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Program


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Sunday, April 27

19:00 – 20:00 Registration and welcome cocktail


Monday, April 28

Session 1

Chair: P. Calaminici

09:00 – 09:30 Organizers: Opening
09:30 – 10:00 D.R. Salahub: deMon quo vadis
10:00 – 10:30 G.Geudtner: The status of the deMon2k program
10:30 – 11:00 L.G.M. Pettersson: Real-Time Observation with an X-ray Laser 10:30 – 11:00 L.G.M. Pettersson: of Surface Bond Breaking and Reactions
11:00 – 11:30 Coffee Break

Session 2

Chair: A. Vela

11:30 – 12:00 D. Cremer: Electron Correlation as described by WFT and DFT
12:00 – 12:30 J.V. Ortiz: Propagator Concepts for the Interpretation of 12:00 12:00 – 12:30 J.V. Ortiz: Spectra, Energetics and Transport
12:30 – 13:00 J.M. del Campo: Assessment of Hybrid Functionals within 12:30 – 13:00 J.M. del Campo: deMon2k
13:00 – 15:00 Lunch Break

Session 3

Chair: A.M. Köster

15:00 – 15:30 S.B. Trickey: Outlook for Lower-rung Exchange-Correlation 13:00 – 13:30 S.B. Trickey: Functionals for Faster Simulations
15:30 – 16:00 M.E. Casida: Beginners' Introduction to What DFTB Might Be 15:30 – 16:00 M.E. Casida: Able to Do for Organic Electronics
16:00 – 16:30 H. Anderson Duarte: Investigation of Nanotubes With Well 16:00 – 16:30 H. Anderson Duarte: Defined Structures using a New SCC-16:00 – 16:30 H. Anderson Duarte: DFTB Parameterization Method
16:30 – 17:00 A. Posada-Amarillas: Computational modelling of mono- and 16:30 – 17:00 A. Posada-Amarillas: bimetallic nanoparticles through semi-16:30 – 17:00 A. Posada-Amarillas: empiric potentials
17:00 – 17:30 Coffee Break

Session 4: Round Table

Chair: R. Flores-Moreno

17:30 – 18:00 Round Table I: Methods in deMon2k
Tuesday, April 29

Session 5

Chair: M.E. Casida

09:00 – 09:30 I.L. Garzón: Optical and Chiroptical Properties of Organo-09:00 – 09:30 I.L. Garzón: metallic Nanomaterials
09:30 – 10:00 B.A. Zúñiga Gutiérrez: Magnetic Properties in deMon2k
10:00 – 10:30 D. Mejía-Rodríguez: Towards linear scaling molecular 10:00 – 10:00 – 10:30 D. Mejía-Rodríguez: response theory
10:30 – 11:00 R. Delgado-Venegas: Analytic Second Derivatives in ADFT
11:00 – 11:30 Coffee Break

Session 6

Chair: H. Anderson Duarte

11:30 – 12:00 C.M. Zicovich-Wilson: Full exploitation of symmetry in 11:30 – 11:30 – 12:00 C.M. Zicovich-Wilson: periodic LCAO ab initio calculations
12:00 – 12:30 P. Calaminici: Canonical Dynamics in deMon2k
12:30 – 13:00 L.F.L. Oliveira: Investigation of atomic and molecular cluster 12:30 – 13:00 L.F.L. Oliveira: with DFTB: Energetics and thermodynamics
13:00 – 15:00 Lunch Break

Session 7

Chair: G.Geudtner

15:00 – 15:30 A. Álvarez Ibarra: Born-Oppenheimer molecular dynamics of 15:00 – 15:30 A. Álvarez Ibarra: biological systems in deMon2k
15:30 – 16:00 J.M. Vásquez Pérez: Computation of partition functions with 15:30 – 16:00 J.M. Vásquez Pérez: the Multiple Histogram Method
16:00 – 16:30 R. Flores-Moreno: Non-Born-Oppenheimer post-Hartree-Fock 16:00 – 16:30 R. Flores-Moreno: calculations with deMon2k
16:30 – 17:00 Coffee Break

Session 8: Round Tables

Chairs: A. de la Lande & A.M. Köster

17:00 – 17:30 Round Table II Molecular Properties in deMon2k
17:30 – 18:00 Round Table III Molecular Simulation in deMon2k
18:00 – 20:00 Poster Session and Canapes
Wednesday, April 30

Session 9

Chair: J.M. del Campo

09:00 – 09:30 D.Q. Wei: QM/MM Studies of Enzymatic Catalysis
09:30 – 10:00 T. Mineva: Dynamics of hybrid organic-inorganic interfaces
10:00 – 10:30 A. de la Lande: The hydroxylation mechanism of noncoupled 10:00 – 10:30 A. de la Lande: copper oxygenases
10:30 – 11:00 C.Z. Gómez-Castro: The role of Asp1 in the coordination of 10:30 – 11:00 C.Z. Gómez-Castro: Cu(II) to the amyloid-beta peptide
11:00 – 11:30 Coffee Break

Session 10

Chair: R. Flores-Moreno

11:30 – 12:00 M.R. Beltrán: Theory and Anion Photoelectron Studies of 11:30 – 12:00 M.R. Beltrán: Transition Metal Clusters
12:00 – 12:30 M. Rapacioli: Extensions of DFTB to treat long-range 12:00 – 12:00 – 12:30 M. Rapacioli: interactions
12:30 – 13:00 A. Vela: GGA exchange with correct asymptotics
13:00 – 13:30 A.M. Köster: From Quantum Chemistry to Molecular 13:00 – 13:00 – 13:30 A.M. Köster: Simulations
13:30 – 16:00 Lunch Break

Session 11: Round Table & Action Items

Chairs: S.B. Trickey & D.R. Salahub

16:00 – 16:30 Round Table IV Documentation and Tutorial
16:30 – 17:00 Action Items
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