FemEx-NL2017 TentativeProgram Thursday22June2017 Welcome Sessionchair:O.Eisenstein K.Pierloot Recent developments in multiconfigurational bio-inorganicchemistry S.Harris Mind the gap: Bridging between atomistic models and the continuum limit with fluctuatingfiniteelementanalysis H.Bolvin First-principles calculations of magnetic propertiesofactinidecomplexes Coffee Sessionchair:L.Visscher K.Coutinho Theoretical studies of the photophysics of moleculesincomplexenvironments B.Braida 1,3 dipoles: Valence bond study of their diradical character and reactivity toward alke(y)nes C.Filippi ExtendingtheapplicabilityofquantumMonte Carlomethodstolargemolecules T.Lamberts Tunneling of hydrogen transfer reactions on andininterstellarices J.deRuiter Aclosedsystemapproachfortheinvestigation of chemical steps involving proton and electrontransfer Dinner Posters 14.15–14.30 R.Broer 14.30–15.10 15.10–15.40 15.40–16.10 16.10–16.40 16.40–17.20 17.20–17.50 17.50–18.20 18.20–18.35 18.35–18.50 19.00–20.30 20.30–22.30 09.00–09.40 09.40–10.10 10.10–10.40 10.40–11.10 11.10–11.40 11.40–12.10 12.10–12.25 12.25–12.40 12.40–14.30 14.30–15.10 15.10–15.40 15.40–16.10 16.10–16.40 16.40–17.20 17.20–17.50 17.50–18.20 18.20–18.35 18.35–18.50 19.00–20.30 20.30–21.40 Friday23June2017 Sessionchair:D.Geerke M.Swart Spinstateconsistentdensityfunctionals H.Cuppen Zooming in on solid-to-solid polymorphic transitionsinaminoacidcrystals C.Domene Studies of transport in ion channels using computersimulation Coffee Sessionchair:K.Giesbertz S.Faraji Insights into light-driven DNA repair by photolyases J.Wu Aromaticity-modulated noncovalent interactions A.Cunha Probing orientation of RecA on a membrane withinfraredspectroscopy M.Heshmat Non-metal catalyzed H2 splitting and hydrogenation of carbonyl compounds: Cooperation of Lewis acidity of the activated carbonylcarbonandLewisbasicityofsolvent Lunch Sessionchair:T.Helgaker M.J.Calhorda Photophysical properties of iminopyrrolyl boroncomplexes:ADFTstudy E.Dumont Molecular dynamics investigation of DNA tandemlesionsrepair T.vanErp Rareeventsimulationsrevealsubtlekeysteps inaqueoussilicatecondensation Coffee Sessionchair:E.J.Meijer K.Pernal IntriguingvanderWaalsinteractionsrevealed byelectron-groupsembeddingapproach R.Bulo New developments in adaptive QM/MM: Modelingchemistryinwater M.Alonso The role of aromaticity and the π-conjugation topology in expanded porphyrins as singlemoleculeswitches O.Carstensen Reactive molecular dynamics with ReaxFF: Complex chemical engineering processes simulatedattheatomisticlevel M.deVetta Thermal stability of liposome drug carriers investigatedbyclassicalmoleculardynamics Dinner Sessionchair:B.Mennucci P.Rudolf Howtokeepwomen(andmen)inscience 09.00–09.30 09.30–10.00 10.00–10.30 10.30–11.00 11.00–11.30 11.30–12.00 12.00–12.15 12.15–12.30 12.30–14.00 14.00–14.40 14.40–15.10 15.10–15.25 15.25–16.00 16.00–16.30 16.30–16.45 16.45–19.00 19.00–21.30 Saturday24June2017 Sessionchair:P.Gori-Giorgi H.Bahmann Energydensitiesinthestrongcorrelationlimit withindensityfunctionaltheory M.Hellgren Correlation energy functionals based on diagrammaticmany-bodytheory B.Keller Advanced discretization methods for Markov statemodelsofmoleculardynamics Coffee Sessionchair:R.W.A.Havenith P.van Symmetrybreakingandultrafastprocessesin Loosdrecht skyrmionicmaterials J.Meyer Modeling heat dissipation at the nanoscale: A taleaboutexcitingelectronsandphonons... D.Lesnicki Understandingwaterrelaxationatinterfaces P.SanchezTheoretical study of the photochemical Murcia properties of polypyridyl Ru(II) complexes at theinterfacesolution/lipidmembrane Lunch Sessionchair:F.M.Bickelhaupt O.Mo Beryllium bond outstanding features: Spontaneous formation of radicals, design of anionsponges,andBe-Beone-electronbonds L.Orian 200 Years of selenium: Aspects of the chemistry and biochemistry of the moon elementdisclosedinsilico F.de Inverse molecular design: Exploiting Vleeschouwer substitutioneffectsinasystematicmanner Coffee Sessionchair:J.Vreede I.CorralPérez Photosensitizersbasedonnaturalnucleobases derivatives:Hackingthe(genetic)code N.Gaston Designingsuperatomicassemblies Guidedwalkintheforest/freetime Conferencedinner:barbecueinthewoodsnearthehotel 09.00–09.40 09.40–10.10 10.10–10.40 10.40–11.10 11.10–11.40 11.40–12.10 12.10–12.25 12.25–12.40 12.40–12.50 12.50–13.00 13.00–14.30 Sunday25June2017 Sessionchair:F.Buda P.Rudolf Seeatomsmoveinrealtime:ultrafastelectron diffraction C.Calzado Electronicstructureandmagneticinteractions in hybrid organic-inorganic multifunctional compounds S.Riniker Replica-exchange enveloping distribution sampling (RE-EDS) to calculate relative bindingfreeenergies Coffee Sessionchair:I.Infante A.Borschevsky Diatomic molecules as probes for physics beyond the Standard Model: Theoretical perspective C.Sousa SpinstatesinFe(II)materials J.Herzfeld Chemistry with semi-classical electrons: Reaction trajectories auto-generated by subatomisticforcefields P.W.Langhoff On the question of atoms and bonds in molecules C.Fonseca Posterprizes Guerra FEMEXteam Closure Lunch
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