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000727557 020__ $$a9783319187471$$qelectronic book
000727557 020__ $$a3319187473$$qelectronic book
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000727557 035__ $$aSP(OCoLC)ocn910878065
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000727557 049__ $$aISEA
000727557 050_4 $$aQD501$$b.D65 2015eb
000727557 08204 $$a541/.394$$223
000727557 1001_ $$aDohn, Asmus Ougaard,$$eauthor.
000727557 24510 $$aTransient changes in molecular geometries and how to model them$$h[electronic resource] :$$bsimulating chemical reactions of metal complexes in solution to explore dynamics, solvation, coherence, and the link to experiment /$$cAsmus Ougaard Dohn.
000727557 264_1 $$aCham :$$bSpringer,$$c[2015]
000727557 264_4 $$c©2015
000727557 300__ $$a1 online resource (xxxviii, 146 pages) :$$billustrations.
000727557 336__ $$atext$$btxt$$2rdacontent
000727557 337__ $$acomputer$$bc$$2rdamedia
000727557 338__ $$aonline resource$$bcr$$2rdacarrier
000727557 4901_ $$aSpringer theses
000727557 500__ $$a"Doctoral thesis accepted by the Technical University of Denmark, Denmark."
000727557 504__ $$aIncludes bibliographical references.
000727557 5050_ $$aIntroduction and Background -- Treating Relativistic Effects in Transition Metal Complexes -- X-Ray Scattering from Purely Classical MD -- Direct Dynamic Simulations of Ir2(Dimen)4(2+).-Directs Dynamics Simulations of the Ru=Co Complex -- Summary -- Appendix.
000727557 506__ $$aAccess limited to authorized users.
000727557 520__ $$aThis thesis examines various aspects of excess excitation energy dissipation via dynamic changes in molecular structure, vibrational modes and solvation. The computational work is carefully described and the results are compared to experimental data obtained using femtosecond spectroscopy and x-ray scattering. The level of agreement between theory and experiment is impressive and provides both a convincing validation of the method and significant new insights into the chemical dynamics and molecular determinants of the experimental data. Hence, the method presented in the thesis has the potential to become a very important contribution to the rapidly growing field of femtosecond x-ray science, a trend reflected in the several free-electron x-ray lasers (XFELs) currently being built around the world. Light-induced chemical processes are accompanied by molecular motion of electrons and nuclei on the femtosecond time scale. Uncovering these dynamics is central to our understanding of the chemical reaction on a fundamental level. Asmus O. Dohn has implemented a highly efficient QM/MM Direct Dynamics method for predicting the solvation dynamics of transition metal complexes in solution.
000727557 588__ $$aOnline resource; title from PDF title page (SpringerLink, viewed June 12, 2015).
000727557 650_0 $$aMolecular dynamics$$xSimulation methods.
000727557 650_0 $$aChemical reactions$$xSimulation methods.
000727557 650_0 $$aMolecular structure.
000727557 650_0 $$aMetal complexes.
000727557 830_0 $$aSpringer theses.
000727557 852__ $$bebk
000727557 85640 $$3SpringerLink$$uhttps://univsouthin.idm.oclc.org/login?url=http://link.springer.com/10.1007/978-3-319-18747-1$$zOnline Access$$91397441.1
000727557 909CO $$ooai:library.usi.edu:727557$$pGLOBAL_SET
000727557 980__ $$aEBOOK
000727557 980__ $$aBIB
000727557 982__ $$aEbook
000727557 983__ $$aOnline
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