excited states requires the inclusion of nonadiabatic effects to properly describe phenomena beyond the Born-Oppenheimer approximation. This article provides a survey of selected nonadiabatic methods based on quantum or classical trajectories. Among these techniques, trajectory surface hopping constitutes an interesting compromise between accuracy and efficiency for the simulation of medium- to large-scale molecular systems. This approach is, however, based on non-rigorous approximations that could compromise, in some cases, the correct description of the nonadiabatic effects under consideration and hamper a systematic improvement of the theory. With the help of an in principle exact description of nonadiabatic dynamics based on Bohmian quantum trajectories, we will investigate the origin of the main approximations in trajectory surface hopping and illustrate some of the limits of this approach by means of a few simple examples.
    Keywords nonadiabatic dynamics ; trajectory surface hopping ; Ehrenfest dynamics ; Bohmian dynamics ; Born-Oppenheimer approximation ; Science ; Q ; Astrophysics ; QB460-466 ; Physics ; QC1-999
    Subject code 541
    Language English
    Publishing date 2013-12-01T00:00:00Z
    Publisher MDPI AG
    Document type Article ; Online
    Database BASE - Bielefeld Academic Search Engine (life sciences selection)

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  7. Article ; Online: Ultrafast isomerization in acetylene dication after carbon K-shell ionization

    Zheng Li / Ludger Inhester / Chelsea Liekhus-Schmaltz / Basile F. E. Curchod / James W. Snyder / Nikita Medvedev / James Cryan / Timur Osipov / Stefan Pabst / Oriol Vendrell / Phil Bucksbaum / Todd J. Martinez

    Nature Communications, Vol 8, Iss 1, Pp 1-

    2017  Volume 7

    Abstract: The timescale of isomerization in molecules involving ultrafast migration of constituent atoms is difficult to measure. Here the authors report that sub-100 fs isomerization time on acetylene dication in lower electronic states is not possible and point ... ...

    Abstract The timescale of isomerization in molecules involving ultrafast migration of constituent atoms is difficult to measure. Here the authors report that sub-100 fs isomerization time on acetylene dication in lower electronic states is not possible and point to misinterpretation of recent experimental results.
    Keywords Science ; Q
    Language English
    Publishing date 2017-09-01T00:00:00Z
    Publisher Nature Publishing Group
    Document type Article ; Online
    Database BASE - Bielefeld Academic Search Engine (life sciences selection)

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  8. Article ; Online: Ultrafast isomerization in acetylene dication after carbon K-shell ionization

    Zheng Li / Ludger Inhester / Chelsea Liekhus-Schmaltz / Basile F. E. Curchod / James W. Snyder / Nikita Medvedev / James Cryan / Timur Osipov / Stefan Pabst / Oriol Vendrell / Phil Bucksbaum / Todd J. Martinez

    Nature Communications, Vol 8, Iss 1, Pp 1-

    2017  Volume 7

    Abstract: The timescale of isomerization in molecules involving ultrafast migration of constituent atoms is difficult to measure. Here the authors report that sub-100 fs isomerization time on acetylene dication in lower electronic states is not possible and point ... ...

    Abstract The timescale of isomerization in molecules involving ultrafast migration of constituent atoms is difficult to measure. Here the authors report that sub-100 fs isomerization time on acetylene dication in lower electronic states is not possible and point to misinterpretation of recent experimental results.
    Keywords Science ; Q
    Language English
    Publishing date 2017-09-01T00:00:00Z
    Publisher Nature Portfolio
    Document type Article ; Online
    Database BASE - Bielefeld Academic Search Engine (life sciences selection)

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  9. Article ; Online: Mechanical (QM/MM) Simulations of Adiabatic and Nonadiabatic Ultrafast Phenomena

    Basile F. E. Curchod / Pabloc Campomanes / Andrey Laktionov / Marilisa Neri / Thomas J. Penfold / Stefano Vanni / Ivano Tavernelli / Ursula Rothlisberger

    CHIMIA, Vol 65, Iss

    2011  Volume 5

    Abstract: A thorough theoretical description of ultrafast phenomena that occur in complex systems constitutes a formidable challenge. It not only necessitates the use of quantum mechanical methods that can describe ground and possibly even electronically excited ... ...

    Abstract A thorough theoretical description of ultrafast phenomena that occur in complex systems constitutes a formidable challenge. It not only necessitates the use of quantum mechanical methods that can describe ground and possibly even electronically excited state potential energy surfaces with sufficient accuracy but also calls for approaches that can take the real-time dynamics of a system and the coupling between its electronic and nuclear degrees of freedom fully into account. Over the last years, our group has been active in the development of mixed quantum mechanical/molecular mechanical (QM/MM) methods for the in situ simulations of dynamical phenomena in ground and excited states within the adiabatic (Born-Oppenheimer) approximation. Recently, we have extended our theoretical tools with the explicit inclusion of nonadiabatic effects in the framework of Ehrenfest dynamics and Tully's fewest switches surface hopping. These extensions allow the theoretical description of nonadiabatic ultrafast phenomena in the gas phase as well as in solution, and complex biological environments.
    Keywords Excited states ; First-principles molecular dynamics ; Nonadiabatic dynamics ; Qm/mm simulations ; Rhodopsin ; Time-dependent density functional theory ; Chemistry ; QD1-999
    Subject code 541
    Language German
    Publishing date 2011-05-01T00:00:00Z
    Publisher Swiss Chemical Society
    Document type Article ; Online
    Database BASE - Bielefeld Academic Search Engine (life sciences selection)

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  10. Article ; Online: Pushing the Frontiers of First-Principles Based Computer Simulations of Chemical and Biological Systems

    Elizabeth Brunk / Ivano Tavernelli / Stefano Vanni / Thomas J. Penfold / Giulia Palermo / Marilisa Neri / Marco Micciarelli / Andrey Laktionov / Julian Garrec / Manuel Doemer / Polydefkis Diamantis / Basile F. E. Curchod / F. Franco de Carvalho / Pablo Campomanes / Prashanth Athri / Negar Ashari / Ursula Rothlisberger

    CHIMIA, Vol 65, Iss

    2011  Volume 9

    Abstract: The Laboratory of Computational Chemistry and Biochemistry is active in the development and application of first-principles based simulations of complex chemical and biochemical phenomena. Here, we review some of our recent efforts in extending these ... ...

    Abstract The Laboratory of Computational Chemistry and Biochemistry is active in the development and application of first-principles based simulations of complex chemical and biochemical phenomena. Here, we review some of our recent efforts in extending these methods to larger systems, longer time scales and increased accuracies. Their versatility is illustrated with a diverse range of applications, ranging from the determination of the gas phase structure of the cyclic decapeptide gramicidin S, to the study of G protein coupled receptors, the interaction of transition metal based anti-cancer agents with protein targets, the mechanism of action of DNA repair enzymes, the role of metal ions in neurodegenerative diseases and the computational design of dye-sensitized solar cells. Many of these projects are done in collaboration with experimental groups from the Institute of Chemical Sciences and Engineering (ISIC) at the EPFL.
    Keywords Anti-cancer ; Dna repair ; Excited states ; First-principles molecular dynamics ; Force matching ; Gpcr ; Chemistry ; QD1-999
    Subject code 612
    Language German
    Publishing date 2011-09-01T00:00:00Z
    Publisher Swiss Chemical Society
    Document type Article ; Online
    Database BASE - Bielefeld Academic Search Engine (life sciences selection)

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