FemEx-NL 2017 - Theoretical Chemistry Groningen

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