FS-CFELCMI

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2018-03-23
11:09
OpenAccess [PUBDB-2018-01536] Journal Article
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RichMol: A general variational approach for rovibrational molecular dynamics in external electric fields
A general variational approach for computing the rovibrational dynamics of polyatomic molecules in thepresence of external electric fields is presented. Highly accurate, full-dimensional variational calculationsprovide a basis of field-free rovibrational states for evaluating the rovibrational matrix elements of high-rankCartesian tensor operators, and for solving the time-dependent Schrödinger equation. [...]
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2018-03-15
10:24
OpenAccess [PUBDB-2018-01479] Journal Article
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Communication: Strong laser alignment of solvent-solute aggregates in the gas-phase
trong quasi-adiabatic laser alignment of the indole-water-dimer clusters, an amino-acid chromophore bound to a single water molecule through a hydrogen bond, was experimentally realized. The alignment was visualized through ion and electron imaging following strong-field ionization. [...]
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2018-01-09
13:41
[PUBDB-2018-00288] Journal Article
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Imaging the inelastic scattering of vibrationally excited NO ($v  = 1$) with Ar
The inelastic scattering of vibrationally excited NO ($v = 1$) with Ar at a collision energy of 3.0  kcal  mol$^{−1}$ was investigated in crossed beams. Vibrationally excited NO was generated by flash heating and rotationally cooled by the supersonic expansion. [...]
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2017-12-22
15:55
OpenAccess [PUBDB-2017-14103] Bachelor Thesis
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Preparatory studies on diiodo-molecules for use in gas phase electron diffraction
53 pp. (2017) [10.3204/PUBDB-2017-14103] = Bachelorarbeit, University of Hamburg, 2017  GO
In the framework of this thesis several candidate molecules were tested with regard to their feasibility for benchmark electron diffraction experiments on controlled gaseous samples. Electron diffraction serves as a tool for structure determination of molecules in the gas phase without the need for crystalline samples. [...]
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2017-12-21
10:27
[PUBDB-2017-13932] Journal Article
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Antagonistic Interplay Between an Intermolecular CH···O and an Intramolecular OH···O Hydrogen Bond in a 1:1 Complex Between 1,2-Cyclohexanedione and Chloroform: A Combined Matrix Isolation Infrared and Quantum Chemistry Study
Matrix isolation infrared spectra of a weak C–H···O hydrogen-bonded complex between the keto–enol form of 1,2-cyclohexanedione (HCHD) and chloroform have been measured. The spectra reveal that the intramolecular O–H···O H-bond of HCHD is weakened as a result of complex formation, manifesting in prominent blue shift (∼23 cm$^{–1}$) of the νO–H band and red shifts (∼7 cm$^{–1}$) of ν$_{C═O}$ bands of the acceptor (HCHD). [...]
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2017-12-19
12:27
OpenAccess [PUBDB-2017-13720] Preprint/Report
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Hydrogen Bonds in Excited State Proton Transfer
[arXiv:1712.05655]
Hydrogen bonding interactions between biological chromophores and their surrounding protein and solvent environment significantly affect the photochemical pathways of the chromophore and its biological function. A common first step in the dynamics of these systems is excited state proton transfer between the non-covalently bound molecules, which stabilises the system against dissociation and principally alters relaxation pathways. [...]
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2017-12-19
12:20
OpenAccess [PUBDB-2017-13718] Preprint/Report
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Resonant multiphoton ionisation probe of the photodissociation dynamics of ammonia
[arXiv:1712.05646]
The dissociation dynamics of the $\tilde{A}$-state of ammonia have been studied using a resonant multiphoton ionisation probe in a photoelectron spectroscopy experiment. The use of a resonant intermediate in the multiphoton ionisation process changes the ionisation propensity, allowing access to different ion states when compared with equivalent single photon ionisation experiments. [...]
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2017-12-19
12:16
OpenAccess [PUBDB-2017-13716] Preprint/Report
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Ab-initio surface hopping and multiphoton ionisation study of the photodissociation dynamics of $\mathrm{CS_2}$
[arXiv:1712.05634]
New ab-initio surface hopping simulations of the excited state dynamics of CS$_2$ including spin-orbit coupling are compared to new experimental measurements using a multiphoton ionisation probe in a photoelectron spectroscopy experiment. The calculations highlight the importance of the triplet states even in the very early time dynamics of the dissociation process and allow us to unravel the signatures in the experimental spectrum, linking the observed changes to both electronic and nuclear degrees of freedom within the molecule..
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2017-11-09
17:14
[PUBDB-2017-11840] Contribution to a book
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Capturing nanoscale fireworks
Photon Science 2016 - Highlights and Annual Report (ISBN 978-3-945931-09-7) Hamburg : Verlag Deutsches Elektronen-Synchrotron Hamburg, 2 pp. (2017)
Surfaces, thin films and interfacesFigure 1X-ray diffraction patterns of pristine and pre-heated xenon clusters. The top panel shows diffraction from a pristine spherical cluster. [...]
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2017-11-09
10:47
[PUBDB-2017-11809] Journal Article
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Characterization of Ammonia Binding to the Second Coordination Shell of the Oxygen-Evolving Complex of Photosystem II
Dalton transactions 46, 16089 - 16095 (2017) [10.1039/C7DT03901H]  GO
The second-shell ammonia binding sites near the OEC (oxygen-evolving complex) of PSII are characterized by combined Continuum Electrostatic/Monte Carlo (MCCE), QM/MM and DFT calculations and compared with new and earlier experimental measurements. MCCE shows ammonia has significant affinity at 6 positions but only two significantly influence the OEC. [...]
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